Banca de QUALIFICAÇÃO: GUILHERME BARBOSA DE MORAIS

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE : GUILHERME BARBOSA DE MORAIS
DATA : 16/08/2022
HORA: 14:00
LOCAL: Em modo remoto: https://conferenciaweb.rnp.br/webconf/yuri-27
TÍTULO:

ESTIMATING THE FCI ENERGY USING THE DISTANCE FROM THE COUPLED CLUSTER WAVE FUNCTION AND THE SLATER DETERMINANTS

PÁGINAS: 25
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

The choice of the method of electronic structure is very important for theoretical chemists and physicists, because through this choice it becomes possible to accomplish accurate computational calculations about some substances. However, there is a large amount of time that is spent defining which method to use and for which molecules. Therefore, the necessity arises to create a methodology (or a guide) to facilitate forthcoming research. One algorithm was recently developed to obtain the Slater determinant that will minimize the distance to a correlated wave function (ΨminD). The possible applications for this wave function are being studied and we will verify if the overlap integral of ΨminD with other wave functions can be used to predict the full-configuration interaction energy of an electronic system. The study was applied to four conformations of the H10 molecule that was recently proposed as a theoretical model system to study the variation between static and dynamic correlation.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 312.257.708-90 - YURI ALEXANDRE AOTO - NENHUMA
Membro Titular - Examinador(a) Externo à Instituição - ANTONIO GUSTAVO SAMPAIO DE OLIVEIRA FILHO - USP
Membro Titular - Examinador(a) Externo à Instituição - KLEBER CARLOS MUNDIM - UNB
Membro Suplente - Examinador(a) Interno ao Programa - 1764199 - RODRIGO MAGHDISSIAN CORDEIRO