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)