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Characterisation of the Slater determinant closest to a correlated wave function

Grant number: 20/10802-0
Support type:Scholarships in Brazil - Master
Effective date (Start): December 01, 2020
Effective date (End): February 28, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Yuri Alexandre Aoto
Grantee:Guilherme Barbosa de Morais
Home 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 the Slater determinant that minimises the distance to a correlated wave function will be studied by using computational techniques. This determinant is a potential indicator of the quality of the Hartree-Fock method, and it can be used as a guide to determine which electronic structure method is the most appropriate for a given problem in computational chemistry. This study will consider several molecular electronic systems and methods of electronic structure, and the results should indicate if, and how, this approach can be used in electronic structure theory. (AU)