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@ -1,167 +1,152 @@
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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<head>
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<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" />
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<title>Theory of Cluster Dynamics</title>
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<link href="../style.css" rel="stylesheet" type="text/css" />
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<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="../index.html">Home</a></li>
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<li><a href="../intro.html">Introductory Overview</a></li>
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<li><a href="../research.html">Scientific Information</a></li>
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<li><a href="../staff.html">Staff</a></li>
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</ul>
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</div>
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</div>
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<div id="image">
|
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<p><font color="white" size="6"><b>Theory of Cluster Dynamics</b></font><font size="5"><br>
|
||||
</font><font size="6">
|
||||
</font><font size="5">The Toulouse - Erlangen Collaboration</font></p>
|
||||
|
||||
</div>
|
||||
|
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<a name="oben">
|
||||
<div id="content">
|
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|
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<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;">
|
||||
<div style="width:220px;float:left;text-align:center;font-weight:900;font-size:12px;">
|
||||
<a href="detail1.html">1. Analysis of cluster dynamics</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="detail2.html"> 2. Clusters in external fields</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../tddft-md/formal.html"> 3. Theoretical developments </a>
|
||||
</div>
|
||||
|
||||
</div>
|
||||
</a>
|
||||
|
||||
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Analysis of cluster dynamics</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
|
||||
<!-- START CONTENT HERE -->
|
||||
|
||||
|
||||
|
||||
|
||||
<p>
|
||||
<img src="figs/na8p_mie.gif" width="250" align="right">
|
||||
<br><br>
|
||||
The basic dynamical property of a metal cluster is the optical
|
||||
absorption spectrum which has a pronounced collection of strength in
|
||||
the region of the Mie plasmon. TDLDA driven with small amplitude
|
||||
excitations allows to explore the optical response [<a href="../literatur.html#own1155">9</a>].
|
||||
The figure beneath shows results for Na<sub>8</sub><sup>+</sup> as
|
||||
example (taken from [<a href="../literatur.html#own1315"><font color="red">???</font></a>]) in comparison
|
||||
to experiment (upper panel) and CI calculations (<font color="red"><b>???</b></font>)(second from above).
|
||||
The overall position of the peak strength is nicely reproduced by all
|
||||
methods, even by the semiclassical approach. CI produces the most
|
||||
detailed spectrum. The green bars show the discrete spectrum as it
|
||||
emerges from the CI calculation, and the red curve results from Lorentzian
|
||||
smoothing which simulates to some extend the finite experimental
|
||||
resolution and thermal fluctuations. The enormous number of spectral
|
||||
lines (green) is due to electronic correlations which are absent in
|
||||
TDLDA. Nonetheless, the unavoidable smoothing overrules these details
|
||||
and makes TDLDA spectra competitive. It is noteworthy that also the
|
||||
semiclassical approximation (Vlasov-LDA) performs surprisingly well.
|
||||
This provides a good starting point for the subsequent applications
|
||||
in more energetic situations.
|
||||
<br>
|
||||
</p>
|
||||
|
||||
|
||||
|
||||
<p>
|
||||
<br><br><br><br><br>
|
||||
<img src="figs/na_vgl_small.gif" width="400" align="left">
|
||||
<br><br>
|
||||
Laser induced direct photo-emission of electrons allows to conclude on
|
||||
the clusters single-electron states by measuring the photo-electron
|
||||
spectra (PES). TDLDA with appropriate self-interaction correction
|
||||
(SIC) [<a href="../literatur.html#own1252">277</a>] allows to simulate that
|
||||
process in detail [<a href="../literatur.html#own1227">251</a>] . The figure to
|
||||
the left shows two examples for two clusters which are nearly
|
||||
spherical (taken from [<a href="../literatur.html#own1285">304</a>]). The arrows
|
||||
indicate the level classification according to principal quantum
|
||||
number and angular momentum. The PES depend, of course, on the
|
||||
direction of emission (checked here are the case where the cluster
|
||||
axis is ``perpendicular'' or ``parallel'' to the laser
|
||||
polarization). Experiments take an average over all direction.
|
||||
The summed theoretical PES agree fairly well with the data.
|
||||
|
||||
</p>
|
||||
|
||||
|
||||
|
||||
<p>
|
||||
<br><br><br><br>
|
||||
<img src="figs/na41p+3_comb.gif" width="350" align="right">
|
||||
<br><br><br><br><br>
|
||||
Pump and probe (P&P) techniques are an extremely powerful tool for
|
||||
time-resolved analysis. The complexity of clusters allows an
|
||||
enormous manifold of P&P scenarios. The figure to the right sketches
|
||||
a simple and robust scenario for a nearly spherical cluster, actually
|
||||
Na<sub>41</sub><sup>+</sup> [<a href="../literatur.html#own1246">290</a>]. The idea is to map the
|
||||
radius vibrations of the cluster by an off-resonant laser pulse. The
|
||||
pump pulse ionizes the Na<sub>41</sub><sup>+</sup> within 50 fs by three more charge
|
||||
units, see second panel from top for dipole response (black line) and first
|
||||
panel for ionization. The generated Coulomb pressure drives
|
||||
oscillations of the radius <i>R<sub>ion</sub></i>, shown in the lowest panel.
|
||||
</br></br>
|
||||
|
||||
The Mie plasmon
|
||||
frequency depends on the cluster extension as w<sub>Mie</sub>~
|
||||
R<sup>-3/2</sup> and oscillates with opposite phase, see third panel. Thus
|
||||
the changing distance to the off-resonant laser frequency (green
|
||||
horizontal line) modulates the dipole response to probe pulses
|
||||
accordingly (second panel) which, in turn, yields changing ionization
|
||||
through the probe pulse as function of delay time. The final
|
||||
ionization (upper panel) becomes then a direct map of the underlying
|
||||
breathing oscillations of the cluster.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
</p>
|
||||
<center>
|
||||
<table width="70%">
|
||||
<tr>
|
||||
<td align="right">
|
||||
<a href="#top">Back to top </a>
|
||||
</td>
|
||||
</tr>
|
||||
</table>
|
||||
</center>
|
||||
|
||||
|
||||
|
||||
</div>
|
||||
</div>
|
||||
<head>
|
||||
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
|
||||
<title>Theory of Cluster Dynamics</title>
|
||||
<link href="../style.css" rel="stylesheet" type="text/css" />
|
||||
</head>
|
||||
<body>
|
||||
<div id="container">
|
||||
<div id="header">
|
||||
<div id="menu">
|
||||
<div id="navMenu">
|
||||
<ul>
|
||||
<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="../index.html">Home</a></li>
|
||||
<li><a href="../intro.html">Introductory Overview</a></li>
|
||||
<li><a href="../research.html">Scientific Information</a></li>
|
||||
<li><a href="../staff.html">Staff</a></li>
|
||||
<li><a href="../publications.html">Publications/Talks</a></li>
|
||||
<li><a href="../contact.html">Contact</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div id="image">
|
||||
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
|
||||
size="5"><br />
|
||||
</font><font size="6"> </font><font size="5">The Toulouse -
|
||||
Erlangen Collaboration</font></p>
|
||||
</div>
|
||||
<a name="oben"> </a>
|
||||
<div id="content"><a name="oben"> </a>
|
||||
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;"><a
|
||||
name="oben">
|
||||
</a>
|
||||
<div style="width:180px;float:left;text-align:center;font-size:10px"><a
|
||||
name="oben">
|
||||
</a><a href="../tddft-md/formal.html">1. Theoretical developments </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-size:12px;">
|
||||
<a href="detail1.html"> 2. Analysis of cluster
|
||||
dynamics </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-weight:900;font-size:10px;">
|
||||
<a href="detail2.html"> 3. Clusters in strong external
|
||||
fields </a> </div>
|
||||
<div style="width:180px;float:left;text-align:center;font-weight:900;font-size:10px;">
|
||||
<a href="../tddft-md/detailQMMM.html"> 4. Embedded clusters </a> </div>
|
||||
</div>
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Analysis of cluster dynamics</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
<!-- START CONTENT HERE -->
|
||||
<p> <img src="figs/na8p_mie.gif" width="250" align="right" /> <br />
|
||||
<br />
|
||||
The basic dynamical property of a metal cluster is the optical
|
||||
absorption spectrum which has a pronounced collection of
|
||||
strength in the region of the Mie plasmon. TDLDA driven with
|
||||
small amplitude excitations allows to explore the optical
|
||||
response [<a href="../publications.html#Cal97">Cal97</a>]. The
|
||||
figure beneath shows results for Na<sub>8</sub><sup>+</sup> as
|
||||
example (taken from [<a href="../publications.html#Leg06">Leg06</a>])
|
||||
in comparison to experiment (upper panel) and CI calculations
|
||||
(second from above). The
|
||||
overall position of the peak strength is nicely reproduced by
|
||||
all methods, even by the semiclassical approach. CI produces
|
||||
the most detailed spectrum. The green bars show the discrete
|
||||
spectrum as it emerges from the CI calculation, and the red
|
||||
curve results from Lorentzian smoothing which simulates to
|
||||
some extend the finite experimental resolution and thermal
|
||||
fluctuations. The enormous number of spectral lines (green) is
|
||||
due to electronic correlations which are absent in TDLDA.
|
||||
Nonetheless, the unavoidable smoothing overrules these details
|
||||
and makes TDLDA spectra competitive. It is noteworthy that
|
||||
also the semiclassical approximation (Vlasov-LDA) performs
|
||||
surprisingly well. This provides a good starting point for the
|
||||
subsequent applications in more energetic situations. <br />
|
||||
</p>
|
||||
<p> <br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<img src="figs/na_vgl_small.gif" width="400" align="left" /> <br />
|
||||
<br />
|
||||
Laser induced direct photo-emission of electrons allows to
|
||||
conclude on the clusters single-electron states by measuring
|
||||
the photo-electron spectra (PES). TDLDA with appropriate
|
||||
self-interaction correction (SIC) [<a href="../publications.html#Leg02">Leg02</a>]
|
||||
allows to simulate that process in detail [<a href="../publications.html#Poh00">Poh00</a>]
|
||||
. The figure to the left shows two examples for two clusters
|
||||
which are nearly spherical (taken from [<a href="../publications.html#Poh03">Poh03</a>]).
|
||||
The arrows indicate the level classification according to
|
||||
principal quantum number and angular momentum. The PES depend,
|
||||
of course, on the direction of emission (checked here are the
|
||||
case where the cluster axis is ``perpendicular'' or
|
||||
``parallel'' to the laser polarization). Experiments take an
|
||||
average over all direction. The summed theoretical PES agree
|
||||
fairly well with the data. </p>
|
||||
<p> <br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<img src="figs/na41p+3_comb.gif" width="350" align="right" />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
Pump and probe (P&P) techniques are an extremely powerful
|
||||
tool for time-resolved analysis. The complexity of clusters
|
||||
allows an enormous manifold of P&P scenarios. The figure
|
||||
to the right sketches a simple and robust scenario for a
|
||||
nearly spherical cluster, actually Na<sub>41</sub><sup>+</sup>
|
||||
[<a href="../publications.html#And02">And02</a>]. The idea is to
|
||||
map the radius vibrations of the cluster by an off-resonant
|
||||
laser pulse. The pump pulse ionizes the Na<sub>41</sub><sup>+</sup>
|
||||
within 50 fs by three more charge units, see second panel from
|
||||
top for dipole response (black line) and first panel for
|
||||
ionization. The generated Coulomb pressure drives oscillations
|
||||
of the radius <i>R<sub>ion</sub></i>, shown in the lowest
|
||||
panel. <br />
|
||||
<br />
|
||||
The Mie plasmon frequency depends on the cluster extension as
|
||||
w<sub>Mie</sub>~ R<sup>-3/2</sup> and oscillates with opposite
|
||||
phase, see third panel. Thus the changing distance to the
|
||||
off-resonant laser frequency (green horizontal line) modulates
|
||||
the dipole response to probe pulses accordingly (second panel)
|
||||
which, in turn, yields changing ionization through the probe
|
||||
pulse as function of delay time. The final ionization (upper
|
||||
panel) becomes then a direct map of the underlying breathing
|
||||
oscillations of the cluster. </p>
|
||||
<center>
|
||||
<table width="70%">
|
||||
<tbody>
|
||||
<tr>
|
||||
<td align="right"> <a href="#top">Back to top </a> </td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</center>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
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</div>
|
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<div id="footer">
|
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<p></p>
|
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</div>
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|
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|
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<div id="footer">
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|
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</html>
|
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|
153
analysis/detail1.html.bak
Normal file
153
analysis/detail1.html.bak
Normal file
@ -0,0 +1,153 @@
|
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml">
|
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<head>
|
||||
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
|
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<title>Theory of Cluster Dynamics</title>
|
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<link href="../style.css" rel="stylesheet" type="text/css" />
|
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</head>
|
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<body>
|
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<div id="container">
|
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<div id="header">
|
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<div id="menu">
|
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<div id="navMenu">
|
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<ul>
|
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<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="../index.html">Home</a></li>
|
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<li><a href="../intro.html">Introductory Overview</a></li>
|
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<li><a href="../research.html">Scientific Information</a></li>
|
||||
<li><a href="../staff.html">Staff</a></li>
|
||||
<li><a href="../publications.html">Publications/Talks</a></li>
|
||||
<li><a href="../contact.html">Contact</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div id="image">
|
||||
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
|
||||
size="5"><br />
|
||||
</font><font size="6"> </font><font size="5">The Toulouse -
|
||||
Erlangen Collaboration</font></p>
|
||||
</div>
|
||||
<a name="oben"> </a>
|
||||
<div id="content"><a name="oben"> </a>
|
||||
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;"><a
|
||||
name="oben">
|
||||
</a>
|
||||
<div style="width:180px;float:left;text-align:center;font-size:10px"><a
|
||||
name="oben">
|
||||
</a><a href="../tddft-md/formal.html">1. Theoretical developments </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-size:12px;">
|
||||
<a href="detail1.html"> 2. Analysis of cluster
|
||||
dynamics </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-weight:900;font-size:10px;">
|
||||
<a href="detail2.html"> 3. Clusters in strong external
|
||||
fields </a> </div>
|
||||
<div style="width:180px;float:left;text-align:center;font-weight:900;font-size:10px;">
|
||||
<a href="../tddft-md/detailQMMM.html"> 4. Embedded clusters </a> </div>
|
||||
</div>
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Analysis of cluster dynamics</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
<!-- START CONTENT HERE -->
|
||||
<p> <img src="figs/na8p_mie.gif" width="250" align="right" /> <br />
|
||||
<br />
|
||||
The basic dynamical property of a metal cluster is the optical
|
||||
absorption spectrum which has a pronounced collection of
|
||||
strength in the region of the Mie plasmon. TDLDA driven with
|
||||
small amplitude excitations allows to explore the optical
|
||||
response [<a href="../literatur.html#own1155">9</a>]. The
|
||||
figure beneath shows results for Na<sub>8</sub><sup>+</sup> as
|
||||
example (taken from [<a href="../literatur.html#own1315"><font
|
||||
color="red">???</font></a>])
|
||||
in comparison to experiment (upper panel) and CI calculations
|
||||
(<font color="red"><b>???</b></font>)(second from above). The
|
||||
overall position of the peak strength is nicely reproduced by
|
||||
all methods, even by the semiclassical approach. CI produces
|
||||
the most detailed spectrum. The green bars show the discrete
|
||||
spectrum as it emerges from the CI calculation, and the red
|
||||
curve results from Lorentzian smoothing which simulates to
|
||||
some extend the finite experimental resolution and thermal
|
||||
fluctuations. The enormous number of spectral lines (green) is
|
||||
due to electronic correlations which are absent in TDLDA.
|
||||
Nonetheless, the unavoidable smoothing overrules these details
|
||||
and makes TDLDA spectra competitive. It is noteworthy that
|
||||
also the semiclassical approximation (Vlasov-LDA) performs
|
||||
surprisingly well. This provides a good starting point for the
|
||||
subsequent applications in more energetic situations. <br />
|
||||
</p>
|
||||
<p> <br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<img src="figs/na_vgl_small.gif" width="400" align="left" /> <br />
|
||||
<br />
|
||||
Laser induced direct photo-emission of electrons allows to
|
||||
conclude on the clusters single-electron states by measuring
|
||||
the photo-electron spectra (PES). TDLDA with appropriate
|
||||
self-interaction correction (SIC) [<a href="../literatur.html#own1252">277</a>]
|
||||
allows to simulate that process in detail [<a href="../literatur.html#own1227">251</a>]
|
||||
. The figure to the left shows two examples for two clusters
|
||||
which are nearly spherical (taken from [<a href="../literatur.html#own1285">304</a>]).
|
||||
The arrows indicate the level classification according to
|
||||
principal quantum number and angular momentum. The PES depend,
|
||||
of course, on the direction of emission (checked here are the
|
||||
case where the cluster axis is ``perpendicular'' or
|
||||
``parallel'' to the laser polarization). Experiments take an
|
||||
average over all direction. The summed theoretical PES agree
|
||||
fairly well with the data. </p>
|
||||
<p> <br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<img src="figs/na41p+3_comb.gif" width="350" align="right" />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
<br />
|
||||
Pump and probe (P&P) techniques are an extremely powerful
|
||||
tool for time-resolved analysis. The complexity of clusters
|
||||
allows an enormous manifold of P&P scenarios. The figure
|
||||
to the right sketches a simple and robust scenario for a
|
||||
nearly spherical cluster, actually Na<sub>41</sub><sup>+</sup>
|
||||
[<a href="../literatur.html#own1246">290</a>]. The idea is to
|
||||
map the radius vibrations of the cluster by an off-resonant
|
||||
laser pulse. The pump pulse ionizes the Na<sub>41</sub><sup>+</sup>
|
||||
within 50 fs by three more charge units, see second panel from
|
||||
top for dipole response (black line) and first panel for
|
||||
ionization. The generated Coulomb pressure drives oscillations
|
||||
of the radius <i>R<sub>ion</sub></i>, shown in the lowest
|
||||
panel. <br />
|
||||
<br />
|
||||
The Mie plasmon frequency depends on the cluster extension as
|
||||
w<sub>Mie</sub>~ R<sup>-3/2</sup> and oscillates with opposite
|
||||
phase, see third panel. Thus the changing distance to the
|
||||
off-resonant laser frequency (green horizontal line) modulates
|
||||
the dipole response to probe pulses accordingly (second panel)
|
||||
which, in turn, yields changing ionization through the probe
|
||||
pulse as function of delay time. The final ionization (upper
|
||||
panel) becomes then a direct map of the underlying breathing
|
||||
oscillations of the cluster. </p>
|
||||
<center>
|
||||
<table width="70%">
|
||||
<tbody>
|
||||
<tr>
|
||||
<td align="right"> <a href="#top">Back to top </a> </td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</center>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="footer">
|
||||
<p></p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
</body>
|
||||
</html>
|
@ -1,163 +1,99 @@
|
||||
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml">
|
||||
<head>
|
||||
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" />
|
||||
<title>Theory of Cluster Dynamics</title>
|
||||
<link href="../style.css" rel="stylesheet" type="text/css" />
|
||||
</head>
|
||||
|
||||
<body>
|
||||
<div id="container">
|
||||
<div id="header">
|
||||
<div id="menu">
|
||||
<div id="navMenu">
|
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|
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<ul>
|
||||
<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="../index.html">Home</a></li>
|
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|
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|
||||
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|
||||
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|
||||
<div id="image">
|
||||
<p><font color="white" size="6"><b>Theory of Cluster Dynamics</b></font><font size="5"><br>
|
||||
</font><font size="6">
|
||||
</font><font size="5">The Toulouse - Erlangen Collaboration</font></p>
|
||||
|
||||
</div>
|
||||
|
||||
<a name="oben">
|
||||
<div id="content">
|
||||
|
||||
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;">
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../analysis/detail1.html">1. Analysis of cluster dynamics</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;font-weight:900;font-size:12px;">
|
||||
<a href="../analysis/detail2.html"> 2. Clusters in external fields</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../tddft-md/formal.html"> 3. Theoretical developments </a>
|
||||
</div>
|
||||
|
||||
</div>
|
||||
|
||||
</a>
|
||||
|
||||
|
||||
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Clusters in strong external perturbations</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
|
||||
<!-- START CONTENT HERE -->
|
||||
<br>
|
||||
|
||||
<p><img src="figs/na8_nacl_SHG.gif" align="right" width="300">
|
||||
Many experiments are done for clusters in contact with a
|
||||
substrate. The strong interface interaction modifies the cluster and
|
||||
theoretical simulations become more involved. However, some features
|
||||
can only be explored in connection with a substrate. E.g., the
|
||||
symmetry breaking through a surface gives access to second-harmonic
|
||||
generation (SHG). </br></br>
|
||||
|
||||
The figure beneath shows the results from a TDLDA
|
||||
simulation of SHG for Na<sub>8</sub> attached to a NaCl surface
|
||||
[<a href="../literatur.html#own1224">248</a>]. The spectra resulting
|
||||
from
|
||||
irradiation with a 1.4 eV pulse shows nicely the peaks at multiple
|
||||
frequencies. The SHG signal can be enhanced by increasing the laser
|
||||
intensity. This, however, breaks down at some point where the signals
|
||||
are substantially broadened. This is caused by a large ionization
|
||||
which spoils the otherwise clean dipole response of metal clusters.
|
||||
</p>
|
||||
<br>
|
||||
<br>
|
||||
<p>
|
||||
<img src="figs/na6_ar384d_deposit.gif" align="left" width="300">TDLDA
|
||||
coupled with molecular dynamics (MD) for ionic motion is a very
|
||||
powerfull tool to describe cluster dynamics. One application is
|
||||
cluster deposition which is illustrated in the figure on the left. It shows
|
||||
Na<sub>6</sub> impinging on an Ar surface (see [<a
|
||||
href="../literatur.html#own1303">328</a>] for further details). The substrate consists of
|
||||
six layers of Ar
|
||||
taken from an appropriate cut of the Ar fcc structure. The Na<sub>6</sub>
|
||||
cluster consist in a ring of 5 ions topped by one ion on the symmetry
|
||||
axix. The Na<sub>6</sub> approaches the surface with the symmetry axis
|
||||
in <i>z</i>
|
||||
direction (=perpendicular) and the top ion facing away from the
|
||||
surface. </br></br>
|
||||
|
||||
The upper panel shows the evolution of the <i>z</i>
|
||||
coordinates,
|
||||
Na ions in red and Ar atoms in green. The cluster is immediately
|
||||
stopped by the surface. A large fraction of impact momentum is
|
||||
transferred at once to the substrate and propagates with velocity of
|
||||
light through the layers. The large dissipation through energy
|
||||
transfer and intrinsic cluster excitation leads to catching of the
|
||||
cluster by the subtrate. The kinetic energies in the lower panel
|
||||
confirm the dramatic and very fast energy exchange at the moment of
|
||||
first impact. Another fraction of energy, not shown in the figure, is
|
||||
turned into the large shape changes.
|
||||
</p>
|
||||
<br><br>
|
||||
<p>
|
||||
Clusters in the strong fields of extremely intense lasers show a much
|
||||
different dynamics. Core electrons can be released and contribute
|
||||
strongly to the process. The detailed description at the fully quantum
|
||||
mechanical level of TDLDA becomes untractable. However, the
|
||||
excitations involved validate classical approaches. </br></br>
|
||||
|
||||
<img src="figs/MD_fig5.gif" align="right" width="300">
|
||||
The figure to the
|
||||
right shows the result of a molecular dynamics simulation of
|
||||
electronic and ionic dynamics of Na<sub>41</sub><sup>+</sup> under the
|
||||
influence of
|
||||
strong laser fields [<a href="../literatur.html#own1308">332</a>].
|
||||
Ionization is
|
||||
drawn as function of laser intensity. One sees a sharp kink at a
|
||||
critical intensity of I = 10<sup>16</sup> W/cm<sup>2</sup>. This
|
||||
threshold value is
|
||||
explained by the fact that the Coulomb force from the laser field
|
||||
at the threshold just equals the binding forces of the core electrons. The increase is
|
||||
due to the core electrons which now start to participate in the
|
||||
dynamics. This view is illustrated by separating the contributions from
|
||||
valence (green line) and core electrons (red line). There is indeed zero
|
||||
emission from core electrons up to I = 10<sup>16</sup> W/cm<sup>2</sup>
|
||||
and the
|
||||
strong increase above that critical intensity is exclusively due to
|
||||
the contribution from core electrons.
|
||||
<br>
|
||||
<br>
|
||||
<br>
|
||||
</p>
|
||||
<center>
|
||||
<table width="70%">
|
||||
<tr>
|
||||
<td align="right">
|
||||
<a href="#top">Back to top </a>
|
||||
</td>
|
||||
</tr>
|
||||
</table>
|
||||
</center>
|
||||
|
||||
</div>
|
||||
</div>
|
||||
<head>
|
||||
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
|
||||
<title>Theory of Cluster Dynamics</title>
|
||||
<link href="../style.css" rel="stylesheet" type="text/css" />
|
||||
</head>
|
||||
<body>
|
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<div id="container">
|
||||
<div id="header">
|
||||
<div id="menu">
|
||||
<div id="navMenu">
|
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|
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<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="../index.html">Home</a></li>
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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</div>
|
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|
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<div id="image">
|
||||
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
|
||||
size="5"><br />
|
||||
</font><font size="6"> </font><font size="5">The Toulouse -
|
||||
Erlangen Collaboration</font></p>
|
||||
</div>
|
||||
<a name="oben"> </a>
|
||||
<div id="content"><a name="oben"> </a>
|
||||
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;"><a
|
||||
name="oben">
|
||||
</a>
|
||||
<div style="width:180px;float:left;text-align:center;font-size:10px"><a
|
||||
name="oben">
|
||||
</a><a href="../tddft-md/formal.html">1. Theoretical developments </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-size:10px;">
|
||||
<a href="detail1.html"> 2. Analysis of cluster
|
||||
dynamics </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-weight:900;font-size:12px;">
|
||||
<a href="detail2.html"> 3. Clusters in strong external
|
||||
fields </a> </div>
|
||||
<div style="width:180px;float:left;text-align:center;font-weight:900;font-size:10px;">
|
||||
<a href="../tddft-md/detailQMMM.html"> 4. Embedded clusters </a> </div>
|
||||
</div>
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Clusters in strong external perturbations</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
<!-- START CONTENT HERE --> <br />
|
||||
<p> Clusters in the strong fields of extremely intense lasers
|
||||
show a much different dynamics. Core electrons can be released
|
||||
and contribute strongly to the process. The detailed
|
||||
description at the fully quantum mechanical level of TDLDA
|
||||
becomes untractable. However, the excitations involved
|
||||
validate classical approaches. <br />
|
||||
<br />
|
||||
<img src="figs/MD_fig5.gif" width="300" align="right" /> The
|
||||
figure to the right shows the result of a molecular dynamics
|
||||
simulation of electronic and ionic dynamics of Na<sub>41</sub><sup>+</sup>
|
||||
under the influence of strong laser fields [<a href="../publications.html#Bel06">Bel06</a>].
|
||||
Ionization
|
||||
is drawn as function of laser intensity. One sees a sharp kink
|
||||
at a critical intensity of I = 10<sup>16</sup> W/cm<sup>2</sup>.
|
||||
This threshold value is explained by the fact that the Coulomb
|
||||
force from the laser field at the threshold just
|
||||
equals the binding forces of the core electrons.
|
||||
The increase is due to the core electrons which now start to
|
||||
participate in the dynamics. This view is illustrated by
|
||||
separating the contributions from valence (green line) and
|
||||
core electrons (red line). There is indeed zero emission from
|
||||
core electrons up to I = 10<sup>16</sup> W/cm<sup>2</sup> and
|
||||
the strong increase above that critical intensity is
|
||||
exclusively due to the contribution from core electrons. <br />
|
||||
<br />
|
||||
<br />
|
||||
</p>
|
||||
<center>
|
||||
<table width="70%">
|
||||
<tbody>
|
||||
<tr>
|
||||
<td align="right"> <a href="#top">Back to top </a> </td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</center>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="footer">
|
||||
<p></p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
|
99
analysis/detail2.html.bak
Normal file
99
analysis/detail2.html.bak
Normal file
@ -0,0 +1,99 @@
|
||||
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml">
|
||||
<head>
|
||||
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
|
||||
<title>Theory of Cluster Dynamics</title>
|
||||
<link href="../style.css" rel="stylesheet" type="text/css" />
|
||||
</head>
|
||||
<body>
|
||||
<div id="container">
|
||||
<div id="header">
|
||||
<div id="menu">
|
||||
<div id="navMenu">
|
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<ul>
|
||||
<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="../index.html">Home</a></li>
|
||||
<li><a href="../intro.html">Introductory Overview</a></li>
|
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|
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<li><a href="../staff.html">Staff</a></li>
|
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|
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<li><a href="../contact.html">Contact</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div id="image">
|
||||
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
|
||||
size="5"><br />
|
||||
</font><font size="6"> </font><font size="5">The Toulouse -
|
||||
Erlangen Collaboration</font></p>
|
||||
</div>
|
||||
<a name="oben"> </a>
|
||||
<div id="content"><a name="oben"> </a>
|
||||
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;"><a
|
||||
name="oben">
|
||||
</a>
|
||||
<div style="width:180px;float:left;text-align:center;font-size:10px"><a
|
||||
name="oben">
|
||||
</a><a href="../tddft-md/formal.html">1. Theoretical developments </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-size:10px;">
|
||||
<a href="detail1.html"> 2. Analysis of cluster
|
||||
dynamics </a> </div>
|
||||
<div style="width:200px;float:left;text-align:center;font-weight:900;font-size:12px;">
|
||||
<a href="detail2.html"> 3. Clusters in strong external
|
||||
fields </a> </div>
|
||||
<div style="width:180px;float:left;text-align:center;font-weight:900;font-size:10px;">
|
||||
<a href="../tddft-md/detailQMMM.html"> 4. Embedded clusters </a> </div>
|
||||
</div>
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Clusters in strong external perturbations</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
<!-- START CONTENT HERE --> <br />
|
||||
<p> Clusters in the strong fields of extremely intense lasers
|
||||
show a much different dynamics. Core electrons can be released
|
||||
and contribute strongly to the process. The detailed
|
||||
description at the fully quantum mechanical level of TDLDA
|
||||
becomes untractable. However, the excitations involved
|
||||
validate classical approaches. <br />
|
||||
<br />
|
||||
<img src="figs/MD_fig5.gif" width="300" align="right" /> The
|
||||
figure to the right shows the result of a molecular dynamics
|
||||
simulation of electronic and ionic dynamics of Na<sub>41</sub><sup>+</sup>
|
||||
under the influence of strong laser fields [<a href="../literatur.html#own1308">332</a>].
|
||||
Ionization
|
||||
is drawn as function of laser intensity. One sees a sharp kink
|
||||
at a critical intensity of I = 10<sup>16</sup> W/cm<sup>2</sup>.
|
||||
This threshold value is explained by the fact that the Coulomb
|
||||
force from the laser field at the threshold just
|
||||
equals the binding forces of the core electrons.
|
||||
The increase is due to the core electrons which now start to
|
||||
participate in the dynamics. This view is illustrated by
|
||||
separating the contributions from valence (green line) and
|
||||
core electrons (red line). There is indeed zero emission from
|
||||
core electrons up to I = 10<sup>16</sup> W/cm<sup>2</sup> and
|
||||
the strong increase above that critical intensity is
|
||||
exclusively due to the contribution from core electrons. <br />
|
||||
<br />
|
||||
<br />
|
||||
</p>
|
||||
<center>
|
||||
<table width="70%">
|
||||
<tbody>
|
||||
<tr>
|
||||
<td align="right"> <a href="#top">Back to top </a> </td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</center>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="footer">
|
||||
<p></p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
1092
contact.html
1092
contact.html
File diff suppressed because one or more lines are too long
3
contact.html.bak
Normal file
3
contact.html.bak
Normal file
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BIN
images/buch2.png
Normal file
BIN
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<p><font color="white" size="6"><b>Theory of Cluster Dynamics</b></font><font size="5"><br>
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</font><font size="6">
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</font><font size="5">The Toulouse - Erlangen Collaboration</font></p>
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Welcome to our website about the Theory of Cluster Dynamics. We
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are a collaboration between theoretical physics groups of the
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<a href="http://www.theorie2.physik.uni-erlangen.de" target="_blank">
|
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University of Erlangen</a> (Germany) and the
|
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<a href="http://www.lpt.ups-tlse.fr/" target="_blank">
|
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University Paul Sabatier
|
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of Toulouse</a> (France).
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</p>
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<p>
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Here you can find
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and of course references and material to our <a href="publications.html">publications
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and recent talks</a>.
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<div id="infoBoxHeader"><p>Further Reading:</p>
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<p>
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</p><center>
|
||||
<img src="images/buch.jpg" height="243px" width="170px"> </center><p></p>
|
||||
<center>
|
||||
<p>
|
||||
P.-G. Reinhard, E. Suraud<br>
|
||||
"Introduction to Cluster Dynamics"<br>
|
||||
Wiley-VCH (2003)<br>
|
||||
ISBN: 3527403450
|
||||
</p>
|
||||
</center>
|
||||
</div>
|
||||
</div>
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<p>Latest update: June 13th, 2016</p>
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</body></html>
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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<p>Welcome</p>
</div>
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<p> Welcome to our website about the Theory of Cluster Dynamics.
We are a collaboration between theoretical physics groups of the
<a href="http://www.theorie2.physik.uni-erlangen.de" target="_blank">
University of Erlangen</a> (Germany) and the <a href="http://www.lpt.ups-tlse.fr/"
target="_blank">
University Paul Sabatier of Toulouse</a> (France). </p>
<p> Here you can find </p>
<ul>
<li> <a href="intro.html">popular</a> as well as <a href="research.html">scientific
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<br />
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<li> and of course references and material to our <a href="publications.html">publications
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<center> <a href="https://www.wiley.com/en-gb/Introduction+to+Cluster+Dynamics-p-9783527621019"><img
src="images/buch.jpg"
style="width: 116px; height: 166px; margin-top: 30px" /></a>
</center>
<p></p>
<center style="font-size: 9px"> P.-G. Reinhard, E. Suraud<br />
"Introduction to Cluster Dynamics"<br />
Wiley-VCH (2003)<br />
ISBN: 3527403450 </center>
</div>
<p></p>
<div id="HalfLContent">
<center> <a href="https://www.wiley.com/en-gb/An+Introduction+to+Cluster+Science-p-9783527411184"><img
src="images/buch2.png"
style="width: 116px; height: 166px; margin-top: 30px; margin-left: -15px" /></a>
</center>
<p></p>
<center style="font-size: 9px; margin-left: -15px"> Ph. M. Dinh,
P.-G. Reinhard, E. Suraud<br />
"An Introduction to Cluster Science"<br />
Wiley-VCH (2013)<br />
ISBN: 3527411186 </center>
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</div>
<div id="image">
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
size="5"><br />
</font><font size="6"> </font><font size="5">The Toulouse -
Erlangen Collaboration</font></p>
</div>
</div>
<div id="content">
<div id="leftContent">
<div id="contentBox">
<div id="contentBoxHeader">
<p>Welcome</p>
</div>
<div id="contentBoxContent">
<p> Welcome to our website about the Theory of Cluster Dynamics.
We are a collaboration between theoretical physics groups of the
<a href="http://www.theorie2.physik.uni-erlangen.de" target="_blank">
University of Erlangen</a> (Germany) and the <a href="http://www.lpt.ups-tlse.fr/"
target="_blank">
University Paul Sabatier of Toulouse</a> (France). </p>
<p> Here you can find </p>
<ul>
<li> <a href="intro.html">popular</a> as well as <a href="research.html">scientific
|
||||
information </a>about our research projects, </li>
<br />
<li> information about our <a href="staff.html">members </a>and
|
||||
how to <a href="contact.html">contact </a>us, </li>
<br />
<li> and of course references and material to our <a href="publications.html">publications
|
||||
and recent talks</a>.</li>
</ul>
<p></p>
<p><br />
<br />
</p>
</div>
</div>
</div>
<div id="rightContent">
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<p>Further Reading:</p>
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src="images/buch.jpg"
style="width: 116px; height: 166px; margin-top: 30px" /></a>
</center>
<p></p>
<center style="font-size: 9px"> P.-G. Reinhard, E. Suraud<br />
"Introduction to Cluster Dynamics"<br />
Wiley-VCH (2003)<br />
ISBN: 3527403450 </center>
</div>
<p></p>
<div id="HalfLContent">
<center> <a href="https://www.wiley.com/en-gb/An+Introduction+to+Cluster+Science-p-9783527411184"><img
src="images/buch2.png"
style="width: 116px; height: 166px; margin-top: 30px; margin-left: -15px" /></a>
</center>
<p></p>
<center style="font-size: 9px; margin-left: -15px"> Ph. M. Dinh,
P.-G. Reinhard, E. Suraud<br />
"An Introduction to Cluster Science"<br />
Wiley-VCH (2013)<br />
ISBN: 3527411186 </center>
</div>
</div>
</div>
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<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" />
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|
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<li><a href="staff.html">Staff</a></li>
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</ul>
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</div>
|
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</div>
|
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<div id="image">
|
||||
<p><font color="white" size="6"><b>Theory of Cluster Dynamics</b></font><font size="5"><br>
|
||||
</font><font size="6">
|
||||
</font><font size="5">The Toulouse - Erlangen Collaboration</font></p>
|
||||
|
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</div>
|
||||
</div>
|
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|
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<div id="content">
|
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<div id="HalfContent">
|
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|
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<div id="contentBoxHalf">
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<div id="contentBoxHeader">
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<p>Staff at Erlangen</p>
|
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</div>
|
||||
<div id="contentBoxContent">
|
||||
<p>
|
||||
<b>Permanent staff:</b>
|
||||
<ul>
|
||||
<li><a href="PG.html"> Prof. Dr. P.-G. Reinhard</a></li>
|
||||
</ul>
|
||||
</p>
|
||||
<p>
|
||||
<b>PhD Students:</b>
|
||||
<ul>
|
||||
<li>Philipp Wopperer</li>
|
||||
<li>Bernhard Faber</li>
|
||||
<li>
|
||||
<a href="http://www.theorie2.physik.uni-erlangen.de/~baer">
|
||||
Matthias B<>r*</a></li>
|
||||
<li>Frank Fehrer*</li>
|
||||
<li>Andreas Pohl*</li>
|
||||
<li>Karsten Andrae*</li>
|
||||
<li>Michael Mundt*</li>
|
||||
<li>Christian Kohl*</li>
|
||||
<li>M. Montag*</li>
|
||||
</ul>
|
||||
</p>
|
||||
<p>
|
||||
<b>Diploma Students:</b>
|
||||
<ul>
|
||||
<li>Daniel Berger</li>
|
||||
</ul>
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="HalfContent">
|
||||
|
||||
<div id="contentBoxHalf">
|
||||
<div id="contentBoxHeader"><p>Staff at Toulouse</p></div>
|
||||
|
||||
<div id="contentBoxContent">
|
||||
<p><b>Permanent staff:</b>
|
||||
<ul>
|
||||
<li><a href="ES.html">Prof. Dr. E. Suraud</a></li>
|
||||
<li><a href="MD.html">Dr. P. M. Dinh</a></li>
|
||||
</ul>
|
||||
</p>
|
||||
<p>
|
||||
<b>PhD Students:</b>
|
||||
<ul>
|
||||
<li>Gaspard Bousquet</li>
|
||||
<li>F. M<>gi*</li>
|
||||
<li>L. M. Ma*</li>
|
||||
<li>E. Giglio*</li>
|
||||
<li>A. Domps*</li>
|
||||
<li>F. Calvayrac*</li>
|
||||
</ul>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="footer">
|
||||
<p>* former members</p>
|
||||
</div>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
<title>Theory of Cluster Dynamics</title>
<link href="style.css" rel="stylesheet" type="text/css" />
</head>
<body>
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<div id="header">
<div id="menu">
<div id="navMenu">
<ul>
<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="index.html">Home</a></li>
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<li><a href="research.html">Scientific Information</a></li>
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<li><a href="publications.html">Publications/Talks</a></li>
<li><a href="contact.html">Contact</a></li>
</ul>
</div>
</div>
<div id="image">
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
size="5"><br />
</font><font size="6"> </font><font size="5">The Toulouse -
Erlangen Collaboration</font></p>
</div>
</div>
<div id="content">
<div id="HalfContent">
<div id="contentBoxHalf">
<div id="contentBoxHeader">
<p>Permanent Staff</p>
</div>
<div id="contentBoxContent">
<ul>
<li>Prof. Dr. P.-G. Reinhard</li>
<br />
<li><a href="http://www.lpt.ups-tlse.fr/spip.php?article35&lang=en">Prof.
|
||||
E. Suraud</a></li>
<br />
<li><a href="http://www.lpt.ups-tlse.fr/spip.php?article25&lang=en">Prof.
|
||||
Ph. M. Dinh</a></li>
<br />
<li><a href="http://www.lpt.ups-tlse.fr/spip.php?article1183&lang=en">Dr.
|
||||
M. Belkacem</a></li>
</ul>
<p></p>
<br />
</div>
</div>
</div>
<div id="HalfContent">
<div id="contentBoxHalf">
<div id="contentBoxHeader">
<p>Recent non-permanent Staff</p>
</div>
<div id="contentBoxContent">
<p><b>Post-docs:</b> </p>
<ul>
<li>Jose-Maria Escartin*</li>
<li>Thomas Raitza*</li>
</ul>
<p></p>
<p> <b>PhD Students:</b> </p>
<ul>
<li>Philipp Wopperer*</li>
<li>Bernhard Faber*</li>
<li> <a href="http://www.theorie2.physik.uni-erlangen.de/%7Ebaer">
</a>Matthias Baer*</li>
<li>Frank Fehrer*</li>
<li>Nader Slama*</li>
<li>Cong-Zhang Gao*<br />
</li>
<li>Lionel Lacombe*</li>
<li>Charline Lemma</li>
<li>Marc Vincendon</li>
<li>Jordan Heraud</li>
</ul>
<p></p>
</div>
</div>
</div>
</div>
<div id="footer">
<p>* former members</p>
</div>
</div>
</body>
</html>
|
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<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
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<body>
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<div id="header">
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<li style="margin-top:1px;border-top:1px solid #B0C4DE; "><a href="index.html">Home</a></li>
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<li><a href="publications.html">Publications/Talks</a></li>
<li><a href="contact.html">Contact</a></li>
</ul>
</div>
</div>
<div id="image">
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
size="5"><br />
</font><font size="6"> </font><font size="5">The Toulouse -
Erlangen Collaboration</font></p>
</div>
</div>
<div id="content">
<div id="HalfContent">
<div id="contentBoxHalf">
<div id="contentBoxHeader">
<p>Permanent Staff</p>
</div>
<div id="contentBoxContent">
<ul>
<li>Prof. Dr. P.-G. Reinhard</li>
<br />
<li><a href="http://www.lpt.ups-tlse.fr/spip.php?article35&lang=en">Prof.
|
||||
E. Suraud</a></li>
<br />
<li><a href="http://www.lpt.ups-tlse.fr/spip.php?article25&lang=en">Prof.
|
||||
Ph. M. Dinh</a></li>
<br />
<li><a href="http://www.lpt.ups-tlse.fr/spip.php?article1183&lang=en">Dr.
|
||||
M. Belkacem</a></li>
</ul>
<p></p>
<br />
</div>
</div>
</div>
<div id="HalfContent">
<div id="contentBoxHalf">
<div id="contentBoxHeader">
<p>Non-permanent Staff</p>
</div>
<div id="contentBoxContent">
<p><b>Post-docs:</b> </p>
<ul>
<li>Escartin*</li>
<li>Thomas Raitza*</li>
</ul>
<p></p>
<p> <b>PhD Students:</b> </p>
<ul>
<li>Philipp Wopperer*</li>
<li>Bernhard Faber*</li>
<li> <a href="http://www.theorie2.physik.uni-erlangen.de/%7Ebaer">
</a>Matthias Bär*</li>
<li>Frank Fehrer*</li>
<li>Nader Slama*</li>
<li>Cong-Zhang*<br />
</li>
<li>Lionel*</li>
<li>Charline Lemma</li>
<li>Marc Vincendon</li>
<li>Jordan</li>
</ul>
<p></p>
</div>
</div>
</div>
</div>
<div id="footer">
<p>* former members</p>
</div>
</div>
</body>
</html>
|
12
style.css
12
style.css
@ -91,6 +91,18 @@ width:800px;
|
||||
float:left;
|
||||
background:#FFFFFF;
|
||||
}
|
||||
#HalfRContent
|
||||
{
|
||||
width:40%;
|
||||
float:left;
|
||||
background:#FFFFFF;
|
||||
}
|
||||
#HalfLContent
|
||||
{
|
||||
width:40%;
|
||||
float:right;
|
||||
background:#FFFFFF;
|
||||
}
|
||||
#right
|
||||
{
|
||||
width:200px;
|
||||
|
@ -1,155 +1,4 @@
|
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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|
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|
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<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" />
|
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<title>Theory of Cluster Dynamics</title>
|
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|
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|
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|
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|
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<div id="image">
|
||||
<p><a name="top"<font size="5" color="white">Theory of Cluster Dynamics</font><font size="5"></a><br/>
|
||||
</font><font size="6">
|
||||
</font><font size="4">The Toulouse - Erlangen Collaboration</font></p>
|
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|
||||
</div>
|
||||
|
||||
<a name="oben">
|
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<div id="content">
|
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|
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<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;">
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../analysis/detail1.html">1. Analysis of cluster dynamics</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;font-weight:900;font-size:12px;">
|
||||
<a href="../analysis/detail2.html"> 2. Clusters in external fields</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../tddft-md/formal.html"> 3. Theoretical developments </a>
|
||||
</div>
|
||||
|
||||
</div>
|
||||
|
||||
</a>
|
||||
|
||||
|
||||
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Clusters in strong external perturbations</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
|
||||
<!-- START CONTENT HERE -->
|
||||
|
||||
<p><img src="na8_nacl_SHG.gif" align="right" width="300">
|
||||
Many experiments are done for clusters in contact with a
|
||||
substrate. The strong interface interaction modifies the cluster and
|
||||
theoretical simulations become more involved. However, some feature
|
||||
can only be explored in connection with a substrate. E.g., the
|
||||
symmetry breaking through a surface gives access to second-harmonic
|
||||
generation (SHG). The figure benaeth shows the results from a TDLDA
|
||||
simulation of SHG for Na<sub>8</sub> attached to a NaCl surface
|
||||
[<a href="../literatur.html#own1224">248</a>]. The spectra resulting
|
||||
from
|
||||
irradiation with a 1.4 eV pulse shows nicely the peaks at multiple
|
||||
frequencies. The SHG signal can be enhanced by increasing the laser
|
||||
intensity. This, however, breaks down at some point where the signals
|
||||
are substantially broadened. This is caused by a large ionization
|
||||
which spoils the elsewise clean dipole response of metal clusters.
|
||||
</p>
|
||||
<br>
|
||||
<br>
|
||||
<p>
|
||||
<img src="na6_ar384d_deposit.gif" align="left" width="300">TDLDA
|
||||
coupled with molecular dynamics (MD) for ionic motion is a very
|
||||
powerfull tool to describe cluster dynamics. One application is
|
||||
cluster deposition which is illustrated in the left figure. It shows
|
||||
Na<sub>6</sub> impinging on an Ar surface (for the modeling [<a
|
||||
href="../literatur.html#own1303">328</a>]). The substrate consists of
|
||||
six layers of Ar
|
||||
taken from an appropriate cut of the Ar fcc structure. The Na<sub>6</sub>
|
||||
cluster consist in a ring of 5 ions topped by one ion on the symmetry
|
||||
axix. The Na<sub>6</sub> approaches the surface with the symmetry axis
|
||||
in <i>z</i>
|
||||
direction (=perpendicular) and the top ion facing away from the
|
||||
surface. The upper panel shows the evolution of the <i>z</i>
|
||||
coordinates,
|
||||
Na ions in red and Ar atoms in green. The cluster is immediately
|
||||
stopped by the surface. A large fraction of impact momentum is
|
||||
transferred at once to the substrate and propagates with velocity of
|
||||
light through the layers. The large dissipation through energy
|
||||
transfer and intrinsic cluster excitation leads to catching of the
|
||||
cluster by the subtrate. The kinetic energies in the lower panel
|
||||
confirm the dramatic and very fast energy exchange at the moment of
|
||||
first impact. Another fraction of energy, missing in that figure, is
|
||||
turned into the large shape changes.
|
||||
</p>
|
||||
<p>
|
||||
Clusters in the strong fields of extremely intense lasers show a much
|
||||
different dynamics. The core electrons can be released and contribute
|
||||
strongly to the process. The detailed description at the fully quantum
|
||||
mechanical level of TDLDA becomes untractable. However, the
|
||||
excitations involved validate classical approaches. <img
|
||||
src="MD_fig5.gif" align="right" width="300">
|
||||
The figure to the
|
||||
right shows the result of a molecular dynamics simulation of
|
||||
electronic and ionic dynamics of Na<sub>41</sub><sup>+</sup> under the
|
||||
influence of
|
||||
strong laser fields [<a href="../literatur.html#own1308">332</a>].
|
||||
Ionization is
|
||||
drawn as function of laser intensity. One sees a sharp kink at a
|
||||
critical intensity of <i>I</i>=10<sup>16</sup> W/cm<sup>2</sup>. The
|
||||
critical value is
|
||||
diistinguished by the fact that the Coulomb force from the laser field
|
||||
just equals the binding forces of the core electrons. The increase is
|
||||
due to the core electrons which now start to participate in the
|
||||
process. This view is checked by sepparating the contributions from
|
||||
valence (green) and core electrons (red line). There is indeed zero
|
||||
emission from core electrons up to <i>I</i>=10<sup>16</sup> W/cm<sup>2</sup>
|
||||
and the
|
||||
strong increase above that critical intensity is exclusively due to
|
||||
the core contribution.
|
||||
<br>
|
||||
<br>
|
||||
<br>
|
||||
<br>
|
||||
</p>
|
||||
<table>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td>
|
||||
<a href="#oben">back to top</a>
|
||||
</td>
|
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</tr>
|
||||
</table>
|
||||
|
||||
</div>
|
||||
</div>
|
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</div>
|
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</div>
|
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|
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|
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|
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<div id="footer">
|
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<p></p>
|
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</div>
|
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</div>
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|
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="content-type" content="application/xhtml+xml; charset=iso-8859-1" />
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</ul>
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</div>
<div id="image">
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
size="5"><br />
</font><font size="6"> </font><font size="5">The Toulouse -
Erlangen Collaboration</font></p>
</div>
<a name="oben"> </a>
<div id="content"><a name="oben"> </a>
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;"><a
name="oben">
</a>
<div style="width:180px;float:left;text-align:center;font-size:10px"><a
name="oben">
</a><a href="formal.html">1. Theoretical developments </a> </div>
<div style="width:200px;float:left;text-align:center;font-size:10px;">
<a href="../analysis/detail1.html"> 2. Analysis of cluster
dynamics </a> </div>
<div style="width:200px;float:left;text-align:center;font-weight:900;font-size:10px;">
<a href="../analysis/detail2.html"> 3. Clusters in strong external
fields </a> </div>
<div style="width:180px;float:left;text-align:center;font-weight:900;font-size:12px;">
<a href="detailQMMM.html"> 4. Embedded clusters </a> </div>
</div>
<div id="WideContent">
<div id="contentBoxWide">
<div id="contentBoxHeader">
<p> Clusters in contact with a polarizable environment</p>
</div>
<div id="contentBoxContent">
<!-- START CONTENT HERE --> <br />
<p><img src="figs/na8_nacl_SHG.gif" width="300" align="right" />
Many experiments are done for clusters in contact with a
substrate. The strong interface interaction modifies the
cluster and theoretical simulations become more involved.
However, some features can only be explored in connection with
a substrate. E.g., the symmetry breaking through a surface
gives access to second-harmonic generation (SHG). <br />
<br />
The figure beneath shows the results from a TDLDA simulation
of SHG for Na<sub>8</sub> attached to a NaCl surface [<a href="../publications.html#Koh00">Koh00</a>].
|
||||
The spectra resulting from irradiation with a 1.4 eV pulse
shows nicely the peaks at multiple frequencies. The SHG signal
can be enhanced by increasing the laser intensity. This,
however, breaks down at some point where the signals are
substantially broadened. This is caused by a large ionization
which spoils the otherwise clean dipole response of metal
clusters. </p>
<br />
<br />
<p> <img src="figs/na6_ar384d_deposit.gif" width="300" align="left" />TDLDA
|
||||
coupled
|
||||
with molecular dynamics (MD) for ionic motion is a very
powerfull tool to describe cluster dynamics. One application
is cluster deposition which is illustrated in the figure on
the left. It shows Na<sub>6</sub> impinging on an Ar surface
(see [<a href="../publications.html#Feh06">Feh06</a>] for further
details). The substrate consists of six layers of Ar taken
from an appropriate cut of the Ar fcc structure. The Na<sub>6</sub>
cluster consist in a ring of 5 ions topped by one ion on the
symmetry axix. The Na<sub>6</sub> approaches the surface with
the symmetry axis in <i>z</i> direction (=perpendicular) and
the top ion facing away from the surface. <br />
<br />
The upper panel shows the evolution of the <i>z</i>
coordinates, Na ions in red and Ar atoms in green. The cluster
is immediately stopped by the surface. A large fraction of
impact momentum is transferred at once to the substrate and
propagates with velocity of light through the layers. The
large dissipation through energy transfer and intrinsic
cluster excitation leads to catching of the cluster by the
subtrate. The kinetic energies in the lower panel confirm the
dramatic and very fast energy exchange at the moment of first
impact. Another fraction of energy, not shown in the figure,
is turned into the large shape changes. </p>
<br />
<br />
<center>
<table width="70%">
<tbody>
<tr>
<td align="right"> <a href="#top">Back to top </a> </td>
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|
4
tddft-md/detailQMMM.html.bak
Normal file
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tddft-md/detailQMMM.html.bak
Normal file
@ -0,0 +1,4 @@
|
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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<li><a href="../contact.html">Contact</a></li>
</ul>
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</div>
<div id="image">
<p><font size="6" color="white"><b>Theory of Cluster Dynamics</b></font><font
size="5"><br />
</font><font size="6"> </font><font size="5">The Toulouse -
Erlangen Collaboration</font></p>
</div>
<a name="oben"> </a>
<div id="content"><a name="oben"> </a>
<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;"><a
name="oben">
</a>
<div style="width:180px;float:left;text-align:center;font-size:10px"><a
name="oben">
</a><a href="formal.html">1. Theoretical developments </a> </div>
<div style="width:200px;float:left;text-align:center;font-size:10px;">
<a href="../analysis/detail1.html"> 2. Analysis of cluster
dynamics </a> </div>
<div style="width:200px;float:left;text-align:center;font-weight:900;font-size:10px;">
<a href="../analysis/detail2.html"> 3. Clusters in strong external
fields </a> </div>
<div style="width:180px;float:left;text-align:center;font-weight:900;font-size:12px;">
<a href="detailQMMM.html"> 4. Embedded clusters </a> </div>
</div>
<div id="WideContent">
<div id="contentBoxWide">
<div id="contentBoxHeader">
<p> Clusters in strong external perturbations</p>
</div>
<div id="contentBoxContent">
<!-- START CONTENT HERE --> <br />
<p><img src="figs/na8_nacl_SHG.gif" width="300" align="right" />
Many experiments are done for clusters in contact with a
substrate. The strong interface interaction modifies the
cluster and theoretical simulations become more involved.
However, some features can only be explored in connection with
a substrate. E.g., the symmetry breaking through a surface
gives access to second-harmonic generation (SHG). <br />
<br />
The figure beneath shows the results from a TDLDA simulation
of SHG for Na<sub>8</sub> attached to a NaCl surface [<a href="../literatur.html#own1224">248</a>].
|
||||
The spectra resulting from irradiation with a 1.4 eV pulse
shows nicely the peaks at multiple frequencies. The SHG signal
can be enhanced by increasing the laser intensity. This,
however, breaks down at some point where the signals are
substantially broadened. This is caused by a large ionization
which spoils the otherwise clean dipole response of metal
clusters. </p>
<br />
<br />
<p> <img src="figs/na6_ar384d_deposit.gif" width="300" align="left" />TDLDA
|
||||
coupled
|
||||
with molecular dynamics (MD) for ionic motion is a very
powerfull tool to describe cluster dynamics. One application
is cluster deposition which is illustrated in the figure on
the left. It shows Na<sub>6</sub> impinging on an Ar surface
(see [<a href="../literatur.html#own1303">328</a>] for further
details). The substrate consists of six layers of Ar taken
from an appropriate cut of the Ar fcc structure. The Na<sub>6</sub>
cluster consist in a ring of 5 ions topped by one ion on the
symmetry axix. The Na<sub>6</sub> approaches the surface with
the symmetry axis in <i>z</i> direction (=perpendicular) and
the top ion facing away from the surface. <br />
<br />
The upper panel shows the evolution of the <i>z</i>
coordinates, Na ions in red and Ar atoms in green. The cluster
is immediately stopped by the surface. A large fraction of
impact momentum is transferred at once to the substrate and
propagates with velocity of light through the layers. The
large dissipation through energy transfer and intrinsic
cluster excitation leads to catching of the cluster by the
subtrate. The kinetic energies in the lower panel confirm the
dramatic and very fast energy exchange at the moment of first
impact. Another fraction of energy, not shown in the figure,
is turned into the large shape changes. </p>
<br />
<br />
<center>
<table width="70%">
<tbody>
<tr>
<td align="right"> <a href="#top">Back to top </a> </td>
</tr>
</tbody>
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</center>
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</body>
</html>
|
155
tddft-md/detailQMMM_old.html
Normal file
155
tddft-md/detailQMMM_old.html
Normal file
@ -0,0 +1,155 @@
|
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
|
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<html xmlns="http://www.w3.org/1999/xhtml">
|
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<head>
|
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<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" />
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<title>Theory of Cluster Dynamics</title>
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|
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|
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|
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<li><a href="../staff.html">Staff</a></li>
|
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<li><a href="../publications.html">Publications/Talks</a></li>
|
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|
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</ul>
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</div>
|
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</div>
|
||||
<div id="image">
|
||||
<p><a name="top"<font size="5" color="white">Theory of Cluster Dynamics</font><font size="5"></a><br/>
|
||||
</font><font size="6">
|
||||
</font><font size="4">The Toulouse - Erlangen Collaboration</font></p>
|
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|
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</div>
|
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|
||||
<a name="oben">
|
||||
<div id="content">
|
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|
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<div style="margin:15px;width:770px;border:1px solid gray;float:left;font-size:10px;">
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../analysis/detail1.html">1. Analysis of cluster dynamics</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;font-weight:900;font-size:12px;">
|
||||
<a href="../analysis/detail2.html"> 2. Clusters in external fields</a>
|
||||
</div>
|
||||
<div style="width:220px;float:left;text-align:center;">
|
||||
<a href="../tddft-md/formal.html"> 3. Theoretical developments </a>
|
||||
</div>
|
||||
|
||||
</div>
|
||||
|
||||
</a>
|
||||
|
||||
|
||||
|
||||
<div id="WideContent">
|
||||
<div id="contentBoxWide">
|
||||
<div id="contentBoxHeader">
|
||||
<p> Clusters in strong external perturbations</p>
|
||||
</div>
|
||||
<div id="contentBoxContent">
|
||||
|
||||
<!-- START CONTENT HERE -->
|
||||
|
||||
<p><img src="na8_nacl_SHG.gif" align="right" width="300">
|
||||
Many experiments are done for clusters in contact with a
|
||||
substrate. The strong interface interaction modifies the cluster and
|
||||
theoretical simulations become more involved. However, some feature
|
||||
can only be explored in connection with a substrate. E.g., the
|
||||
symmetry breaking through a surface gives access to second-harmonic
|
||||
generation (SHG). The figure benaeth shows the results from a TDLDA
|
||||
simulation of SHG for Na<sub>8</sub> attached to a NaCl surface
|
||||
[<a href="../literatur.html#own1224">248</a>]. The spectra resulting
|
||||
from
|
||||
irradiation with a 1.4 eV pulse shows nicely the peaks at multiple
|
||||
frequencies. The SHG signal can be enhanced by increasing the laser
|
||||
intensity. This, however, breaks down at some point where the signals
|
||||
are substantially broadened. This is caused by a large ionization
|
||||
which spoils the elsewise clean dipole response of metal clusters.
|
||||
</p>
|
||||
<br>
|
||||
<br>
|
||||
<p>
|
||||
<img src="na6_ar384d_deposit.gif" align="left" width="300">TDLDA
|
||||
coupled with molecular dynamics (MD) for ionic motion is a very
|
||||
powerfull tool to describe cluster dynamics. One application is
|
||||
cluster deposition which is illustrated in the left figure. It shows
|
||||
Na<sub>6</sub> impinging on an Ar surface (for the modeling [<a
|
||||
href="../literatur.html#own1303">328</a>]). The substrate consists of
|
||||
six layers of Ar
|
||||
taken from an appropriate cut of the Ar fcc structure. The Na<sub>6</sub>
|
||||
cluster consist in a ring of 5 ions topped by one ion on the symmetry
|
||||
axix. The Na<sub>6</sub> approaches the surface with the symmetry axis
|
||||
in <i>z</i>
|
||||
direction (=perpendicular) and the top ion facing away from the
|
||||
surface. The upper panel shows the evolution of the <i>z</i>
|
||||
coordinates,
|
||||
Na ions in red and Ar atoms in green. The cluster is immediately
|
||||
stopped by the surface. A large fraction of impact momentum is
|
||||
transferred at once to the substrate and propagates with velocity of
|
||||
light through the layers. The large dissipation through energy
|
||||
transfer and intrinsic cluster excitation leads to catching of the
|
||||
cluster by the subtrate. The kinetic energies in the lower panel
|
||||
confirm the dramatic and very fast energy exchange at the moment of
|
||||
first impact. Another fraction of energy, missing in that figure, is
|
||||
turned into the large shape changes.
|
||||
</p>
|
||||
<p>
|
||||
Clusters in the strong fields of extremely intense lasers show a much
|
||||
different dynamics. The core electrons can be released and contribute
|
||||
strongly to the process. The detailed description at the fully quantum
|
||||
mechanical level of TDLDA becomes untractable. However, the
|
||||
excitations involved validate classical approaches. <img
|
||||
src="MD_fig5.gif" align="right" width="300">
|
||||
The figure to the
|
||||
right shows the result of a molecular dynamics simulation of
|
||||
electronic and ionic dynamics of Na<sub>41</sub><sup>+</sup> under the
|
||||
influence of
|
||||
strong laser fields [<a href="../literatur.html#own1308">332</a>].
|
||||
Ionization is
|
||||
drawn as function of laser intensity. One sees a sharp kink at a
|
||||
critical intensity of <i>I</i>=10<sup>16</sup> W/cm<sup>2</sup>. The
|
||||
critical value is
|
||||
diistinguished by the fact that the Coulomb force from the laser field
|
||||
just equals the binding forces of the core electrons. The increase is
|
||||
due to the core electrons which now start to participate in the
|
||||
process. This view is checked by sepparating the contributions from
|
||||
valence (green) and core electrons (red line). There is indeed zero
|
||||
emission from core electrons up to <i>I</i>=10<sup>16</sup> W/cm<sup>2</sup>
|
||||
and the
|
||||
strong increase above that critical intensity is exclusively due to
|
||||
the core contribution.
|
||||
<br>
|
||||
<br>
|
||||
<br>
|
||||
<br>
|
||||
</p>
|
||||
<table>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td>
|
||||
<a href="#oben">back to top</a>
|
||||
</td>
|
||||
</tr>
|
||||
</table>
|
||||
|
||||
</div>
|
||||
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|
||||
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|
||||
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|
||||
|
||||
|
||||
|
||||
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|
||||
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|
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|
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|
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|
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