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Postdoc position: Multi-reference quantum Monte ... (No replies)
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Strong correlation effects play a central role in most of the recently discovered innovative functional materials.
For such systems, wave functions are inherently of multi-reference (MR) character, i.e. they require more than one electronic configuration to be accurately described. Consequently, the effective one-electron picture at the root of density-functional theory (DFT) naturally breaks down. Designing an accurate yet feasible MR approach is thus one of the grand challenges of computational condensed matter physics. Up to now, very little has been done in that direction.
The purpose of this project is to participate to the development and applications of an original method based on a selected CI approach for constructing the MR trial wave function[1] and a QMC approach based on an original algorithm[2] allowing to use (very) large multi-determinantal trial wave functions. This approach has been proven to be very efficient for molecular systems [3] and its extension to periodic solids has been very recently realized and implemented in Quantum Package[4] (https://github.com/LCPQ/quantum-package), a code developed in our group at the Universit Paul Sabatier in Toulouse. QMC simulations are performed with the open-source code QMCPACK[5] (http://qmcpack.org/), probably the most versatile and efficient QMC program for periodic solids. QMCPACK has demonstrated its high potential thanks to various recent applications on realistic solids involving hundreds of electrons.
Photoemission spectroscopy is a unique tool to investigate the low-energy electronic properties of strongly correlated materials. In this project, we shall develop an original strategy for getting access to spectral quantities. This will be achieved by combining Many-Body Perturbation Theory (MBPT) based on Green’s functions and quantum Monte Carlo (QMC). As a first application, the paramagnetic example of NiO will be considered, a strongly correlated material for which standard methods fail, in particular Density Functional Theory, the well-known reference approach of condensed matter.
This project is part of a collaborative effort between our team and the theoretical physics laboratory both located at the Paul Sabatier University in Toulouse, and the computational science division of the Argonne National Laboratory (Chicago, USA). The study will be realized at the Laboratoire de Chimie et Physique Quantiques (Toulouse). However, regular visits at Argonne National Laboratory, (USA) where QMCPACK is partly developed will be needed. The candidate should have a solid background in numerical simulations in the field of quantum chemistry or condensed matter physics.
This project is supported by the french national agency for research (ANR-18-CE30-0025-02), an international exchange program between CNRS and Argonne (PICS 08310), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481)
Interested applicants are encouraged to apply via email to Michel Caffarel: [email protected]
Please include a letter of motivation, a CV with a list of publications, and the contact information of two academic references.
The review of applications begins immediately.
Applications are accepted until the position is filled.
References
[1] M.Caffarel, T.Applencourt, E.Giner, and A. Scemama Recent Progress in Quantum Monte Carlo ACS Symposium Series, 1234 Chapter 2, 15–46 and arXiv:1607.06742v2 [physics.chem-ph] (2016).
[2] A.Scemama, T.Applencourt, E.Giner, and M.Caffarel J.Comput.Chem. 37, 1866 (2016).
[3] A.Scemama, Y. Garniron, M. Caffarel, P. F. Loos J. Chem. Theory Comput. 14 1395 (2018); M. Caffarel, T. Applencourt, E. Giner, and A. Scemama, J. Chem. Phys. 144, 151103 (2016); E. Giner, A. Scemama, and M. Caffarel, J. Chem. Phys. 142, 044115 (2015); T. Applencourt, E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 244110 (2014); E. Giner, A. Scemama, and M. Caffarel, Can. J. Chem. 91, 879 (2013).
[4]Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Fert, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Vril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs J. Chem. Theory Comput. 15, 6, 3591-3609 (2019) https://arxiv.org/abs/1902.08154
[5] “QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids”, Kim et al.,J. Phys.: Condens. Matter 30, 195901 (2018).