+ + +

Contact + + + + + + + + + + + + \ No newline at end of file diff --git a/dynamics.html b/dynamics.html new file mode 100644 index 0000000..11e9d97 --- /dev/null +++ b/dynamics.html @@ -0,0 +1,280 @@ + + + + +Theory of Cluster Dynamics + + + + + + + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

+ + +

+ 1. What are clusters? +

+ 2. Why study cluster dynamics? +

+ 3. How we deal with cluster dynamics +

+ +

+ + + +

+ Why study cluster dynamics ? +

+ + + + +
+Cluster dynamics represents a fast developing area of cluster +physics. The field covers various phenomena with impact both +on fundamental cluster research and on potential applications, for +example in cluster engineering. We show in the following a few +emblematic examples of the field.
+
+Clusters are made of electrons and ions. Both are charged particles +which can then be excited by an electromagnetic field. A favorite and +fashionable tool of investigation of cluster dynamics is thus provided +by lasers. The latter deliver to the system electromagnetic +pulses whose characteristics can be tailored +almost at will both in terms of deposited energy and time profile. Some +experiments are also performed by means of collisions between clusters +and highly charged projectiles, as delivered by heavy-ion sources +and facilities.

+In both cases (lasers, ions), electrons and ions +strongly couple to the delivered +electromagnetic field, but at different time scales. Indeed, electrons +are light particles which thus react and evolve at short time scales, +typically the fs (10^-15s). In turn, the much heavier ions +(several thousand times heavier than electrons) evolve on a much longer time scale of +order 100-1000 fs. Of course these time +scales are not fully independent of each other, through the natural +coupling between electrons and ions, and the actual relation +between these two time scales somewhat depends on the deposited energy.
+Let us illustrate the two coupled electron and ion dynamics on a few +examples.
+
+Metal clusters couple especially well to an electromagnetic +perturbation because their electrons are only moderately bound to the +ionic cores. They thus react strongly, for instance to a +laser excitation. The response, called "optical response" (because the emitted light +is to a large extent visible), is the +fingerprint of this coupling.

+The optical response +is caused by the collective oscillations of the cluster electrons +following an excitation by the electromagnetic pulse. The electron +cloud, elastically bound to the ionic cores, oscillates around +them, once displaced from its original position, and radiates +visible light. This collective response provides a signature of the +underlying structure of the irradiated cluster. The "color" of +the irradiated cluster, for example, significantly depends on the size +of the cluster. We thus have here an example where electron dynamics +provides a direct means of investigation of +structure properties. The case is illustrated on Figure 1 where the +frequency (the color) of the optical response of mixed gold and silver +clusters (embedded in an inert glass) is plotted as a function of +cluster size. One can see that the cluster color significantly depends +on size. It means that such golden inclusions in a glass (of course of +various sizes) would deliver a variety of colors, as it was already +well-known by ancient artcrafters (see in the cluster introduction page).
+
+ + + + + + + +

Fig.1: Optical response of mixed +gold and silver clusters, embedded in inert glass, as a function of +size (details). + +

+
+
+The optical response is a rather simple process, involving mostly electrons +(although ions may also interfere, for example when temperatures +are involved). Another interesting case is provided by cluster fission +where ionic motion then plays a key role. When sufficiently charged +(for example after a laser irradiation and escape of several electrons) +a metal cluster may become unstable with respect to fission, exactly as +massive atomic nuclei. It then becomes preferable for the +system to break into two smaller clusters, the fission fragments. In +such processes electrons play a relatively passive role (once the +system is properly charged) and tend to follow the ions during the fission +process. Fission is furthermore characterized by a potential barrier +over which the system has to pass in order to evolve from one +piece to two. This is illustrated in Figure 2 where the +fission barrier of a small metal cluster is shown, together with the different shapes +taken by the system at different deformations (from the smallest: 1 +piece, to the largest: 2 pieces). Figure 3 presents an example of +fission dynamics for another cluster.
+
+ + + + + + + +

+	Fig.2: Potential energy of K₁₂⁺⁺ +as a function of the extension of the cluster (details). + +Fig.3: Movie of the fission of Na₁₄, induced by a laser +irradiation (details). +

+
+
+A most interesting situation is attained when both electron and +ion dynamics explicitely couple to produce elaborate dynamical +scenarios. This is illustrated on the third example we want to present +here. We consider the case of embedded silver clusters, the shape of +which can be tailored, as one can see on Figure 2. Metal clusters +possess a specific frequency at which they couple to light (the optical +response frequency seen above). If one shines a cluster with a laser +precisely tuned at that frequency, one will so much excite the +cluster that it will emit several electrons. This is a typical resonant +behavior as is well known in any oscillating system.

+In this case , if several electrons are stripped during the exposure to the +laser, the cluster may become highly charged and will consequently +expand because of the net charge acquired, as in fission. But full +ionic expansion is hindered here by the fact that the cluster is +included in a matrix. The final result is a somewhat expanded cluster. +This expansion can be further analyzed by irradiating again the cluster +and recording its optical response (pump and probe experiment). As seen above the optical response +provides a signature of the cluster size. A variation in the optical +response thus indicates a structure modification. This is exactly what +one can see on Figure 4. The peak is at the same time broadened and +shifted to a higher wavelength. Moreover the optical response depends +on the laser polarization, reflecting a non-spherical shape of the +cluster. The laser and its preferred coupling to the cluster has thus +allowed to tailor the system shape. This allows to envision +potential applications in laser assisted tailoring of materials at the +nanometer scale.
+
+ + + + + + + +

+	Fig.4: Optical response of +silver clusters embedded in an inert glass (details). +

+
+ + + + + + +

+Back to top +

+ + + + +

+ + + +

+ + diff --git a/fig1_caption.html b/fig1_caption.html new file mode 100644 index 0000000..02b08d8 --- /dev/null +++ b/fig1_caption.html @@ -0,0 +1,27 @@ + + + + + Figure 1: Details + + +The left vertical axis, in eV, stands for the frequency of the optical +response. The corresponding colors in visible light are depicted on the +right of the +figure. The large filled symbols are experimental data, while the small +open symbols, joined +by lines, come from theoretical calculations. From M.Gaudry et al., Phys. Rev. B 64, 085407 (2001).
+ +
+ + + + + + + diff --git a/fig2_caption.html b/fig2_caption.html new file mode 100644 index 0000000..2830fe0 --- /dev/null +++ b/fig2_caption.html @@ -0,0 +1,26 @@ + + + + + Figure 2: Details + + +The extension is quantified by the distance between the fragment +centers of mass. Three ionic configurations are depicted, corresponding +to three stages in the fission process. The valence electron cloud is +also represented for the last fissionning ionic configuration. From +C. Brechignac et al., Phys. +Rev. Lett. 72, 1636 (1994).
+ +
+ + + + + + + + diff --git a/fig3_caption.html b/fig3_caption.html new file mode 100644 index 0000000..0ea6015 --- /dev/null +++ b/fig3_caption.html @@ -0,0 +1,26 @@ + + + + + Figure 3: Details + + +The laser (intensity of 5.10¹⁰ W/cm², frequency +of 2.3 eV, FWHM of 36 fs) excites the Na₁₄ to the Na₁₄³⁺, +which splits in Na₈⁺ and Na₆²⁺ +after 1.2 ps. From P.M. Dinh, P.-G. Reinhard and E. Suraud, J. Phys. B 38, 1637 (2005).
+ +
+ + + + + + + + diff --git a/fig4_caption.html b/fig4_caption.html new file mode 100644 index 0000000..a4ec8d3 --- /dev/null +++ b/fig4_caption.html @@ -0,0 +1,41 @@ + + + + + +Figure 4: Details + + + +The initial embedded clusters are preferably spherical (yellow +cartoon). After irradiation by a laser, the cluster expands and its +shape changes to a +non-spherical configuration (orange cartoon). The corresponding optical +response splits in two parts (green and magenta dots) depending of the +analyzing direction with respect to the laser polarization (in green: +parallel direction; in magenta: perpendicular direction). From +G. Seifert et al., Appl. Phys. +B 71, 795 (2000).
+ + + +
+ + + + + + diff --git a/images/buch.jpg b/images/buch.jpg new file mode 100644 index 0000000..56bce1f Binary files /dev/null and b/images/buch.jpg differ diff --git a/images/burning2.jpg b/images/burning2.jpg new file mode 100644 index 0000000..2f11c92 Binary files /dev/null and b/images/burning2.jpg differ diff --git a/images/film_fission.mpg b/images/film_fission.mpg new file mode 100755 index 0000000..ed46f58 Binary files /dev/null and b/images/film_fission.mpg differ diff --git a/images/fission2.jpg b/images/fission2.jpg new file mode 100644 index 0000000..c1a3761 Binary files /dev/null and b/images/fission2.jpg differ diff --git a/images/fullerenes_nanotubes.gif b/images/fullerenes_nanotubes.gif new file mode 100644 index 0000000..4c9c0d7 Binary files /dev/null and b/images/fullerenes_nanotubes.gif differ diff --git a/images/header630.gif b/images/header630.gif new file mode 100644 index 0000000..203a3fd Binary files /dev/null and b/images/header630.gif differ diff --git a/images/lycurguscup.gif b/images/lycurguscup.gif new file mode 100644 index 0000000..fca90de Binary files /dev/null and b/images/lycurguscup.gif differ diff --git a/images/opt2.jpg b/images/opt2.jpg new file mode 100644 index 0000000..f6d09ca Binary files /dev/null and b/images/opt2.jpg differ diff --git a/index.html b/index.html new file mode 100644 index 0000000..69c2b1b --- /dev/null +++ b/index.html @@ -0,0 +1,110 @@ + + + +Theory of Cluster Dynamics + + + + +

+ + +

+ +

Welcome

+ Welcome to our website about the Theory of Cluster Dynamics. We + are a collaboration between theoretical physics groups of the + + University of Erlangen (Germany) and the + + University Paul Sabatier + of Toulouse (France). +

+ +

+ Here you can find + +

+ popular as well as scientific + information about our research projects, +

+ information about our members and how to contact us, +

+ and of course references and material to our publications + and recent talks. +

+ +

Further Reading:

+ +

+ P.-G. Reinhard, E. Suraud
+ "Introduction to Cluster Dynamics"
+ Wiley-VCH (2003)
+ ISBN: 3527403450 +

+ +

+ + + + + +

+ + + + + + \ No newline at end of file diff --git a/intro.html b/intro.html new file mode 100644 index 0000000..eb0d243 --- /dev/null +++ b/intro.html @@ -0,0 +1,128 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

+ 1. What are clusters? +

+ 2. Why study cluster dynamics? +

+ 3. How we deal with cluster dynamics +

+ +

Introduction to Clusters

+Clusters, or nanoparticles, are mesoscopically small pieces of a given material, typically consisting of 3 to 10⁶ atoms or molecules of the same type. It took time to physicists to identify these "small particles", as they were called before, as objects with specific properties, between large molecules and small pieces of bulk. +

+ Clusters around us + +

+ +Clusters, however, have been used since antiquity by artcraft workers. For instance, Romans used to add gold powder (thus dispersed particles of gold) in glass, producing red stained-glass. + +

+ +

+An amazing example is given by the Lycurgus cup, a Roman vase from the fourth century A.D.: viewed in reflected light (as during the day), the cup appears green. However, in transmitted light, that is, with a light source in it, it appears red. +

+Clusters played also a major role in photography: tiny clusters of Silver bromide AgBr on films, exposed to light, produced clusters of Silver Ag. The longer the exposure, the larger the number of silver clusters and the "darker" the regions of the negative film. +

+ +More recently, the discovery of the C₆₀, the so-called fullerene, has opened a wide field in cluster physics, in theory as well as in experiment. Other fullerenes and nanotubes, which rapidly followed this discovery, exhibit exceptional mechanical and electrical properties and look promising for many applications in industry. +

+On the left are few examples of fullerenes and nanotubes, with various helicities.
+ +

+Neither a molecule nor a piece of bulk +

+A cluster differs quantitatively from a large molecule in the sense that a molecule has usually a small number of isomers (that is, stable spatial configurations for the same number of constituents), whereas a cluster typically exhibits a large number of isomers. For instance, various theoretical models have demonstrated hundreds of isomers of the cluster Ar₁₃ . +

+The difference between a cluster and a small piece of bulk is also significant: the ratio of atoms on the surface to those in the volume is generally not negligible. Indeed finite volume effects are often preponderant in cluster physics and are sources of complexity in the theoretical description of cluster dynamics. +

+One could consider that cluster physics lies between molecular and solid state physics. This field, well identified since the last quarter of the 20th century, now booms, in close relation with quantum chemistry. +

+ +How to produce a cluster in a laboratory? + +

+The first method consists in exposing a material to an external environment (vapor or salt) and inducing the exchange of atoms between the environment and the bulk or the surface. This is a way of manufacturing embedded clusters in glass or deposited on a surface. +

+Since the 1980's, we know how to produce free clusters by a fast expansion of supersonic atomic jets. This experimental method has allowed a great development of cluster physics. Indeed, embedded and deposited clusters are much more involved theoretically than free clusters. This method can also be the first step in the production of deposited and embedded clusters, by colliding free clusters and a matrix. +

+Another typical feature in cluster production is the large scalability in the number of constituents. This allows specific studies with respect to the size of the cluster. +

+ + + + + + +

+Back to top +

+ + +

+ + + + +

+ + diff --git a/literatur.html b/literatur.html new file mode 100644 index 0000000..112d9e3 --- /dev/null +++ b/literatur.html @@ -0,0 +1,571 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

References

+ +

+[341]
V.O. Nesterenko and P.-G. Reinhard and W. Kleinig
Electron excitations in atomic clusters: beyond dipole plasmon
in: Atomic and Molecular Clusters: New Research, editors: F. Columbus, Nova Science, 2006 +

+[338]
M. Bär and B. Jakob and P.-G. Reinhard and C. Toepffer
Excitation of atoms/molecules by highly relativistic ions
Phys. Rev. A 73, 022719 (2006) +

+[337]
K. Andrae and P.M. Dinh and P.-G. Reinhard and E. Suraud
Pump and probe analysis of metal cluster dynamics
to appear Phys. Rev. C 35, 169 (2005) +

+[336]
M. Ma and P.-G. Reinhard and E. Suraud
Dynamics of H₉⁺ in intense laser pulses
preprint nucl-th/0510039; to appear Phys. Rev. C 33, 49 (2005) +

+[334]
V. O. Nesterenko and P.--G. Reinhard and Th. Halfmann and L. I. Pavlov
Two-photon population of electronic infrared quadrupole statesin atomic clusters
subm. Eur. Phys. J. D , (2005) +

+[333]
M. Belkacem and F. Megi and E. Suraud and P.-G. Reinhard and G. Zwicknagel
A Molecular Dynamics description of clusters in strong fields
subm. Phys. Rev. A , (2005) +

+[332]
M. Belkacem and F. Megi and P.-G. Reinhard and E. Suraud and G. Zwicknagel
Coulomb explosion of simple metal clusters in intense laser fields
, (2005) +

+[330]
P.M. Dinh and P.-G. Reinhard and E. Suraud
Time resolved fission in metal clusters
J. Phys. B 38, 1637 (2005) +

+[329]
F. Fehrer and P.-G. Reinhard and E. Suraud
Coupled plasmon and phonon dynamics in embedded Na clusters
Appl. Phys. A 82, 145 (2005) +

+[328]
F. Fehrer and P.-G. Reinhard and E. Suraud and E. Giglio and B. Gervais and A. Ipatov
Linear and non-linear response of embedded Na clusters
Appl. Phys. A 82, 151 (2005) +

+[327]
F. Fehrer and M. Mundt and P.-G. Reinhard and E. Suraud
Modeling Na clusters in Ar matrices
Ann. Phys. (Leipzig) 14, 411 (2005) +

+[325]
P.-G. Reinhard and E. Suraud
Dynamics of orientations in an ensemble of Na₇⁺ clusters
to appear Eur. Phys. J. D , (2005) +

+[324]
B. Gervais and and E. Giglio and E. Jaquet and A. Ipatov and P.-G. Reinhard and F. Fehrer and E. Suraud
Spectroscopic properties of Na clusters embedded in a rare-gas matrix
Phys. Rev. A 71, 015201 (2005) +

+[323]
A. Ipatov and P. G. Reinhard and and E. Suraud
Velocity dependence of metal cluster deposition on an insulating surface
preprint nucl-th/0407036, Nucl. Phys. A 30, 65 (2004) +

+[322]
P.-G. Reinhard and E. Suraud
Dynamics of metal nanoclusters
Nucl. Phys. A 2, 717 (2004) +

+[317]
B. Gervais and E. Giglio and E. Jacquet and A. Ipatov and P.-G. Reinhard and E. Suraud
Simple DFT model of clusters embedded in rare gas matrix:trapping sites and spectroscopic properties of Na embedded in Ar
Phys. Rev. A 121, 8466 (2004) +

+[316]
V.O. Nesterenko and P.-G. Reinhard and W. Kleinig and D.S. Dolci
Electron infrared quadrupole modes in deformed Na clusters
J. Comp. Mat. Sci. 70, 023205 (2004) +

+[313]
A. Pohl and P.-G. Reinhard and E. Suraud
Angular distribution of electrons emitted from Na clusters
Phys. Rev. A 70, 023202 (2004) +

+[312]
A. Pohl and P.-G. Reinhard and E. Suraud
Exponential Photoelectron spectra in Na clusters
J. Phys. B 37, 3301 (2004) +

+[309]
K. Andrae and P.-G. Reinhard and E. Suraud
Crossed beams pump and probe dynamics in metal clusters
Phys. Rev. Lett. 92, 173402 (2004) +

+[307]
M. Belkacem and M.A. Bouchenne and P.-G. Reinhard and E. Suraud
Photodynamics of nanoclusters
8, 575 (2004) +

+[305]
E. Giglio and P.-G. Reinhard and E. Suraud
Influence of the dynamical correlations on the ionization of highly irradiated metal clusters
Phys. Rev. C 205, 250 (2003) +

+[304]
A. Pohl and P.-G. Reinhard and E. Suraud
Photoelectron spectra from K and Na clusters
Nucl. Inst. Meth. B 68, 053202 (2003) +

+[303]
P.-G. Reinhard and E. Suraud,
Introduction to Cluster Dynamics,
Wiley, , 2003 +

+[300]
P.-G. Reinhard and E Suraud
Metal clusters in strong fields
Phys. Rev. A 209, 41 (2003) +

+[297]
K. Andrae and M. Belkacem and T.P.M. Dinh and E. Giglio and M. Ma and F. Megi and A. Pohl
Analysis of cluster dynamics
in: Formation of Correlations - Nonequilibrium at short time scales, editors: K. Morawetz, Springer, 2003 +

+[296]
E. Giglio and P.-G. Reinhard and E. Suraud
Angular distribution of emitted electrons in sodium clusters: A semi-classical approach
Eur. Phys. J. D 67, 43202 (2003) +

+[295]
K. Andrae and A. Pohl and P.-G. Reinhard and C. Legrand and M. Ma and E. Suraud
Time-dependent density functional theory from a practitioners perspective
in: Progress in Nonequilibrium Green's Functions II, editors: M. Bonitz and D. Semkat, World Scientific, 2003 +

+[294]
A. Ipatov and E. Suraud and and P. G. Reinhard
A microscopic study of sodium cluster deposition on an insulating surface
Encycl. Nanosc. Nanotechn. 4, 301 (2003) +

+[293]
V. O. Nesterenko and W. Kleinig and P.-G. Reinhard and N. Lo Iudice and F.F. de Souza Cruz and and J.R. Marinelli
Orbital magnetism in axially deformed sodium clusters: From scissors mode to dia-para magnetic anisotropy
J. Phys. G 27, 43 (2003) +

+[291]
P.-G. Reinhard and E. Suraud
DFT studies of ionic vibrations in Na clusters
21, 315 (2002) +

+[290]
K. Andrae and P.-G. Reinhard and E. Suraud
Theoretical exploration of pump and probe in medium size Na clusters
Nucl. Instr. Meth. B 35, 4203 (2002) +

+[285]
P.-G. Reinhard and V.O. Nesterenko and E. Suraud and S. El Gammal and W. Kleinig
Scissors modes in triaxial metal clusters
Phys. Rev. A 66, 013206 (2002) +

+[282]
V. O. Nesterenko and W. Kleinig and P.--G. Reinhard
Landau fragmentation and deformation effects in dipole response of sodium clusters
Eur. Phys. J. D 19, 57 (2002) +

+[280]
T. Berkus and P.-G. Reinhard and E. Suraud
Dynamical effects in the optical response of small carbon chains
Int. J. Mol. Sci. 3, 69 (2002) +

+[277]
C. Legrand and E. Suraud and P.-G. Reinhard
Comparison of Self-Interaction-Corrections for Metal Clusters
J. Phys. B 35, 1115 (2002) +

+[276]
Ll. Serra and P.-G. Reinhard and E. Suraud
Density functional calculations for shell closures in Mg clusters
Eur. Phys. J. D 18, 327 (2002) +

+[275]
W. Kleinig and V. O. Nesterenko and P. -G. Reinhard
Electric multipole oscillations in deformed sodium clusters
Appl. Phys. B 297, 1 (2002) +

+[273]
E. Giglio and P.-G. Reinhard and E. Suraud
Semi-classical description of ionic and electronic dynamics in metal clusters
Ann. Phys. (Leipzig) 11, 291 (2002) +

+[271]
P.-G. Reinhard and E.Suraud
Clusters in intense laser pulses
J. Phys.B 11, 566 (2001) +

+[270]
L.M. Ma and E. Suraud and P-G. Reinhard
Laser excitation and ionic motion in small clusters
Appl. Phys. B 14, 217 (2001) +

+[269]

Collectivity in the optical response of small metal clusters
Ann. Phys. (N.Y.) 73, 1 (2001) +

+[268]
E. Giglio and P.-G. Reinhard and E. Suraud
Hybrid ensemble method for the UU collision term
J. Phys. B 12, 1439 (2001) +

+[267]
P.-G. Reinhard and E. Suraud
Dynamics of Na clusters in picosecond laser pulses
Phys. Rev. B 73, 401 (2001) +

+[266]
A. Pohl and P.-G. Reinhard and E. Suraud
Influence of intermediate states on photoelectron spectra
Nucl. Phys. A 34, 4969 (2001) +

+[263]
E. Giglio and P.-G. Reinhard and E. Suraud
Impact of two-body collisions on explosion dynamics of irradiated clusters
Nucl. Instr. Meth. A 34, 1253 (2001) +

+[262]
S. Kümmel and T. Berkus and P.-G. Reinhard and M. Brack
Static Electric Dipole Polarizabilities of Na Clusters
Laser Physics 11, 239 (2000) +

+[260]
A. Domps and P.-G. Reinhard and E. Suraud
Semi-classical electron dynamics in metal clusters beyond mean-field
Eur. Phys. J. D 280, 211 (2000) +

+[259]
A. Pohl and P.-G. Reinhard and E. Giglio and E. Suraud
Electronic and Ionic Dynamics of Metal Clusters
proceedings of the Nobel Symposium on Cluster Physics, Visby 2000 + A. Pohl and P.-G. Reinhard and E. Giglio and E. Suraud, Electronic and Ionic Dynamics of Metal Clusters, proceedings of the Nobel Symposium on Cluster Physics, Visby 2000 +

+[258]
J.R. Marinelli and V. Nesterenko and F.F. de Souza-Cruz and W. Kleinig and P.-G. Reinhard
Twist mode in alcali metal clusters
Phys. Rev. Lett. 85, 3141 (2000) +

+[257]
C.A. Ullrich and P.-G. Reinhard and E. Suraud
Simplified implementation of self-interaction correction in sodium clusters
Phys. Rev. A 65, 053202 (2000) +

+[256]
A. Domps and E. Giglio and P.-G. Reinhard and E. Suraud
Semi-classical approach to electron dynamics in metal clusters
J. Phys. B 33, L333 (2000) +

+[254]
F. Calvayrac and P.-G. Reinhard and E. Suraud and C. Ullrich
Nonlinear electron dynamics in metal clusters
Phys. Rep. 337, 493 (2000) +

+[252]
P. G. Reinhard and E. Suraud
Cold versus hot ionization in metal clusters
Int. J. Mol. Sci. 1, 92 (2000) +

+[251]
A. Pohl and P.-G. Reinhard and E. Suraud
Towards single particle spectroscopy of small metal clusters
Phys. Rev. Lett. 84, 5090 (2000) +

+[250]
E. Suraud and P.-G. Reinhard
Impact of ionic motion on ionization of metal clusters under intense laser pulses
Phys. Rev. Lett. 85, 2296 (2000) +

+[249]
S. Kümmel and M.Brack and P.-G. Reinhard
Ionic and electronic structure of sodium clusters up to N=59
Compte Rendu Acad. Sci. (Paris) 62, 7602 (2000) +

+[248]
C. Kohl and E. Suraud and P. G. Reinhard
Second Harmonic Generation in deposited clusters
Eur. Phys. J. D 11, 115 (2000) +

+[244]
E. Giglio and P.-G. Reinhard and E.Suraud
On violent excitations in metal clusters: a semi-classical approach
Comp. Mat. Science 17, 534 (2000) +

+[242]
C. Kohl and S.M. El-Gammal and F. Calvayrac and E. Suraud and P.-G. Reinhard
Towards spectral pattern of spin polarized sodium clusters: the example of Na₁₂
Eur.Phys.J D 5, 271 (1999) +

+[239]
P.-G. Reinhard and E. Suraud
Excitation of metal clusters by intense lasers
Phys. Rev. B 327, 893 (1999) +

+[235]
P.-G. Reinhard and E. Suraud
Resonance dynamics in metal clusters and nuclei
in: Cluster Physics, editors: W. Ekardt, Wiley, 1999 +

+[234]
P.-G. Reinhard and E. Suraud
On electron dynamics in violent cluster excitations
Bull. Am. Phys. Soc. 10, 239 (1999) +

+[230]
F. Calvayrac and P.-G. Reinhard and E. Suraud
Dynamics of sodium clusters in a diabatic electron-ion model
Eur. Phys. J. D 9, 389 (1999) +

+[229]
C. A. Ullrich and P.-G. Reinhard and E. Suraud
Ionization dynamics of Na₉₃⁺: dependence on laser pulse length
Eur. Phys. J. D 9, 407 (1999) +

+[228]
S. Kümmel and M. Brack and P.-G. Reinhard
Ionic geometries and electronic excitations of Na₉⁺ and Na₅₅⁺
Eur. Phys. J. D 9, 149 (1999) +

+[227]
P.-G. Reinhard and F. Calvayrac and C. Kohl and S. Kümmel and E. Suraud and C.A. Ullrich and M. Brack
Frequencies, times, and forces in the dynamics of Na clusters
Eur. Phys. J. D 9, 111 (1999) +

+[224]
A. Domps and P.-G. Reinhard and E. Suraud
Time Dependent Thomas Fermi for Electron Dynamics in Metal Clusters
Eur. Phys. J. D 80, 5520 (1998) +

+[222]
F. Calvayrac and A. Domps and S. El-Gammal and C. Kohl and P.-G. Reinhard and E. Suraud
Large amplitude dynamics of clusters and nuclei
48, 715 (1998) +

+[218]

Optical response of carbon chains
Nucl. Inst. Meth. B 146, 29 (1998) +

+[217]

Geometrical and quantal fragmentation of optical response in Na₁₈⁺⁺
Eur. Phys. J. D 2, 191 (1998) +

+[216]
W. Kleinig and V.O. Nesterenko and P.-G. Reinhard and Ll. Serra
Plasmon response in K, Na and Li clusters: systematics using the separable random-phase-approximation with pseudo-Hamiltonians
Eur. Phys. J. D 4, 343 (1998) +

+[214]
F. Calvayrac and P.-G. Reinhard and E. Suraud
Coulomb explosion of a Na₁₂ cluster in a diabatic electron--ion dynamical picture
J. Phys. B 31, 5023 (1998) +

+[213]
P.-G. Reinhard and E. Suraud
Field amplification in Na clusters
Eur. Phys. J. D 3, 175 (1998) +

+[212]
F. Spiegelmann and R. Poteau and B. Montag and P.-G. Reinhard
Global structure of small Na clusters in different approaches
Phys. Lett. A 242, 163 (1998) +

+[211]
S. Kümmel and M. Brack and P.-G. Reinhard
Ionic structure and photoabsorption in medium sized sodium clusters
Phys. Rev. B 58, 1774 (1998) +

+[210]
F. Calvayrac and A. Domps and P.-G. Reinhard and E. Suraud and C.A. Ullrich
Ionization and energy deposit in metal clusters irradiated by intense lasers
Eur. Phys. J. D 4, 207 (1998) +

+[209]
A. Domps and E. Suraud and P.-G. Reinhard
Two body collisions and relaxation in metal clusters
Phys. Rev. Lett. 81, 5524 (1998) +

+[208]
C.A. Ullrich and P.-G. Reinhard and E. Suraud
Electron dynamics in strongly excited metal clusters: a density-functional study with self-interaction correction
J. Phys. B 31, 1871 (1998) +

+[207]
P.-G. Reinhard and E. Suraud and C.A. Ullrich
Ionization of metal clusters by ions in the Fermi velocity range
Eur. Phys. J. D 1, 303 (1998) +

+[206]
F. Calvayrac and P.-G. Reinhard and E. Suraud
Ionic structure and plasmon response in sodium clusters
J. Phys. B 31, 1367 (1998) +

+[201]
C. Kohl and F. Calvayrac and P.-G. Reinhard and E. Suraud
Optical response of Na clusters on NaCl surfaces
405, 74 (1998) +

+[200]
R. Menegozzi and P.-G. Reinhard and M. Schulz
Electron transport in ballistic electron emission microscopy
Appl. Phys. A 66, S897 (1998) +

+[199]
C.A. Ullrich and P.-G. Reinhard and E. Suraud
Electron emission from strongly excited metal clusters
Phys. Rev. A 57, 1938 (1998) +

+[198]
R. Menegozzi and P.-G. Reinhard and M. Schulz
Quantum mechanical transmission coefficient at interfaces and BEEM
Surf. Sci. Lett. 411, L810 (1998) +

+[197]

Nonlinear electronic dynamics in free and deposited sodium clusters: quantal and semi-classical approaches
Comp. Mat. Sci. 10, 448 (1998) +

+[193]
P.-G. Reinhard and F. Calvayrac and E. Suraud
Plasmons in fissioning metal clusters
Phys. Rev. Lett. 41, 151 (1997) +

+[190]
C. Kohl and P.-G. Reinhard
Na clusters on Na-Cl surfaces - the impact of the interface potential
Surf. Science 39, 605 (1997) +

+[189]
F. Calvayrac and S. El-Gammal and C. Kohl and P.-G. Reinhard and E. Suraud
Nonlinear Dynamics of Nuclei and Metal Clusters
Phys. Rev. E 110, 1175 (1997) +

+[187]
J. Babst and P.-G. Reinhard
A separable approach to linear response in Na clusters
Z. Phys. D 42, 209 (1997) +

+[186]
C.A. Ullrich and P.-G. Reinhard and E. Suraud
Metallic clusters in strong femtosecond laser pulses
J. Phys. B 30, 5043 (1997) +

+[185]
C. Kohl and B. Fischer and P.-G. Reinhard
Polarized isomers of Na and anomalous magnetic response
Phys. Rev. B 56, 11149 (1997) +

+[184]
A. Domps and P.-G. Reinhard and E. Suraud
Fermionic Vlasov Propagation for Coulomb Interacting Systems
Ann. Phys. (N.Y.) 260, 171 (1997) +

+[183]
A. Domps and A.S. Krepper and V. Savalli and P.-G. Reinhard and E. Suraud
On fermionic stability of Vlasov descriptions of finite Coulomb systems
Ann. Phys. (Leipzig) 6, 468 (1997) +

+[182]
A. Domps and P. L'Eplattenier and P.-G. Reinhard and E. Suraud
The Vlasov equation for Coulomb systems and the Husimi picture
Ann. Phys. (Leipzig) 6, 455 (1997) +

+[181]
T. Hirschmann and M. Brack and P.-G. Reinhard
The collective response of deformed sodium clusters
Z. Phys. D 40, 254 (1997) +

+[180]
C. Ullrich and A. Domps and F. Calvayrac and E. Suraud and P. G. Reinhard
Electron response of metallic clusters to strong laser pulses and energetic ion collisions
Z. Phys. D 40, 265 (1997) +

+[179]
P. G. Reinhard and J. Babst and B. Fischer and C. Kohl and F. Calvayrac and E. Suraud and T. Hirschmann and M. Brack
Electron dynamics in metal clusters
Z. Phys. D 40, 314 (1997) +

+[173]
Th. Hirschmann and M. Brack and B. Montag and P.-G. Reinhard and J. Meyer
Shape isomerism of sodium clusters with with quadrupole, octupole, and hexadecapole deformations in the structure averaged jellium model
Ann. Phys. 3, 229 (1996) +

+[171]
P.-G. Reinhard and E. Suraud
Towards a Fermionic Vlasov Equation
Z. Phys. A 355, 339 (1996) +

+[169]
C. Kohl and B. Montag and P.-G. Reinhard
Shell effects in planar electron clusters
Z. Phys. D 38, 81 (1996) +

+[168]
P.-G. Reinhard and O. Genzken and M. Brack
From sum rules to RPA: 3. metal clusters
Ann. Phys. (Leipzig) 5, 576 (1996) +

+[167]
L. Feret and E. Suraud and F. Calvayrac and P.-G. Reinhard
On the electron dynamics in metal clusters: A Vlasov approach
J. Phys. B 29, 4477 (1996) +

+[166]
L. Mornas and F. Calvayrac and P.-G. Reinhard and E. Suraud
Spin dynamics in sodium clusters
Z. Phys. D 38, 73 (1996) +

+[164]
B. Montag and P.-G. Reinhard
Ionic structure and global deformation of axially symmetric simple metal clusters
Phys. Rev. C 33, 265 (1995) +

+[161]
B. Montag and P.-G. Reinhard
On the width of plasmon resonances in metal clusters
Phys. Rev. C 51, 14686 (1995) +

+[158]
B. Montag and P.-G. Reinhard
Symmetric and asymmetric fission of metal clusters
Phys. Rev. B 52, 16365 (1995) +

+[157]
F. Calvayrac and E. Suraud and P.-G. Reinhard
Non linear plasmon response in highly excited metallic clusters
Phys. Rev. B 52, R17056 (1995) +

+[156]
C. Kohl and B. Montag and P.-G. Reinhard
Spin effects in small sodium clusters
Z. Phys. D 35, 57 (1995) +

+[153]
S. Kasperl and C. Kohl and P.-G. Reinhard
Plasmon resonances and triaxial deformations in small Na clusters
Phys. Lett. A 206, 81 (1995) +

+[152]
B. Montag and Th. Hirschmann and J. Meyer and P.-G. Reinhard and M. Brack

Phys. Rev. B 52, 4775 (1995) +

+[143]
P.-G. Reinhard and S. Weisgerber and O. Genzken and M. Brack
RPA in nuclei and metal clusters
Phys. Rev. B 349, 219 (1994) +

+[140]
B. Montag and P.-G. Reinhard
Small metal clusters in a cylindrically averaged pseudopotential scheme
Phys. Lett. A 193, 380 (1994) +

+[139]
B. Montag and P.-G. Reinhard and J. Meyer
The Structure-Averaged Jellium Model for Metal Clusters
Z. Phys. D 32, 125 (1994) +

+[135]
S. Weisgerber and P.-G. Reinhard
From sum rules to RPA: 2. ³He droplets
Int. J. Mod. Phys. E 2, 666 (1993) +

+[128]
P.-G. Reinhard
Correlations and local density approximation
169, 281 (1992) +

+[120]
S. Weisgerber and P.-G. Reinhard
The shell structure of ³He droplets
Z. Phys. D 23, 275 (1992) +

+[117]
S. Weisgerber and P.-G. Reinhard
A density functional with finite range for liquid ³He systems
Phys. Lett. A 158, 407 (1991) +

+[114]
G. Lauritsch and P.-G. Reinhard and J. Meyer and M. Brack
Triaxially Deformed Sodium Clusters in a Selfconsistent Microscopic Description
Ann. Phys. (N.Y.) 160, 179 (1991) +

+[110]
P.-G. Reinhard and M. Brack
Random-Phase Approximation in a Local Representation
41, 5568 (1990) +

+[107]
S. Weisgerber and P.-G. Reinhard and C. Toepffer
Effective Forces with Zero Range for Liquid ³He
in "Spin Polarized Quantum Systems" (Ed. S. Stringari), p. 211,Singapore 1989 + S. Weisgerber and P.-G. Reinhard and C. Toepffer, Effective Forces with Zero Range for Liquid ³He, in "Spin Polarized Quantum Systems" (Ed. S. Stringari), p. 211,Singapore 1989 +

+[16]
P.-G. Reinhard and W. Greiner and H. Arenhövel
Electrons in strong external fields
Fizika 166, 173 (1971) +

+[15]
P.-G. Reinhard
Quantum electrodynamics for strong fields and superheavy nuclei
Z. Phys. A I.3, 313 (1970) +

+[10]
F. Calvayrac and P. G. Reinhard and E. Suraud and C.Ullrich
Nonlinear electron dynamics in metal clusters
Proceedings of PC'96 conference 163-166 (ed. CYFRONET KRAKOW ISBN 83-902363-3-8) + F. Calvayrac and P. G. Reinhard and E. Suraud and C.Ullrich, Nonlinear electron dynamics in metal clusters, Proceedings of PC'96 conference 163-166 (ed. CYFRONET KRAKOW ISBN 83-902363-3-8) +

+[9]
F. Calvayrac and E. Suraud and P.-G. Reinhard
Spectral signals from electronic dynamics in sodium clusters
Phys. Lett B 254, (1997) 125 (N.Y.) +

+ + + + + + + +

+Back to top +

+ + + + +

+ + diff --git a/ourdynamics/F.avi b/ourdynamics/F.avi new file mode 100644 index 0000000..cd0d443 Binary files /dev/null and b/ourdynamics/F.avi differ diff --git a/ourdynamics/fProj.avi b/ourdynamics/fProj.avi new file mode 100644 index 0000000..2d32914 Binary files /dev/null and b/ourdynamics/fProj.avi differ diff --git a/ourdynamics/film_1.mpg b/ourdynamics/film_1.mpg new file mode 100644 index 0000000..2f3b2cb Binary files /dev/null and b/ourdynamics/film_1.mpg differ diff --git a/ourdynamics/fproj.mpg b/ourdynamics/fproj.mpg new file mode 100644 index 0000000..1caf8dd Binary files /dev/null and b/ourdynamics/fproj.mpg differ diff --git a/ourdynamics/laser.html b/ourdynamics/laser.html new file mode 100644 index 0000000..398058f --- /dev/null +++ b/ourdynamics/laser.html @@ -0,0 +1,93 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

Laser excitation

+ +

Irradiation of Na₉⁺ by a laser pulse
+

+
+

+
+
+

To watch the movie, please click on +the images below:

+ + + + + + + +

+ +

+movie in mpg
+

+ +

+movie in avi
+

+
+

+ + + + + +

+ + + + +

+ + diff --git a/ourdynamics/laser1.jpg b/ourdynamics/laser1.jpg new file mode 100644 index 0000000..65e376a Binary files /dev/null and b/ourdynamics/laser1.jpg differ diff --git a/ourdynamics/laser_slide_small.jpg b/ourdynamics/laser_slide_small.jpg new file mode 100644 index 0000000..c1e185c Binary files /dev/null and b/ourdynamics/laser_slide_small.jpg differ diff --git a/ourdynamics/our_dynamics.html b/ourdynamics/our_dynamics.html new file mode 100644 index 0000000..de49328 --- /dev/null +++ b/ourdynamics/our_dynamics.html @@ -0,0 +1,195 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

+ 1. What are clusters? +

+ 2. Why study cluster dynamics? +

+ 3. How we deal with cluster dynamics +

+ +

+ + + +

Dynamics

+ +

How we deal with cluster dynamics
+

+The understanding of the complicated dynamical scenarios such as the +ones described previously requires dedicated theoretical modelling. +Cluster physics and even more so cluster dynamics lays at the interface +of several fields of science, especially chemistry and physics. The +theory of cluster dynamics has thus borrowed inspiration from these +various domains to develop its own and original methods.

+ +Not surprisingly, a direct transposition of methods well developed in a +given field only provides guidelines and a starter for further +developments. Still, it also allows to benchmark new developments on +well established test cases. Cluster dynamics has thus benefited a lot +from experience gained in chemistry, especially at the side of moderate +excitation, and in physics for more violent scenarios, especially from +solid state and nuclear physics. The description of cluster dynamics is +made difficult by two basic problems: The fact that one would like to +deal with large (although finite) systems and the fact that electrons +and ions move at awfully different time scales (typically a factor +100). This implies huge simulation times to be able to resolve +simultaneously electronic and ionic dynamics. One thus needs both +robust and simple approaches to overcome these two difficulties of time +scales and system size.
+
+ + + + + + +

+ +

+ +Fig.1: +Irradiation of Na₉⁺ by a laser pulse. + +

+In the case of violent excitation, the most robust and simple approaches +rely on Density Functional Theory, a theory developed since the mid +60's for electronic systems and which has met impressive successes, in bulk materials +as well as in finite molecules.

+???In density functional +theory, the complicated many-body electronic problem is simplified as +it can be shown that the one body electronic density constitutes a key +ingredient, espcially for computing the energy of the system. The +extension of this theory to truly time-dependent processes is more +recent and still in development and cluster dynamics offers here a +fascinating domain of applications and testing.???

+In order to illustrate +the capabilities of such methods we present here two examples of +cluster response to violent external excitation. Figure 1 shows the +irradiation of Na₉⁺ by a laser pulse, while Figure 2 +displays a collision of Na₉⁺ with Ar⁸⁺ +considered as an energetic projectile. The actual dynamical scenarios can be +visualized through the two movies below (click on the image to download +the corresponding movie). Various characteristics of the dynamics, +especially in +terms of time scales, are presented in both figures. These cartoons +demonstrate strong interactions between electrons and ions and a +complex non-adiabatic dynamics.
+ + + + + +

+ +

+ +Fig.2: +Collision of Na₉⁺ with Ar⁸⁺ + +

+
+

+ + + + + + + +

+Back to top +

+ + + + + + +

+ + + + + +

+ + + + +

+ + diff --git a/ourdynamics/proj1.jpg b/ourdynamics/proj1.jpg new file mode 100644 index 0000000..0a9e709 Binary files /dev/null and b/ourdynamics/proj1.jpg differ diff --git a/ourdynamics/proj_slide_small.jpg b/ourdynamics/proj_slide_small.jpg new file mode 100644 index 0000000..b195176 Binary files /dev/null and b/ourdynamics/proj_slide_small.jpg differ diff --git a/ourdynamics/projectile.html b/ourdynamics/projectile.html new file mode 100644 index 0000000..db34053 --- /dev/null +++ b/ourdynamics/projectile.html @@ -0,0 +1,90 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

Ionic impact

+ +

Collision of Na₉⁺ with an energetic ion, Ar⁸⁺

+
+
+

+
+

+To watch the movie, please click on the images below:
+

+
+ + + + + + + +

+movie in mpg
+

+movie in avi
+

+ + + + + +

+ + + + +

+ + diff --git a/publications.html b/publications.html new file mode 100644 index 0000000..3f5300f --- /dev/null +++ b/publications.html @@ -0,0 +1,1088 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

+ + +

Publications + + + + + + + + + + + + +goto "Talks"

+           + +F. Fehrer, P.M. Dinh, P.-G. Reinhard and E. Suraud, +
+         +Embedded metal clusters in strong laser fields +
+           +Comp. Mat. Sci. (2007, in press) +
+
+ + + +           + +F. Fehrer, P.M. Dinh, M. Bär, P.-G. Reinhard and E. Suraud, +
+         +Hindered Coulomb explosion of embedded Na clusters - stopping, shape dynamics
+           and energy transport +
+           +Euro. Phys. J. D (2007, online first) +
+
+ + +           + +M. Bär, L.V. Moskaleva, M. Winkler, P.-G. Reinhard, N. Rösch and E. Suraud, +
+         +Structure and optical properties of Na clusters deposited on MgO(001) +
+           +Euro. Phys. J. D (2007, online first) +
+
+ + +           + +F. Fehrer, P.M. Dinh, P.-G. Reinhard and E. Suraud, +
+         +Structure and optical response of Na clusters in Ne, Ar and Kr matrices +
+           +Phys. Rev. B 75, 235418 (2007) +
+
+ + +           + +P.M. Dinh, F. Fehrer, P.-G. Reinhard, E. Suraud +
+         +Dynamics of cluster deposition on Ar surface +
+           +Euro. Phys. J. D (2007, online first) +
+
+ + +           + +P.M. Dinh, F. Fehrer, P.-G. Reinhard, E. Suraud +
+         +Size and charge effects on the deposition of Na on Ar +
+           +Proceedings of QSCP-XI, Intern. J. Quant. Chem. (2007, in press) +
+
+ +           + +M. Bär, G. Bousquet, P.M. Dinh, F. Fehrer, P.-G. Reinhard, E. Suraud +
+         +Dynamics of metal clusters in rare gas clusters +
+           +Proceedings of the XXXth International Workshop on Condensed Matter Theories, +Dresden, Germany,
+           +June 5-12 2006, Intern. J. Mod. Phys. B 21, 2439 (2007) +
+
+ + +           J. Navarro, +P.-G. Reinhard, and E. Suraud +
+         +Finite fermionic systems: the common methods and challenges +
+           topical issue of +Eur. Phys. J. D (2006)
+
+
+           M. Belkacem, +F. Mégi, E. Suraud, P.-G. Reinhard , and G. Zwicknagel +
+         A +Molecular Dynamics description of clusters in strong fields +
+           subm. Eur. +Phys. J. D (2005)
+
+
+            M. +Belkacem, F. Megi, P.-G. Reinhard, E. Suraud , G. Zwicknagel +
+         +Coulomb explosion of simple metal clusters in intense laser fields +
+           subm. Phys. Rev. A +(2005)
+
+
+        +   P.M. Dinh, P.G. Reinhard, and E. Suraud
+        Time +resolved fission in metal clusters
+           J. Phys. B 38 (2005) 1637
+
+

E. Suraud, P.-G. Reinhard
+ Vlasov +dynamics in finite fermion systems
+Transport Theory and Statistical Physics (2005), in press; +; +; M. Ma, P.-G. Reinhard, and E. Suraud
+ + Dynamics of H₉⁺ in +intense laser pulses
+Eur. Phys. J. D 33 +(2005) 49
+
+

+; K. Andrae, P.M. Dinh, P.-G. Reinhard, E. Suraud
+ Pump and probe analysis of metal cluster +dynamics
+J. Comp. Mat. Sci. (2005), in press
+
+
+: F. Fehrer, P.-G. Reinhard, E. Suraud, E. Giglio, B. Gervais, +and A. Ipatov,
+ Linear +and non-linear response of embedded Na clusters
+Appl. Phys. A (2005), in press
+

F. Fehrer, P.-G. Reinhard, and E. Suraud
+ Coupled plasmon +and phonon dynamics in embedded Na clusters
+Appl. Phys. A (2005), in press
+

P.-G. Reinhard and E. Suraud,
+ Dynamics +of orientations in an ensemble of Na₇⁺ clusters
+Euro. J. Phys. D 34 (2005) 145
+; +; +F. Fehrer, M. Mundt, P.-G. Reinhard and E. Suraud,
+ Modeling +Na clusters in Ar matrices
+Ann. Phys. (Leipzig) 14 +(2005) 411
+; +; +B. Gervais, , E. Giglio, E. Jaquet, A. Ipatov, P.-G. Reinhard, F. +Fehrer, and E. Suraud
+ Spectroscopic +properties of Na clusters +embedded in a rare-gas matrix
+Phys. Rev. A 71 (2004) 015201
+
+

+; B. Gervais, E. Giglio, E. Jacquet, A. Ipatov, P.-G. Reinhard, +and E. Suraud
+ Simple +DFT model of clusters embedded in +rare gas matrix: +trapping sites and spectroscopic properties of Na embedded in Ar
+J. Chem. Phys. 121 +(2004) 8466
+
+

+; A. Pohl, P.-G. Reinhard, E. Suraud
+ Angular +distribution of electrons emitted +from Na clusters
+Phys. Rev. A 70 (2004) 023202
+
+

+; A. Pohl, P.-G. Reinhard, E. Suraud
+ Exponential +Photoelectron spectra in Na +clusters
+J. Phys. B 37 (2004) 3301
+
+

+; K. Andrae, P.-G. Reinhard, E. Suraud
+ Crossed +beams pump and probe dynamics in +metal clusters
+Phys. Rev. Lett. 92 (2004) 173402
+
+

+; A. Pohl, P.-G. Reinhard, E. Suraud
+ Photoelectron +spectra from K and Na +clusters
+Phys. Rev. A 68 (2003) 053202
+
+

+; F. Mégi, M. Belkacem, M. +A. Bouchène, E. Suraud and G. Zwicknagel
+ On the +importance of damping phenomena in clusters irradiated by intense laser +fields
+J. Phys. B 36 (2003) 273-282
+

P.-G. Reinhard, E. Suraud
+ Introduction to Cluster Dynamics
+Wiley, Berlin, 2003
+
+

+; P.-G. Reinhard, E Suraud
+ Metal clusters in strong fields
+Nucl. Inst. Meth. B 209 (2003) 41
+
+

+; K. Andrae, M. Belkacem, P.M. Dinh, E. Giglio , M. Ma, F. Megi, +A. Pohl, P. G. Reinhard, and E. Suraud
+ Analysis of cluster dynamics
+in " +Formation of Correlations - Nonequilibrium at short time scales +"
+edts. K. Morawetz, Springer, Berlin, 2003
+
+

+; K. Andrae, P.-G. Reinhard, , E. Suraud
+ Systematics of spin-polarized small Na +clusters
+subm. Eur. Phys. J. D (2004)
+
+

+; E. Giglio, P.-G. Reinhard, , E. Suraud
+ Angular +distribution of emitted electrons +in sodium clusters: A semi-classical approach
+Phys. Rev. A 67 (2003) 43202
+
+

+; A. Ipatov, P. G. Reinhard, , E. Suraud
+ Velocity +dependence of metal cluster +deposition on an insulating surface
+Eur. Phys. J. D 30 (2004) 65
+
+

+; A. Ipatov, E. Suraud, , P. G. Reinhard
+ A +microscopic study of sodium cluster +deposition on an insulating surface
+Int. J. Mol. Sci. 4 (2003) 301
+
+

+; M. Belkacem, M.A. Bouchenne, P.-G. Reinhard, E. Suraud
+ Photodynamics of nanoclusters
+Encyclopedia of Nanosciences, Am. Scien. Publish, edts H. S. Nalwa +(2004)
+
+

+; P.-G. Reinhard, E. Suraud
+ Dynamics of metal nanoclusters
+Encyclopedia of Nanosciences, Am. Scien. Publish, edts H. S. Nalwa +(2004)
+
+

+; E. Giglio, P.-G. Reinhard, E. Suraud
+ Influence of the dynamical correlations on +the ionization of highly irradiated metal clusters
+Nucl. Instr. Meth. B 205 (2003) 250
+
+

+; K. Andrae, A. Pohl, P.-G. Reinhard, C. Legrand, M. Ma, E. +Suraud
+ Time-dependent density functional theory +from a practitioners perspective
+p. +28, +in " +Progress in Nonequilibrium Green's Functions II +"
+edts. M. Bonitz, D. Semkat, World Scientific, Singapore, 2003
+

V. O. Nesterenko, W. +Kleinig, P.-G. Reinhard, N. Lo Iudice, F.F. de Souza Cruz and J.R. +Marinelli
+ Orbital magnetism +in axially deformed sodium clusters
+Eur. Phys. J. D 27 (2003) 43
+

+; +; P.-G. Reinhard, V.O. Nesterenko, E. Suraud, S. El Gammal, W. +Kleinig
+ Scissors +modes in triaxial metal clusters
+Phys. Rev. A 66 (2002) 013206
+
+

+; V. O. Nesterenko, W. Kleinig, P.-G. Reinhard
+ Landau +fragmentation and deformation +effects in dipole response of sodium clusters
+Eur. Phys. J. D 19 (2002) 57
+
+

+; T. Berkus, P.-G. Reinhard, E. Suraud
+ Dynamical +effects in the optical response +of carbon chains
+Int. J. Mol. Sci. 3 (2002) 69
+
+

+; C. Legrand, E. Suraud, P.-G. Reinhard
+ Comparison of +Self-Interaction-Corrections +for Metal Clusters
+J. Phys. B 35 (2002) 1115
+
+

+; P.-G. Reinhard, E. Suraud
+ DFT +studies of ionic vibrations in Na +clusters
+Eur. Phys. J. D 21 (2002) 315
+
+

+; Ll. Serra, P.-G. Reinhard, E. Suraud
+ Density +functional calculations for shell +closures in Mg clusters
+Eur. Phys. J. D 18 (2002) 327
+
+

+; S. Kümmel, K. Andrae, P.-G. Reinhard
+ Collectivity +in the optical response of +small metal clusters
+Appl. Phys. B 73 (2001) 1
+
+

+; E. Giglio, P.-G. Reinhard, E. Suraud
+ Hybrid ensemble method for the UU +collision term
+Int. J. Phys. C 12 (2001) 1439
+
+

+; E. Giglio, P.-G. Reinhard, E. Suraud
+ Semi-classical description of ionic and +electronic dynamics in metal clusters
+Ann. Phys. (Leipzig) 11 (2002) 291
+
+

+; K. Andrae, P.-G. Reinhard, E. Suraud
+ Theoretical +exploration of pump and probe +in medium size Na clusters
+J. Phys. B 35 (2002) 4203
+
+

+; P.-G. Reinhard, E. Suraud
+ Dynamics of Na clusters in picosecond +laser pulses
+Appl. Phys. B 73 (2001) 401
+
+

+; A. Pohl, P.-G. Reinhard, E. Suraud
+ Influence of +intermediate states on +photoelectron spectra
+J. Phys. B 34 (2001) 4969
+
+

+; E. Giglio, P.-G. Reinhard, E. Suraud
+ Impact of two-body collisions on explosion +dynamics of irradiated clusters
+J. Phys. B 34 (2001) L253
+
+

+; P.-G. Reinhard, E.Suraud
+ Clusters in intense laser pulses
+Laser Physics 11 (2001) 566
+
+

+; L.M. Ma, E. Suraud, P-G. Reinhard
+ Laser excitation and ionic motion in small +clusters
+Eur. Phys. J. D 14 (2001) 217
+
+

+; C.A. Ullrich, P.-G. Reinhard, E. Suraud
+ Simplified +implementation of +self-interaction correction in sodium clusters
+Phys. Rev. A 62 (2000) 053202
+
+

+; E. Giglio, P.-G. Reinhard, E. Suraud
+ Semiclassical +approach to electron +dynamics in metal clusters
+J. Phys. B 33 (2000) L333
+
+

+; F. Calvayrac, P.-G. Reinhard, E. Suraud, C. Ullrich
+ Nonlinear electron dynamics in metal +clusters
+Phys. Rep. 337 (2000) 493
+
+

+; P. G. Reinhard, E. Suraud
+ Collisional +versus Laser Driven Ionization in Metal Clusters
+Int. J. Mol. Sci. 1 (2000) 92
+
+

+; E. Suraud, P.-G. Reinhard
+ Impact of +ionic motion on ionization of +metal clusters under intense laser pulses
+Phys. Rev. Lett. 85 (2000) 2296
+
+

+; A. Pohl, P.-G. Reinhard, E. Suraud
+ Towards +single particle spectroscopy of +small metal clusters
+Phys. Rev. Lett. 84 (2000) 5090
+
+

+; P.-G. Reinhard, E. Suraud
+ Excitation of metal clusters by intense +lasers
+Compte Rendu Acad. Sci. (Paris) 327 (1999) 893
+
+

+; S. Kümmel, T. Berkus, P.-G. Reinhard, M. Brack
+ Static +Electric Dipole Polarizabilities of +Na Clusters
+Eur. Phys. J. D 11 (2000) 239
+
+
+: C. Kohl, E. Suraud, P. G. Reinhard
+ Second +Harmonic Generation in deposited +clusters
+Eur. Phys. J. D 11 (2000) 115
+
+

+; E. Giglio, P.-G. Reinhard, E.Suraud
+ On violent excitations in metal clusters: +a semi-classical approach
+Comp. Mat. Science 17 (2000) 534
+
+

+; P.-G. Reinhard, E. Suraud
+ Resonance dynamics in metal clusters and +nuclei
+in " +Cluster Physics +"
+edts. W. Ekardt, Wiley, New York, 1999
+
+

+; A. Domps, P.-G. Reinhard, E. Suraud
+ Semi-classical electron dynamics in metal +clusters beyond mean-field
+Ann. Phys. (N.Y.) 280 (2000) 211
+
+

+; C. A. Ullrich, P.-G. Reinhard, E. Suraud
+ Ionization dynamics of Na₉₃⁺ : dependence on laser +pulse length
+Eur. Phys. J. D 9 (1999) 407
+
+
+: F. Calvayrac, P.-G. Reinhard, E. Suraud
+ Dynamics of sodium clusters in a diabatic +electron-ion model
+Eur. Phys. J. D 9 (1999) 389
+
+: P.-G. Reinhard, F. Calvayrac, C. Kohl, S. Kümmel and E. +Suraud, C.A. Ullrich, M. Brack
+ Frequencies, times, and forces in the +dynamics of Na clusters
+Eur. Phys. J. D 9 (1999) 111
+
+

+; C. Kohl, S.M. El-Gammal, F. Calvayrac, E. Suraud, P.-G. +Reinhard
+ Towards spectral pattern of spin polarized +sodium clusters: the example of Na₁₂
+Eur. Phys. J. D 5 (1999) 271
+

+; +; P.-G. Reinhard and E. Suraud
+ On +electron dynamics in violent cluster +excitations
+J. Cluster Science 10 (1999) 239
+

+; +; W. +Kleinig, V.O. Nesterenko, P.-G. +Reinhard, Ll. Serra
+ Plasmon response in K, Na and Li clusters: systematics +using the separable random-phase-approximation with pseudo-Hamiltonians
+Eur. Phys. J. D 4 (1998) 343
+
+

+; K. Wohrer, M. Chabot, R. Fossé, D. Gardès, P. +A. Hervieux, F. Calvayrac, P.-G. Reinhard, E. Suraud
+ Optical response of carbon chains
+Nucl. Inst. Meth. B 146 (1998) 29
+
+

+; F. Calvayrac, A. Domps, P.-G. Reinhard, E. Suraud, C.A. +Ullrich
+ Ionization and energy deposition in metal +clusters irradiated by intense lasers
+Eur. Phys. J. D 4 (1998) 207
+

+; +; F. Calvayrac, P.-G. Reinhard, E. Suraud
+ Coulomb +explosion of a Na₁₂ cluster in a +diabatic electron-ion dynamical picture
+J. Phys. B 31 (1998) 5023
+

+; +; P.-G. Reinhard, E. Suraud
+ Field +amplification in Na clusters
+Eur. Phys. J. D 3 (1998) 175
+
+

+; A. Domps, E. Suraud, P.-G. Reinhard
+ Geometrical and quantal fragmentation of +optical response in Na₁₈⁺⁺
+Eur. Phys. J. D 2 (1998) 191
+
+

+; A. Domps, E. Suraud, P.-G. Reinhard
+ Theoretical +Estimation of the Importance of Two-Electron Collisions for Relaxation +in Metal Clusters
+Phys. Rev. Lett. 81 (1998) 5524
+
+

+; C.A. Ullrich, P.-G. Reinhard, E. Suraud
+ Electron +dynamics in strongly excited +metal clusters: a density-functional study with self-interaction +correction
+J. Phys. B 31 (1998) 1871
+
+

+; P.-G. Reinhard, E. Suraud, C.A. Ullrich
+ Ionization +of metal clusters by ions in +the Fermi velocity range
+Eur. Phys. J. D 1 (1998) 303
+
+

+; F. Calvayrac, P.-G. Reinhard, E. Suraud
+ Ionic +structure and plasmon response in +sodium clusters
+J. Phys. B 31 (1998) 1367
+
+

+; C.A. Ullrich, P.-G. Reinhard, E. Suraud
+ Electron +emission from strongly excited +metal clusters
+Phys. Rev. A 57 (1998) 1938
+
+

+; F. Calvayrac, A. Domps, C. Kohl, P.-G. +Reinhard, E. Suraud
+ Nonlinear electronic dynamics in free and +deposited sodium clusters: quantal and semi-classical approaches
+Comp. Mat. Sci. 10 (1998) 448
+
+

+; F. Calvayrac, S. El-Gammal, C. Kohl, P.-G. Reinhard, E. +Suraud
+ Nonlinear Dynamics of Nuclei and Metal +Clusters
+Il Nuov. Cim. A 110 (1997) 1175
+
+

+; A. Domps, P.-G. Reinhard, E. Suraud
+ Time-Dependent +Thomas-Fermi for Electron +Dynamics in Metal Clusters
+Phys. Rev. Lett. 80 (1998) 5520
+
+

+; F. Calvayrac, A. Domps, S. El-Gammal, C. Kohl, P.-G. +Reinhard, E. Suraud
+ Large amplitude dynamics of clusters and +nuclei
+Czech. Journal of Phys. 48 (1998) 715
+
+; C. Kohl, F. Calvayrac, P.-G. Reinhard, E. Suraud
+ Optical response of Na clusters on NaCl +surfaces
+Surf. Science 405 (1998) 74
+
+

+; C.A. Ullrich, P.-G. Reinhard, E. Suraud
+ Metallic +clusters in strong femtosecond +laser pulses
+J. Phys. B 30 (1997) 5043
+
+

+; A. Domps, P.-G. Reinhard, E. Suraud
+ Fermionic Vlasov Propagation for Coulomb +Interacting Systems
+Ann. Phys. (N.Y.) 260 (1997) 171
+
+

+; A. Domps, A.S. Krepper, V. Savalli, P.-G. Reinhard, E. Suraud +
+ On fermionic stability of Vlasov +descriptions of finite Coulomb systems
+Ann. Phys. (Leipzig) 6 (1997) 468
+
+

+; A. Domps, P. L'Eplattenier, P.-G. Reinhard, E. Suraud
+ The Vlasov equation for Coulomb systems +and the Husimi picture
+Ann. Phys. (Leipzig) 6 (1997) 455
+
+

+; P.-G. Reinhard, F. Calvayrac, E. Suraud
+ Plasmons +in fissioning metal clusters
+Z. Phys. D 41 (1997) 151
+
+

+; +; P. G. Reinhard, J. Babst, B. Fischer, C. Kohl, F. Calvayrac, +E. Suraud, T. Hirschmann, M. Brack
+ Electron dynamics in metal clusters
+Z. Phys. D 40 (1997) 314
+
+

+; C. Ullrich, A. Domps, F. Calvayrac, E. Suraud, P. G. Reinhard
+ Electron +response of metallic clusters to +strong laser pulses and energetic ion collisions
+Z. Phys. D 40 (1997) 265
+
+

+; F. Calvayrac, E. Suraud, P.-G. Reinhard
+ Spectral signals from electronic dynamics +in sodium clusters
+Ann. Phys. 254 (N.Y.) (1997) 125
+
+

+; P.-G. Reinhard and E. Suraud
+ Towards a +Fermionic Vlasov Equation
+Z. Phys. A 355 (1996) 339
+
+

+; L. Feret, E. Suraud, F. Calvayrac, P.-G. Reinhard
+ On the +electron dynamics in Na₉⁺ +clusters: A Vlasov approach
+J. Phys. B 29 (1996) 4477
+
+

+; L. Mornas, F. Calvayrac, P.-G. Reinhard, E. Suraud
+ Spin dynamics in sodium clusters
+Z. Phys. D 38 (1996) 73
+
+

+; F. Calvayrac, E. Suraud, P.-G. Reinhard
+ Nonlinear +plasmon response in highly +excited metallic clusters
+Phys. Rev. B 52 (1995) R17056
+

+ + +

+ +

Recent talks + + + + + + + + + + + + +back to top

+ +

Relativistic vs. non-relativistic mean +field models in comparison

+            +    Workshop +on
+            +    Relativistic +Density Functional Theory for Nuclear Structure,
+            +    Seattle, September 20-24 2004.
+ +

Dynamics of metal clusters
+

+ +Seminar talk,
+ + Technical University of Muenchen (TUM), Munich, July +2005.
+

Dynamics of cluster I: pump and probe +analysis

+ Dynamics of cluster II: observables +from electron emission +

+ +                +ACS PRF Summer School,
+            +    Time-Dependent +Density-Functional Theory and the Dynamics of Complex Systems,
+            +    Santa Fe, June 5-10 2004.
+ +

+ + + +

+ + + + + + +

+ + diff --git a/research.html b/research.html new file mode 100644 index 0000000..2475462 --- /dev/null +++ b/research.html @@ -0,0 +1,156 @@ + + + + + Theory of Cluster Dynamics + + + +

+ +

Our Research Activities

A scientific guide

The core of our activities concerns the +dynamics of clusters. One can sort the various explored paths along +three major directions of research. In the first place, we focus on +intrinsic dynamical properties of clusters as revealed by moderate +external excitations. The second research axis deals with the response +of clusters when subjected to a possibly intense external field which, to a +large extent, shapes the response of the system. The third +aspect covers the numerous theoretical developments motivated by the +description of cluster dynamics in the various situations and domains +of excitations explored in the two previous items. +

+Time and energy resolved analysis +(intrinsic cluster dynamics) +

At moderate perturbations, the cluster +response dominantly reflects its own (structure and dynamical) +properties. This first item covers such situations (which for the +simplest ones can also be addressed in purely static pictures). The +optical response in metal clusters provides a typical example. But we also pursue detailed investigations of photoelectron +spectroscopy (energy and/or angle resolved) and of pump and probe +scenarios at moderate excitations. +

+ +Free clusters in external fields

+This general title covers several aspects of our activities sharing the +common denominator that the observed dynamics is a result of the +cluster in interaction with an external (static or time dependent) +field and not only of the cluster itself. The related phenomena lie in +the adiabatic regime (plasmon, harmonic generation) as well as +strongly non adiabatic situations. Extensive studies have thus been led +on the various scenarios encountered by clusters irradiated by intense +laser beams or hit by energetic highly charged projectiles.
+

Molecules and clusters in +contact with a polarizable environment +

Clusters can be more +easily handled experimentally when they are produced in contact with an environment +(deposited on a surface or embedded in a matrix). This concerns various experiments and a large +amount of experimental data. We have thus developed a generalized +Quantum Mechanics / Molecular Mechanics (QM/MM) method in the sense +that electronic degrees of freedom of the environment can be +explicitely treated dynamically. This hierarchical approach allows us +to explore various dynamical scenarios, as optical response of +deposited clusters, deposition processes, irradiation of embedded +clusters by an intense laser field, etc.
+

Theoretical developments

Understanding of cluster dynamics +represents a complex task which requires elaborate theoretical tools. +Density Functional Theory (DFT) represents here a robust starting point +which allows to address various situations. We use DFT at various +levels of sophistications (Local Density Approximation, Self Interaction Correction) in +our time dependent approach. The basic tool is +Time Dependent LDA in the quantal Kohn Sham picture, but we have +also developed semi-classical schemes, in terms of the Vlasov-LDA approximation, possibly +complemented by dynamical correlations. Exploratory investigations are +also led to account for fluctuations by means of stochastic extensions +of time dependent mean field theories.

+ +

+ + diff --git a/staff.html b/staff.html new file mode 100644 index 0000000..69d882d --- /dev/null +++ b/staff.html @@ -0,0 +1,108 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ + +

+ +

Staff at Erlangen

+ Permanent staff: +

Prof. Dr. P.-G. Reinhard

+ PhD Students: +

Philipp Wopperer
Bernhard Faber
+ + Matthias B�r*
Frank Fehrer*
Andreas Pohl*
Karsten Andrae*
Michael Mundt*
Christian Kohl*
M. Montag*

+ Diploma Students: +

Daniel Berger

+ +

Staff at Toulouse

+ +

Permanent staff: +

Prof. Dr. E. Suraud
Dr. P. M. Dinh

+ PhD Students: +

Gaspard Bousquet
F. M�gi*
L. M. Ma*
E. Giglio*
A. Domps*
F. Calvayrac*

+ +

+ + +

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+ margin-right:auto; + width:270px; + border:1px solid gray; +} +#infoBoxContent +{ + background:#FFFFFF; + margin:3px; +} +#infoBoxHeader +{ + font-weight:bold; + border-left:5px solid gray; + border-bottom:1px solid gray; + height:25px; + background-color:#FF9900; + margin-top:0px; +} +#infoBoxHeader p +{ + margin-top:0px; + padding-top:3px; + margin-left:5px; + font-size:12px; +} +#infoBoxContent +{ + margin-top:0px; + margin-left:5px; + font-size:10px; + padding-bottom:3px; +} +#infoBoxContent a:hover +{ + color:#999999; +} + +#footer +{ + height:25px; + background:#4682B4; + width:800px; + clear:both; + text-align:center; + font-size:10px; +} +#footer p +{ + padding-top:5px; +} +#footer a:hover +{ + color:#999999; +} +#navMenu ul +{ + list-style:none; + padding: 0px; + margin: 0; +} +#navMenu li a +{ + background-color:#4682B4; + height:16px; + display:block; + text-decoration:none; + text-align:center; + float:none; + font-size:10px; + color:#000000; + letter-spacing:2px; + font-weight:bold; 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+ margin-bottom:20px; + } + +#cBoxHeader +{ + font-weight:bold; + border-left:5px solid gray; + border-bottom:1px solid gray; + height:25px; + background-color:#CCCCCC; + } + + +#cBoxContent +{ + font-size:14px; +} +#cBoxContent p +{ + padding-left:10px; + padding-right:10px; + padding-bottom:10px; +} \ No newline at end of file diff --git a/tddft-md/detailQMMM.html b/tddft-md/detailQMMM.html new file mode 100644 index 0000000..cdff45b --- /dev/null +++ b/tddft-md/detailQMMM.html @@ -0,0 +1,155 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

+ + +

+ +

+ 1. Analysis of cluster dynamics +

+ 2. Clusters in external fields +

+ 3. Theoretical developments +

+ +

+ + + + + +

Clusters in strong external perturbations

+ + + +

+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 Na₈ attached to a NaCl surface +[248]. 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. +

+
+
+

+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 +Na₆ impinging on an Ar surface (for the modeling [328]). The substrate consists of +six layers of Ar +taken from an appropriate cut of the Ar fcc structure. The Na₆ +cluster consist in a ring of 5 ions topped by one ion on the symmetry +axix. The Na₆ approaches the surface with the symmetry axis +in z +direction (=perpendicular) and the top ion facing away from the +surface. The upper panel shows the evolution of the z +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. +

+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. +The figure to the +right shows the result of a molecular dynamics simulation of +electronic and ionic dynamics of Na₄₁⁺ under the +influence of +strong laser fields [332]. +Ionization is +drawn as function of laser intensity. One sees a sharp kink at a +critical intensity of I=10¹⁶ W/cm². 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=10¹⁶ W/cm² +and the +strong increase above that critical intensity is exclusively due to +the core contribution. +
+
+
+
+

+ + + + + +

+back to top +

+ +

+ + + + +

+ + diff --git a/tddft-md/formal.html b/tddft-md/formal.html new file mode 100644 index 0000000..24b207b --- /dev/null +++ b/tddft-md/formal.html @@ -0,0 +1,469 @@ + + + + +Theory of Cluster Dynamics + + + + +

+ +

Theory of Cluster Dynamics
+ + The Toulouse - Erlangen Collaboration

+ +

+ + +

+ 1. Analysis of cluster dynamics +

+ 2. Clusters in external fields +

+ 3. Theoretical developments +

+ +

+ + + +

Time Dependent Density Functional Theory with Molecular Dynamics

+ + +

+ TDLDA-MD: +
+
Time-dependent local-density approximation + plus ionic molecular dynamics +
+

+ +

+(This is a very short summary of our formal scheme. A most + detailed description is found in [303].) + +

+The + electron cloud is described by density functional theory at +the level of TDLDA. The dynamical degrees of freedom are the set of +occupied + single-electron wavefunctions + + $\bgroup\color{red}$ \varphi_\alpha$\egroup$ . The + + ions are treated by classical MD and their degrees of freedom are +the + positions R_I and momenta P_I + +. The starting +point is the total energy given by: +
+

+ + + + + + +

$\displaystyle E_{\rm total}$

$\displaystyle =$

$\displaystyle {\color{red} +E_{\rm kin}(\{\varphi_\alpha\}) ++ +E_{\rm C}(\rho) ++ +... +...}_I,{P}_I\})} ++ +E_{\rm ext}({\color{red} \rho},{\color{dgreen} {R}_I},t) +\quad.$

+
+ +

+The electronic kinetic energy + + $\bgroup\color{dgreen}$ {\color{red} E_{\rm kin}}$\egroup$ employs the +single-electron wavefunctions + + $\bgroup\color{dgreen}$ {\color{red} \varphi_\alpha}$\egroup$ which maintains +the quantum mechanical shell effects. All other electronic energies +refer only to the local spin-densities or total density + + + $\bgroup\color{dgreen}$ {\color{red} \rho=\rho_\uparrow+\rho_\downarrow}$\egroup$ ; the Coulomb energy + + + $\bgroup\color{dgreen}$ {\color{red} E_{\rm C}}$\egroup$ naturally, and the exchange-correlation energy + + + $\bgroup\color{dgreen}$ {\color{red} E_{\rm xc}}$\egroup$ by virtue of the LDA (often augmented by a +self-interaction correction (SIC) [277]). The electron-ion coupling + + + $\bgroup\color{dgreen}$ E_{\rm el,ion}$\egroup$ is realized by pseudo-potentials, mostly soft local +ones [249]. The ionic part + + $\bgroup\color{dgreen}$ {\color{dgreen} E_{\rm ion}}$\egroup$ is composed of Coulomb +interaction and kinetic energy. Excitation mechanisms (laser, ionic +collisions) are described in + + $\bgroup\color{dgreen}$ E_{\rm ext}$\egroup$ as external time-dependent +potentials. + +

+The coupled equations of motion are obtained in standard manner by +variation. They read + +

+ $\bgroup\color{dgreen}$\displaystyle {\color{red} +\imath\partial_t\varphi_\alpha... +...M_I} +\quad,\quad +\partial_t{P}_I += +-\nabla_{{R}_I}E_{\rm total}} +\quad. +$\egroup$ +

+where + + $\bgroup\color{dgreen}$ {\color{red} \sigma_\alpha}$\egroup$ is the spin orientation of the state + + + $\bgroup\color{dgreen}$ {\color{red} \alpha}$\egroup$ . The equations imply a non-adiabatic coupling which +goes beyond usual Born-Oppenheimer approach. Non-adiabatic effects +become crucial in cluster dynamics induced by strong fields. The +numerical solution involves the representation of the wavefunctions on +a spatial grid, time-splitting for the electronic propagation and the +Verlet algorithm for MD, for details see [254]. The obtained +wavefunctions, densities, and ionic coordinates allow to compute a +wide variety of observables, e.g. + + optical absorption spectra [9], + angular distributions +[313], + emission spectra [304], +or + ionization [208] for electronic degrees of freedom. +The + ionic configurations can be measured indirectly through optical +response and its dynamics with various pump and probe scenarios +[290]. + +

+ +Often, we use a + semi-classical description for the electronic + dynamics at the level of Vlasov-LDA, particularly for energetic +processes and/or large clusters. Instead of the + wavefunctions, +the key ingredient becomes here the + one-electron phase-space + distribution + + $\bgroup\color{red}$ f({r},{p},t)$\egroup$ . The quantum-mechanical +propagation for the electrons is replaced by the Vlasov equation + +

+ $\bgroup\color{red}$\displaystyle {\color{red} +\partial_t f += +\frac{{p}}{m}\nabl... +...{\delta E_{\rm total}}{\delta\rho_{\sigma_\alpha}} +\Big) +\nabla_{p}f +} +$\egroup$ +

+ +again non-adiabatically coupled to ionic motion as above. +Note that formally the same Kohn-Sham potential + + + $\bgroup\color{red}$ {\color{red} {\delta E_{\rm total}}\big/{\delta\rho_{\sigma_\alpha}}}$\egroup$ +is employed. For a derivation and justification from TDLDA see +[182]. The Vlasov-LDA equation is solved with the +test-particle method where the distribution function + + $\bgroup\color{red}$ {\color{red} f}$\egroup$ is +represented as a sum of Gaussian test-particles which are propagated +again by the Verlet algorithm [273]. + +

+The semi-classical description makes it feasible to include dynamical +correlations from electron-electron collisions. This is achieved by +adding an Ühling-Uhlenbeck collision term leading to + +

+ $\bgroup\color{red}$\displaystyle {\color{red} +\partial_t f += +\frac{{p}}{m}\nabl... +...\delta\rho_{\sigma_\alpha}} +\Big) +\nabla_{p}f ++ +I_{\rm UU}(f) +} +\quad. +$\egroup$ +

+ +The collision term + + $\bgroup\color{red}$ {\color{red} I_{\rm UU}}$\egroup$ is a non-linear functional of +the distribution function + + $\bgroup\color{red}$ {\color{red} f}$\egroup$ . It contains terms up to third +power in + + $\bgroup\color{red}$ {\color{red} f}$\egroup$ . It is constructed from local and instantaneous +collisions which obey energy conservation, momentum conservation, and +the Pauli principle [273]. The resulting equation is called the +Vlasov-Ühling-Uhlenbeck approach (VUU). + +

+ + + + +

+Back to top +

+ + + + + + + + + + + + + +

+ + + + +

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