PhD scholarship in quantum theoretical chemistry M/F

Job Description

Thesis Subject

The PhD project is part of the ANR CARES (“Chemically-AccuRate Excited States”) project, which aims at developing new quantum
chemistry methods for the accurate description of molecular electronically excited states. These states play a central role in many
important applications, including solar-energy conversion, organic light-emitting diodes, photocatalysis, and photochemical processes.
The main objective of this PhD project is to develop new Selected Configuration Interaction (SCI) algorithms capable of delivering
chemically accurate excited-state energies for increasingly large molecular systems. SCI methods currently represent one of the most
promising approaches for approaching the exact solution of the electronic Schrödinger equation. However, their applicability remains
strongly limited by their computational cost and the large memory requirements associated with extremely large electronic configuration
spaces.
The PhD work will focus on the improvement and optimization of the CIPSI algorithm implemented in the open-source software
Quantum Package, developed at the Laboratoire de Chimie et Physique Quantiques (LCPQ) in Toulouse. Several complementary
research directions will be explored.
A first aspect of the project will concern the development of distributed-memory algorithms capable of efficiently exploiting modern high-
performance computing architectures. In particular, the goal will be to distribute the vectors involved in the Davidson diagonalization
procedure across multiple compute nodes in order to significantly increase the size of accessible systems.
A second research direction will aim at reducing the memory footprint of the calculations through the use of compact numerical
representations and lossless data-compression techniques. These approaches will help decrease storage costs while preserving the
level of accuracy required for reference calculations.
The project will also investigate the implementation of efficient Cholesky decomposition techniques for the treatment of electron
repulsion integrals, as well as hybrid CPU/GPU strategies to accelerate the most computationally demanding numerical operations.
This PhD project lies at the interface between theoretical chemistry , scientific computing, and high-performance computing. It will
contribute to the development of a new generation of quantum chemistry tools capable of treating molecular systems with
unprecedented accuracy . The software developments produced during the PhD will be released as open-source contributions within
Quantum Package and will benefit a broad international community in theoretical chemistry and molecular physics.

Your Work Environment

The Laboratory of Quantum Chemistry and Physics (LCPQ) UMR5626 in Toulouse (Paul Sabatier University) is part of the IRSAMC Institute (physics) and is located on the Paul Sabatier University campus. The LCPQ brings together more than 20 permanent researchers working in various fields of computational and theoretical chemistry.

Constraints and risks

N/A

Compensation and benefits

Compensation

2300 € gross monthly

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

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