From 029fd33f61e00b6743d3679ba8a01f7f0c486ed0 Mon Sep 17 00:00:00 2001 From: filippi-claudia <44236509+filippi-claudia@users.noreply.github.com> Date: Sat, 30 Jan 2021 09:24:35 +0100 Subject: [PATCH] Update QMC.org Testing commit after simple editorial changes --- QMC.org | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/QMC.org b/QMC.org index 8264023..f53235e 100644 --- a/QMC.org +++ b/QMC.org @@ -33,18 +33,19 @@ * Introduction - This web site is the QMC tutorial of the LTTC winter school + This web site contains the QMC tutorial of the 2021 LTTC winter school [[https://www.irsamc.ups-tlse.fr/lttc/Luchon][Tutorials in Theoretical Chemistry]]. We propose different exercises to understand quantum Monte Carlo (QMC) - methods. In the first section, we propose to compute the energy of a + methods. In the first section, we start with the computation of the energy of a hydrogen atom using numerical integration. The goal of this section is - to introduce the /local energy/. - Then we introduce the variational Monte Carlo (VMC) method which + to familarize yourself with the concept of /local energy/. + Then, we introduce the variational Monte Carlo (VMC) method which computes a statistical estimate of the expectation value of the energy - associated with a given wave function. - Finally, we introduce the diffusion Monte Carlo (DMC) method which - gives the exact energy of the hydrogen atom and of the H_2 molecule. + associated with a given wave function, and apply this approach to the + hydrogen atom. + Finally, we present the diffusion Monte Carlo (DMC) method which + we use here to estimate the exact energy of the hydrogen atom and of the H_2 molecule. Code examples will be given in Python and Fortran. You can use whatever language you prefer to write the program. @@ -53,7 +54,7 @@ the wave functions considered here are real: for an $N$ electron system where the electrons move in the 3-dimensional space, $\Psi : \mathbb{R}^{3N} \rightarrow \mathbb{R}$. In addition, $\Psi$ - is defined everywhere, continuous and infinitely differentiable. + is defined everywhere, continuous, and infinitely differentiable. All the quantities are expressed in /atomic units/ (energies, coordinates, etc).