mirror of
https://github.com/TREX-CoE/qmc-lttc.git
synced 2024-10-02 14:31:09 +02:00
deploy: a751819783
This commit is contained in:
scemama
parent
fa80bf8392
commit
ab0b64658e
267
index.html
267
index.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-02-03 Wed 16:26 -->
|
||||
<!-- 2021-02-03 Wed 16:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Quantum Monte Carlo</title>
|
||||
@ -329,76 +329,75 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org813b90b">1. Introduction</a>
|
||||
<li><a href="#org3c1efae">1. Introduction</a>
|
||||
<ul>
|
||||
<li><a href="#org6dfa1bc">1.1. Energy and local energy</a></li>
|
||||
<li><a href="#org85a0a0b">1.1. Energy and local energy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf59e340">2. Numerical evaluation of the energy of the hydrogen atom</a>
|
||||
<li><a href="#org6f77d3f">2. Numerical evaluation of the energy of the hydrogen atom</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9bbb38">2.1. Local energy</a>
|
||||
<li><a href="#org9e28ed2">2.1. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org19971eb">2.1.1. Exercise 1</a></li>
|
||||
<li><a href="#orgc86d08a">2.1.2. Exercise 2</a></li>
|
||||
<li><a href="#orgf2b1ece">2.1.3. Exercise 3</a></li>
|
||||
<li><a href="#org30c5c6a">2.1.4. Exercise 4</a></li>
|
||||
<li><a href="#org5ba9684">2.1.5. Exercise 5</a></li>
|
||||
<li><a href="#orgf6097b0">2.1.1. Exercise 1</a></li>
|
||||
<li><a href="#org23dae5b">2.1.2. Exercise 2</a></li>
|
||||
<li><a href="#orgfa0dd30">2.1.3. Exercise 3</a></li>
|
||||
<li><a href="#orgf9422b3">2.1.4. Exercise 4</a></li>
|
||||
<li><a href="#org9a98a25">2.1.5. Exercise 5</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78ac743">2.2. Plot of the local energy along the \(x\) axis</a>
|
||||
<li><a href="#org4dc200a">2.2. Plot of the local energy along the \(x\) axis</a>
|
||||
<ul>
|
||||
<li><a href="#org674310c">2.2.1. Exercise</a></li>
|
||||
<li><a href="#org57af737">2.2.1. Exercise</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79e713c">2.3. Numerical estimation of the energy</a>
|
||||
<li><a href="#orgf856ad9">2.3. Numerical estimation of the energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb32b9f2">2.3.1. Exercise</a></li>
|
||||
<li><a href="#org5b336d3">2.3.1. Exercise</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd32e90">2.4. Variance of the local energy</a>
|
||||
<li><a href="#orgcf8dd2d">2.4. Variance of the local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org56c6c46">2.4.1. Exercise (optional)</a></li>
|
||||
<li><a href="#orge76103e">2.4.2. Exercise</a></li>
|
||||
<li><a href="#org1932bf3">2.4.1. Exercise (optional)</a></li>
|
||||
<li><a href="#org7e92320">2.4.2. Exercise</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2b410e">3. Variational Monte Carlo</a>
|
||||
<li><a href="#org344d166">3. Variational Monte Carlo</a>
|
||||
<ul>
|
||||
<li><a href="#org7e2d1ab">3.1. Computation of the statistical error</a>
|
||||
<li><a href="#org7557f27">3.1. Computation of the statistical error</a>
|
||||
<ul>
|
||||
<li><a href="#org202952d">3.1.1. Exercise</a></li>
|
||||
<li><a href="#org2e5da03">3.1.1. Exercise</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8009dba">3.2. Uniform sampling in the box</a>
|
||||
<li><a href="#org6d5f40f">3.2. Uniform sampling in the box</a>
|
||||
<ul>
|
||||
<li><a href="#org2827619">3.2.1. Exercise</a></li>
|
||||
<li><a href="#org29364d9">3.2.1. Exercise</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0de0313">3.3. Metropolis sampling with \(\Psi^2\)</a>
|
||||
<li><a href="#orgd8b523a">3.3. Metropolis sampling with \(\Psi^2\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf21cbc">3.3.1. Optimal step size</a></li>
|
||||
<li><a href="#org7e22285">3.3.2. Exercise</a></li>
|
||||
<li><a href="#org3f8f8a0">3.3.1. Optimal step size</a></li>
|
||||
<li><a href="#org0bb36e4">3.3.2. Exercise</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcfba2cf">3.4. Generalized Metropolis algorithm</a>
|
||||
<li><a href="#orgd2b8682">3.4. Generalized Metropolis algorithm</a>
|
||||
<ul>
|
||||
<li><a href="#org32d2aaa">3.4.1. Gaussian random number generator</a></li>
|
||||
<li><a href="#org0f3c095">3.4.2. Exercise 1</a></li>
|
||||
<li><a href="#org2493e9d">3.4.3. Exercise 2</a></li>
|
||||
<li><a href="#orgd0861e4">3.4.1. Gaussian random number generator</a></li>
|
||||
<li><a href="#org0cf72a5">3.4.2. Exercise 1</a></li>
|
||||
<li><a href="#orgb298efc">3.4.3. Exercise 2</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15f595a">4. Project</a></li>
|
||||
<li><a href="#orge21458a">5. <span class="todo TODO">TODO</span> Last things to do</a></li>
|
||||
<li><a href="#org56dd2e2">6. Schedule</a></li>
|
||||
<li><a href="#orgd5eecd6">4. Project</a></li>
|
||||
<li><a href="#orgdf684f7">5. Acknowledgments</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org813b90b" class="outline-2">
|
||||
<h2 id="org813b90b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org3c1efae" class="outline-2">
|
||||
<h2 id="org3c1efae"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This website contains the QMC tutorial of the 2021 LTTC winter school
|
||||
@ -438,8 +437,8 @@ coordinates, etc).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dfa1bc" class="outline-3">
|
||||
<h3 id="org6dfa1bc"><span class="section-number-3">1.1</span> Energy and local energy</h3>
|
||||
<div id="outline-container-org85a0a0b" class="outline-3">
|
||||
<h3 id="org85a0a0b"><span class="section-number-3">1.1</span> Energy and local energy</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
For a given system with Hamiltonian \(\hat{H}\) and wave function \(\Psi\), we define the local energy as
|
||||
@ -522,8 +521,8 @@ energy computed over these configurations:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf59e340" class="outline-2">
|
||||
<h2 id="orgf59e340"><span class="section-number-2">2</span> Numerical evaluation of the energy of the hydrogen atom</h2>
|
||||
<div id="outline-container-org6f77d3f" class="outline-2">
|
||||
<h2 id="org6f77d3f"><span class="section-number-2">2</span> Numerical evaluation of the energy of the hydrogen atom</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
In this section, we consider the hydrogen atom with the following
|
||||
@ -552,8 +551,8 @@ To do that, we will compute the local energy and check whether it is constant.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9bbb38" class="outline-3">
|
||||
<h3 id="orgd9bbb38"><span class="section-number-3">2.1</span> Local energy</h3>
|
||||
<div id="outline-container-org9e28ed2" class="outline-3">
|
||||
<h3 id="org9e28ed2"><span class="section-number-3">2.1</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
You will now program all quantities needed to compute the local energy of the H atom for the given wave function.
|
||||
@ -580,8 +579,8 @@ to catch the error.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19971eb" class="outline-4">
|
||||
<h4 id="org19971eb"><span class="section-number-4">2.1.1</span> Exercise 1</h4>
|
||||
<div id="outline-container-orgf6097b0" class="outline-4">
|
||||
<h4 id="orgf6097b0"><span class="section-number-4">2.1.1</span> Exercise 1</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -627,8 +626,8 @@ and returns the potential.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc86d08a" class="outline-4">
|
||||
<h4 id="orgc86d08a"><span class="section-number-4">2.1.2</span> Exercise 2</h4>
|
||||
<div id="outline-container-org23dae5b" class="outline-4">
|
||||
<h4 id="org23dae5b"><span class="section-number-4">2.1.2</span> Exercise 2</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -664,8 +663,8 @@ input arguments, and returns a scalar.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2b1ece" class="outline-4">
|
||||
<h4 id="orgf2b1ece"><span class="section-number-4">2.1.3</span> Exercise 3</h4>
|
||||
<div id="outline-container-orgfa0dd30" class="outline-4">
|
||||
<h4 id="orgfa0dd30"><span class="section-number-4">2.1.3</span> Exercise 3</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -747,8 +746,8 @@ Therefore, the local kinetic energy is
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30c5c6a" class="outline-4">
|
||||
<h4 id="org30c5c6a"><span class="section-number-4">2.1.4</span> Exercise 4</h4>
|
||||
<div id="outline-container-orgf9422b3" class="outline-4">
|
||||
<h4 id="orgf9422b3"><span class="section-number-4">2.1.4</span> Exercise 4</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -808,8 +807,8 @@ are calling is yours.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ba9684" class="outline-4">
|
||||
<h4 id="org5ba9684"><span class="section-number-4">2.1.5</span> Exercise 5</h4>
|
||||
<div id="outline-container-org9a98a25" class="outline-4">
|
||||
<h4 id="org9a98a25"><span class="section-number-4">2.1.5</span> Exercise 5</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -821,8 +820,8 @@ Find the theoretical value of \(a\) for which \(\Psi\) is an eigenfunction of \(
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78ac743" class="outline-3">
|
||||
<h3 id="org78ac743"><span class="section-number-3">2.2</span> Plot of the local energy along the \(x\) axis</h3>
|
||||
<div id="outline-container-org4dc200a" class="outline-3">
|
||||
<h3 id="org4dc200a"><span class="section-number-3">2.2</span> Plot of the local energy along the \(x\) axis</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The program you will write in this section will be written in
|
||||
@ -853,8 +852,8 @@ In Fortran, you will need to compile all the source files together:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org674310c" class="outline-4">
|
||||
<h4 id="org674310c"><span class="section-number-4">2.2.1</span> Exercise</h4>
|
||||
<div id="outline-container-org57af737" class="outline-4">
|
||||
<h4 id="org57af737"><span class="section-number-4">2.2.1</span> Exercise</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -950,8 +949,8 @@ plot './data' index 0 using 1:2 with lines title 'a=0.1', \
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79e713c" class="outline-3">
|
||||
<h3 id="org79e713c"><span class="section-number-3">2.3</span> Numerical estimation of the energy</h3>
|
||||
<div id="outline-container-orgf856ad9" class="outline-3">
|
||||
<h3 id="orgf856ad9"><span class="section-number-3">2.3</span> Numerical estimation of the energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
If the space is discretized in small volume elements \(\mathbf{r}_i\)
|
||||
@ -981,8 +980,8 @@ The energy is biased because:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb32b9f2" class="outline-4">
|
||||
<h4 id="orgb32b9f2"><span class="section-number-4">2.3.1</span> Exercise</h4>
|
||||
<div id="outline-container-org5b336d3" class="outline-4">
|
||||
<h4 id="org5b336d3"><span class="section-number-4">2.3.1</span> Exercise</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1055,8 +1054,8 @@ To compile the Fortran and run it:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd32e90" class="outline-3">
|
||||
<h3 id="orgcd32e90"><span class="section-number-3">2.4</span> Variance of the local energy</h3>
|
||||
<div id="outline-container-orgcf8dd2d" class="outline-3">
|
||||
<h3 id="orgcf8dd2d"><span class="section-number-3">2.4</span> Variance of the local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The variance of the local energy is a functional of \(\Psi\)
|
||||
@ -1083,8 +1082,8 @@ energy can be used as a measure of the quality of a wave function.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56c6c46" class="outline-4">
|
||||
<h4 id="org56c6c46"><span class="section-number-4">2.4.1</span> Exercise (optional)</h4>
|
||||
<div id="outline-container-org1932bf3" class="outline-4">
|
||||
<h4 id="org1932bf3"><span class="section-number-4">2.4.1</span> Exercise (optional)</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1095,8 +1094,8 @@ Prove that :
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge76103e" class="outline-4">
|
||||
<h4 id="orge76103e"><span class="section-number-4">2.4.2</span> Exercise</h4>
|
||||
<div id="outline-container-org7e92320" class="outline-4">
|
||||
<h4 id="org7e92320"><span class="section-number-4">2.4.2</span> Exercise</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1175,8 +1174,8 @@ To compile and run:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2b410e" class="outline-2">
|
||||
<h2 id="orgd2b410e"><span class="section-number-2">3</span> Variational Monte Carlo</h2>
|
||||
<div id="outline-container-org344d166" class="outline-2">
|
||||
<h2 id="org344d166"><span class="section-number-2">3</span> Variational Monte Carlo</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Numerical integration with deterministic methods is very efficient
|
||||
@ -1192,8 +1191,8 @@ interval.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2d1ab" class="outline-3">
|
||||
<h3 id="org7e2d1ab"><span class="section-number-3">3.1</span> Computation of the statistical error</h3>
|
||||
<div id="outline-container-org7557f27" class="outline-3">
|
||||
<h3 id="org7557f27"><span class="section-number-3">3.1</span> Computation of the statistical error</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
To compute the statistical error, you need to perform \(M\)
|
||||
@ -1233,8 +1232,8 @@ And the confidence interval is given by
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org202952d" class="outline-4">
|
||||
<h4 id="org202952d"><span class="section-number-4">3.1.1</span> Exercise</h4>
|
||||
<div id="outline-container-org2e5da03" class="outline-4">
|
||||
<h4 id="org2e5da03"><span class="section-number-4">3.1.1</span> Exercise</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1276,8 +1275,8 @@ input array.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8009dba" class="outline-3">
|
||||
<h3 id="org8009dba"><span class="section-number-3">3.2</span> Uniform sampling in the box</h3>
|
||||
<div id="outline-container-org6d5f40f" class="outline-3">
|
||||
<h3 id="org6d5f40f"><span class="section-number-3">3.2</span> Uniform sampling in the box</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
We will now perform our first Monte Carlo calculation to compute the
|
||||
@ -1338,8 +1337,8 @@ compute the statistical error.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2827619" class="outline-4">
|
||||
<h4 id="org2827619"><span class="section-number-4">3.2.1</span> Exercise</h4>
|
||||
<div id="outline-container-org29364d9" class="outline-4">
|
||||
<h4 id="org29364d9"><span class="section-number-4">3.2.1</span> Exercise</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1443,8 +1442,8 @@ well as the index of the current step.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0de0313" class="outline-3">
|
||||
<h3 id="org0de0313"><span class="section-number-3">3.3</span> Metropolis sampling with \(\Psi^2\)</h3>
|
||||
<div id="outline-container-orgd8b523a" class="outline-3">
|
||||
<h3 id="orgd8b523a"><span class="section-number-3">3.3</span> Metropolis sampling with \(\Psi^2\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
We will now use the square of the wave function to sample random
|
||||
@ -1563,8 +1562,8 @@ All samples should be kept, from both accepted <i>and</i> rejected moves.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdf21cbc" class="outline-4">
|
||||
<h4 id="orgdf21cbc"><span class="section-number-4">3.3.1</span> Optimal step size</h4>
|
||||
<div id="outline-container-org3f8f8a0" class="outline-4">
|
||||
<h4 id="org3f8f8a0"><span class="section-number-4">3.3.1</span> Optimal step size</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<p>
|
||||
If the box is infinitely small, the ratio will be very close
|
||||
@ -1599,8 +1598,8 @@ the same variable later on to store a time step.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7e22285" class="outline-4">
|
||||
<h4 id="org7e22285"><span class="section-number-4">3.3.2</span> Exercise</h4>
|
||||
<div id="outline-container-org0bb36e4" class="outline-4">
|
||||
<h4 id="org0bb36e4"><span class="section-number-4">3.3.2</span> Exercise</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1711,8 +1710,8 @@ Can you observe a reduction in the statistical error?
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfba2cf" class="outline-3">
|
||||
<h3 id="orgcfba2cf"><span class="section-number-3">3.4</span> Generalized Metropolis algorithm</h3>
|
||||
<div id="outline-container-orgd2b8682" class="outline-3">
|
||||
<h3 id="orgd2b8682"><span class="section-number-3">3.4</span> Generalized Metropolis algorithm</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
One can use more efficient numerical schemes to move the electrons by choosing a smarter expression for the transition probability.
|
||||
@ -1833,8 +1832,8 @@ The algorithm of the previous exercise is only slighlty modified as:
|
||||
</ol>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32d2aaa" class="outline-4">
|
||||
<h4 id="org32d2aaa"><span class="section-number-4">3.4.1</span> Gaussian random number generator</h4>
|
||||
<div id="outline-container-orgd0861e4" class="outline-4">
|
||||
<h4 id="orgd0861e4"><span class="section-number-4">3.4.1</span> Gaussian random number generator</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<p>
|
||||
To obtain Gaussian-distributed random numbers, you can apply the
|
||||
@ -1898,8 +1897,8 @@ In Python, you can use the <a href="https://numpy.org/doc/stable/reference/rando
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0f3c095" class="outline-4">
|
||||
<h4 id="org0f3c095"><span class="section-number-4">3.4.2</span> Exercise 1</h4>
|
||||
<div id="outline-container-org0cf72a5" class="outline-4">
|
||||
<h4 id="org0cf72a5"><span class="section-number-4">3.4.2</span> Exercise 1</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -1942,8 +1941,8 @@ Write a function to compute the drift vector \(\frac{\nabla \Psi(\mathbf{r})}{\P
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2493e9d" class="outline-4">
|
||||
<h4 id="org2493e9d"><span class="section-number-4">3.4.3</span> Exercise 2</h4>
|
||||
<div id="outline-container-orgb298efc" class="outline-4">
|
||||
<h4 id="orgb298efc"><span class="section-number-4">3.4.3</span> Exercise 2</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="exercise">
|
||||
<p>
|
||||
@ -2042,8 +2041,8 @@ Modify the previous program to introduce the drift-diffusion scheme.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15f595a" class="outline-2">
|
||||
<h2 id="org15f595a"><span class="section-number-2">4</span> Project</h2>
|
||||
<div id="outline-container-orgd5eecd6" class="outline-2">
|
||||
<h2 id="orgd5eecd6"><span class="section-number-2">4</span> Project</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Change your PDMC code for one of the following:
|
||||
@ -2060,88 +2059,28 @@ And compute the ground state energy.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge21458a" class="outline-2">
|
||||
<h2 id="orge21458a"><span class="section-number-2">5</span> <span class="todo TODO">TODO</span> Last things to do   <span class="tag"><span class="noexport">noexport</span></span></h2>
|
||||
<div id="outline-container-orgdf684f7" class="outline-2">
|
||||
<h2 id="orgdf684f7"><span class="section-number-2">5</span> Acknowledgments</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<ul class="org-ul">
|
||||
<li class="off"><code>[ ]</code> Prepare 4 questions for the exam: multiple-choice questions
|
||||
with 4 possible answers. Questions should be independent because
|
||||
they will be asked in a random order.</li>
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div class="figure">
|
||||
<p><img src="https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg" alt="euflag.jpg" />
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56dd2e2" class="outline-2">
|
||||
<h2 id="org56dd2e2"><span class="section-number-2">6</span> Schedule</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-right" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 09:00>–<2021-02-04 Thu 10:30></span></span></th>
|
||||
<th scope="col" class="org-right">Lecture</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 10:45>–<2021-02-04 Thu 11:10></span></span></td>
|
||||
<td class="org-right">2.1</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 11:10>–<2021-02-04 Thu 11:30></span></span></td>
|
||||
<td class="org-right">2.2</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 11:30>–<2021-02-04 Thu 12:15></span></span></td>
|
||||
<td class="org-right">2.3</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 12:15>–<2021-02-04 Thu 12:30></span></span></td>
|
||||
<td class="org-right">2.4</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 14:00>–<2021-02-04 Thu 14:10></span></span></td>
|
||||
<td class="org-right">3.1</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 14:10>–<2021-02-04 Thu 14:30></span></span></td>
|
||||
<td class="org-right">3.2</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 14:30>–<2021-02-04 Thu 15:30></span></span></td>
|
||||
<td class="org-right">3.3</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 15:30>–<2021-02-04 Thu 16:30></span></span></td>
|
||||
<td class="org-right">3.4</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><span class="timestamp-wrapper"><span class="timestamp"><2021-02-04 Thu 16:30>–<2021-02-04 Thu 18:30></span></span></td>
|
||||
<td class="org-right">4.5</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
<p>
|
||||
<a href="https://trex-coe.eu">TREX</a> : Targeting Real Chemical Accuracy at the Exascale project
|
||||
has received funding from the European Union’s Horizon 2020 - Research and
|
||||
Innovation program - under grant agreement no. 952165. The content of this
|
||||
document does not represent the opinion of the European Union, and the European
|
||||
Union is not responsible for any use that might be made of such content.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama, Claudia Filippi</p>
|
||||
<p class="date">Created: 2021-02-03 Wed 16:26</p>
|
||||
<p class="date">Created: 2021-02-03 Wed 16:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user