TCCM Winter School LTTC

School for advanced sciences of Luchon

Tutorials in Theoretical Chemistry

25th January - 8 February, 2021.

About

Tutorials in Theoretical Chemistry

The 2021 Edition of the Tutorials in Theoretical Chemistry organized by the Université Paul Sabatier will be composed of distance courses held from the 25th January to the 8th February 2021.

These tutorials are focused in computer implementations and numerical methods.

This event is done in the frame of École 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 2021 group picture in full resolution here.

Register

How to proceed?

Deadlines

Note: The maximum number of students for this edition is limited to 26. In order to be considered, please take into account the following dates:

Registration : before 31st October, 2019 at 23:59:59 (GMT+1).
Payment/Inscription: before 30th November 2019 at 23:59:59 (GMT+1).

1) Registration

Use the registration form to request your inscription to the tutorials. For general inquiries please use the contact form.

2) Payment/Inscription

If you are accepted, you will get an email with instructions to pay the inscription fees (300 €).

3) Confirmation

You have to send us back the payment invoice, and once we receive it your participation is confirmed.

Note: Registration fees cover: teaching, meals, accommodation, and travel from Toulouse Blagnac to Luchon-Superbagnères.

Confirmed students

Last updated: Monday 11th January 14:00:00 CET 2021.

Ezequiel Valero Lafuente

María Menéndez Herrero

Raúl Fuentetaja

Cristina Gil Herrero

Victoria Ruíz Pastor

Adrián Suñer Rubio

Rubén López Sánchez

Jon Eunan Quinlivan Domínguez

Cees de Boer

Toraya Fernández Ruiz

Elisa Rossi

Léo Gapsard

Timothee Fages

Javier Corregidor-Maldonado

Aitor Díaz Andrés

Antonio Pulgar Rubio

Nuria Anguita Ortiz

Elena Zerbato

Pierpaolo D'Antoni

Chiara Morassut

Javier Domínguez

José Pablo Galvéz Reverte

María Esteve Rochina

María Juliana Cuellar Zuquin

Álvaro Pérez

Yann Damour

Nicolas Cinq

Elise Lognon

Miguel Gallegos González

Venue

Luchon-Superbagnères (Ski resort at 1800m height)

The tutorials will take place in Luchon-Superbagnères in France. Bagnères-de-Luchon, also referred to as Luchon is an authentic mountain town in the Pyrenees at the southernmost point of the Haute-Garonne Department, stands at the heart of a majestic mountain setting. It is surrounded by the mountain ranges 13 most famous peaks, including Aneto, which is the highest peak in the Pyrenees (3,404m).

Important dates

We will meet at Blagnac Airport on 27th January at 14:30 (GMT+1). A bus will take us from the airport to the venue as shown below:

Departure from Blagnac Airport : 27th January, 2020 at 14:30 (GMT+1)

Arrival to Blagnac Airport: 6th February 2020 at 11:00 (GMT+1)

More about Luchon

Superbagnères

Get ready for skiing

Luchon, natural sites

Beautiful Landscapes

Luchon, activities

Sports

Program

TCCM Winter Tutorial Computational Tools for Theoretical Chemistry 2021

Topics

Theory and implementation of Hartree-Fock Method (HF)

Pierre-François Loos / Aude Simon (LCPQ)

Theory and implementation of DFT-based methods (DFT)

Pierre-François Loos (LCPQ)

Geometry and Topology - Building Nanoparticles (BNP)

Romuald Poteau (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)

Romuald Poteau (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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If you are contacting us for registration, please use the registration form.

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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

Geometry and Topology - Building Nanoparticles (BNP)

Motivation: Metal nanoparticles (NPs) play an important role in different fields of science such as catalysis, medicine, electronics, drug carriers, sensors, pigments, magnetic and optical materials, etc. Provided that understanding atthe atomic level reactive processes that occur on their surface allows the fine-tuning of NPs, first-principles calculations can guide their conception, although this remains challenging. The reason lies in the difficulty in accurately describing such complex systems, which exhibit a nanoscale metallic core with ligands on its surface. Yet, prior to the calculation of data with a fairly accurate computational method, a valuable theoretical rationalization requires designing a relevant chemical model. This task starts by building the morphology of the metal core, which is usually a small crystal: NPs can actually be classified as single crystalline polyhedral (cubes, octahedra, tetrahedra, truncated octahedra, etc.) or nonpolyhedral (plates, rods, etc.) shapes, or as multiply twinned shapes (decahedra, Marks decahedra, icosahedra, etc.,).
Goal of the tutorial: Implementation of a code that calculates the atomic positions of metal atoms in face-centered cubic structures: octahedra, cuboctahedra, truncated octahedra, tetrahedra.
What are we going to learn:
* The experimental way to synthesize metal nanoparticles (either by physical and chemical methods).
* The so-called magic numbers in alkali and noble metal nanoclusters and their relationship with the thermodynamic stability of these species.
* The typical electronic structure of metal NPs and the influence of surface species on this electronic fingerprint.
* The relationship between shape, size, local defects and catalytic activity of metal NPs.
* The experimental way to characterize the shape of the metal core and how to simulate the so-called Radial Distribution Function (RDF) graphs.
* Some simple geometry considerations and relationships, very useful to design a Molecular Builder.

Client: LTTC

Date: January 2020

Service: winter

Theory and Implementation of DFT-Based Methods

Motivation: This workshop aims at illustrating how to compute exchange-correlation energies within density-functional theory.
Goal of the tutorial: Understand the theory behind DFT as well as their implementation in software packages.
What are we going to learn:
* How to compute the required integrals involving the exchange-correlation potentials via numerical quadratures
* Implementation of several well-known exchange and correlation functionals

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