Characterisation of the Slater determinant closest to a correlated wave function

• Grant number: 20/10802-0
• Support Opportunities: Scholarships in Brazil - Master
• Start date: December 01, 2020
• End date: November 30, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Yuri Alexandre Aoto
• Grantee: Guilherme Barbosa de Morais
• 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 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)