Construction and modeling of potential energy surfaces

• Grant number: 20/02457-1
• Support Opportunities: Scholarships in Brazil - Master
• Start date: September 01, 2020
• End date: November 30, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Yuri Alexandre Aoto
• Grantee: Tatyara Monteiro 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

Potential energy surfaces (PES) for the chemical reactions between halogen atoms and water or methane will be build, based on results obtained with the multireference coupled-cluster method (MRCC). Because these electronic structure calculations are computationally expensive, the energy of only few points in the space of nuclear configurations can be calculated. Thus, strategies will be developed to reshape PESs already described in the literature, that have the correct global topology, so that they are adapted to the results obtained with the method MRCC. (AU)