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Optimisation of the Hartree-Fock wave function based on the Riemannian Geometry of the Grassmannian

Grant number: 20/04891-0
Support Opportunities:Scholarships in Brazil - Master
Start date: September 01, 2020
End date: November 30, 2022
Field of knowledge:Physical Sciences and Mathematics - Mathematics - Applied Mathematics
Principal Investigator:Yuri Alexandre Aoto
Grantee:Caio Oliveira da Silva
Host Institution: Centro de Matemática, Computação e Cognição (CMCC). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
Associated research grant:17/21199-0 - The differentiable manifolds of the electronic structure theory, AP.JP

Abstract

In this project a new procedure for the optimisation of the Hartree-Fock wave function, that is of central importance in electronic structure theory, will be developed and implemented. This procedure is based on the Riemannian geometry of the Grassmannian, that is the manifold associated to the Hartree-Fock method. Besides its implementation, the relation among this new procedure and optimisation methods already used for the Hartree-Fock method will be studied. (AU)

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