TCCM Winter School LTTC

School for advanced sciences of Luchon

Tutorials in Theoretical Chemistry

Aspet, France.

23rd January - 3rd February, 2023.

About

Tutorials in Theoretical Chemistry

The 2023 Edition of the Tutorials in Theoretical Chemistry organized by the Université Paul Sabatier will be held in Aspet, France, from the 23rd January to the 3rd February 2023.

These tutorials are focused in computer implementations and numerical methods.

This event is done in the frame of Ecole des sciences avancées de Luchon the mirror web page is at http://www.quantware.ups-tlse.fr/ecoledeluchon/sessionwis2/.

Organising committee

Stefano Evangelisti
Arjan Berger
Nicolas Suaud
Jérôme Cuny

See the 2022 group picture in full resolution here.

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How to proceed?

Confirmed students

Last updated: Wednesday 22nd December 22:00:00 CET 2021.

Program

TCCM Winter Tutorial Computational Tools for Theoretical Chemistry 2023

Topics

Theory and implementation of Hartree-Fock Method (HF)

Pierre-François Loos / Aude Simon (LCPQ)

Electron correlation methods (ECM)

Pierre-François Loos (LCPQ)

Electronic structure of systems of arbitrary dimensionality (PBC)

Iann Gerber (LPCNO)

Exploration of potential energy surfaces - molecular dynamics (PES)

Jérôme Cuny (LCPQ)

Quantum Magnetism - the Heisenberg model (QM)

Nicolas Suaud (LCPQ)

Quantum Dynamics (QD)

Arjan Berger (LCPQ)

Low-dimensional Carbon structures - the usefulness of simple approaches (LDCS)

Stefano Evangelisti (LCPQ)

Quantum Monte Carlo (QMC)

Anthony Scemama (LCPQ) / Claudia Filippi (Twente)

Teachers

Arjan Berger (LCPQ)

Aude Simon (LCPQ)

Pierre-François Loos (LCPQ)

Jérôme Cuny (LCPQ)

Stefano Evangelisti (LCPQ)

Iann Gerber (LPCNO)

Nicolas Suaud (LCPQ)

Anthony Scemama (LCPQ)

Claudia Filippi (Twente)

LCPQ: Laboratoire de Chimique et Physique Quantiques; Université Paul Sabatier - Toulouse.

LPCNO: Laboratoire de Physique et Chimique des Nano-Objets; Université Paul Sabatier et INSA - Toulouse.

Twente: University of Twente, Faculty of Science and Technology.

Program

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Quantum Monte-Carlo (QMC)

Motivation: Quantum Monte Carlo (QMC) methods are probabilistic approaches for solving the Schrödinger equation. They provide a very high accuracy, and are among the few methods in the field of quantum simulations that can fully exploit massive parallelism.
Goal of the tutorial: Compute the *exact* energy of H2 with Diffusion Monte Carlo.
What are we going to learn:
* To compute the energy without integrals.
* How to perform an efficient stochastic sampling with Variational Monte Carlo.
* How to implement a Diffusion Monte Carlo algorithm.
* Embarrassingly parallel workloads.

Client: LTTC

Date: January 2021

Service: winter

Quantum Dynamics

Motivation: Quantum dynamics (QD) studies the time-dependence of physical observables. It is an efficient method to do spectroscopy such as infrared spectroscopy and Raman spectroscopy.
Goal of the tutorial: Goal of the tutorial: Implementation of the code that calculates an energy eigenvalue spectrum by propagating a wave packet in two types of potential: a harmonic potential and a symmetric double-well potential.
What are we going to learn:
* Propagating a wave packet in time by solving the time-dependent Schrödinger equation.
* Using fast Fourier transformations to evaluate operators in reciprocal space.
*Calculating spectra by Fourier transformation of time-dependent expectation values.

Client: LTTC

Date: January 2020

Service: winter

Quantum Magnetism - the Heisenberg model

Motivation: Magnetic molecules and materials are of the highest interest in many fields of physics and have important applications (information storage, spintronics). The modelization of these systems, that is still challenging in many cases, is compulsory for the understanding of their properties and eventually their tuning. Such approach (modelization) is general in theoretical chemistry and physic.
Goal of the tutorial: Programmation of the code that generates all the determinants, calculates the eigenvectors and eigenvalues, and identifies the spin multiplicity of each state. Programmation of the thermal population of the states and modelization of the magnetic curve. Application to some magnetic systems: half-filled and eventually hole-doped.
What are we going to learn:
* Understanding the way to implement the resolution of a physical problem.
* Knowledge about magnetic systems.

Client: LTTC

Date: January 2020

Service: winter

Low-dimensional Carbon structures - the usefulness of simple approaches

Motivation: Despite it simplicity, the phenomenological Hückel Hamiltonian (tight-binding Hamiltonian in the language of Physicists) is able to give a surprisingly accurate description of the electronic structure of many conjugated carbon molecules and materials: energy spectrum, aromaticity, band gaps and conductivity, presence of Dirac singularities, etc. For this reasons, this approach is widely used in order to build simple models that are useful to describe these systems.
Goal of the tutorial: Apply the Hückel Hamiltonian to several different systems, from simple aromatic molecules to nanotubes with different types of boundary conditions (open, periodic), and graphene.
What are we going to learn:
* Build the Hamiltonian matrix of the system, and diagonalize it with a library routine.
* "Read" the information contained in the energy spectrum of a system.
* Build a selected number of molecular orbitals, exploiting the symmetry of the system and the simplicity of the model.

Client: LTTC

Date: January 2020

Service: winter

Electronic structure of systems of arbitrary dimensionality (PBC)

Motivation: The determination of the electronic structure properties of any (nano)-materials requires the use of periodic boundary conditions. The use of Bloch theorem is thus central in this respect, usually combined with various schemes to determine the band energies (tight-binding, DFT, ...).
Goal of the tutorial:Write a code in Python environment to solve the 1D Tight-Binding Model numerically, then explore the different possibilities offered by the existing Tight-Binding implementation in PythTB code, in various dimensionality (0D, 1D, 2D and 3D), and discuss the electronic band structures.
What are we going to learn:
* Solving the Schrödinger equation in a periodic potential by using the Bloch theore.
* Building, visualizing numerical electronic structures in various situations, and extracting physical electronic properties (Berry phase, ...).

Client: LTTC

Date: January 2022

Service: winter

Electron correlation methods (ECM)

Motivation: Learn about post-Hartree-Fock methods and how to compute the correlation energy.
Goal of the tutorial: Code basics methods such as second-order Moller-Plesset perturbation theory and Coupled-Cluster with doubles.
What are we going to learn:
You're going to learn, from a theoretical and computation point of views, how to go beyond the mean-field approximation and how to lower the computational scaling of these methods.

Client: LTTC

Date: January 2020

Service: winter

Theory and Implementation of Hartree-Fock Method

Motivation: Hartree-Fock theory is the cornerstone of quantum chemistry and most of the correlated methods employ Hartree-Fock orbitals and energies as starting point. Therefore, it is important to know how the theory can be applied in practice.
Goal of the tutorial: In this tutorial you will learn how to implement the Hartree-Fock-Roothaan equations.
What are we going to learn:
* How to express the Hartree-Fock equations in a basis set..
* Implementation of the Roothaan equations in a computer code.

Client: LTTC

Date: January 2020

Service: winter

Exploration of Potential Energy Surfaces - Molecular Dynamics (PES)

Motivation: Exploration of potential energy surfaces (PES) is of paramount importance in modern theoretical chemistry. Indeed, physical and chemical properties of a given system at low temperature are generally determined by one or a few structures which need to be explicitly characterized. Furthermore, various properties are only meaningful at finite temperature which requires the finite-temparature exploration of the corresponding PES. In a number of cases, taking advantage of code parallelism is simple and will greatly help in improving sampling.
Goal of the tutorial: Give the students the basic knowledge to understand molecular dynamics approaches and the related machineries, both serial and parallel.
What are we going to learn:
* Implement the basic routines in a molecular dynamics code.
* Understand and implement a simple parallel code with MPI.
* Implement a parallel-tempering molecular dynamics code with MPI.

Client: LTTC

Date: January 2020

Service: winter

Superbagnères

Luchon Superbagnères (Haute-Garonne Department, 140km south of Toulouse) opens you the doors of the Pyrenees and invites you to discover its ski area located on a naturally sunny balcony where you can enjoy breathtaking views over the valley of Luchon and the Maladeta massif, including Aneto, which is the highest peak in the Pyrenees

Client: LTTC

Date: January 2018

Service: winter

Luchon, natural sites

Luchon have many beautiful places to explore by foot, bicycle, motorcycle, horseback and by car. 1) The Lys Valley is a wild valley worth exploring up to the impressive Cascade d’Enfer waterfall and beyond, to the Gouffre d’Enfer sinkhole. 2) The Lac d’Oô is a blue-green gem of a lake at 1,507 m, surrounded by stunning vertical rock faces and fed by a 275m waterfall. 3) The Hospice de France is in a spectacular setting of mountain pastures and forests. It is also an historic place that has been welcoming travellers and adventurers exploring the Pyrenees since the 17th century.

Client: LTTC

Date: January 2018

Service: winter

Luchon Activities

Luchon is a lively holiday destination that attracts hikers, spa-goers, skiers, white water sports enthusiasts, mountain-bikers and bicycle tourists throughout the year.

Client: LTTC

Date: January 2018

Service: winter