Banca de DEFESA: EDUARDO CERQUEIRA RIBEIRO

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : EDUARDO CERQUEIRA RIBEIRO
DATA : 05/07/2019
HORA: 09:00
LOCAL: Instituto de Física da Universidade Federal da Bahia
TÍTULO:

OPTIMIZATION OF ATOMIC BASIS OF DOUBLE-ZETA TYPE FOR THE

PALAVRAS-CHAVES:

Double-zeta atomic basis set, HFGauss-GSA

PÁGINAS: 71
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
RESUMO:

In this work, we present a new Double Zeta (DZ) atomic basis set for the boron atom. This atomic basis set was obtained using the HFGauss-GSA algorithm, which is a direct minimization procedure of the Hartree-Fock functional. This algorithm is based on the Generalized Simulated Annealing method. This algorithm does not solve necessary condition equations nor does it use orbital occupation rules, guaranteeing, in principle, obtaining the absolute minimum of the electronic energy functional. The HFGauss-GSA algorithm considers as arguments of this functional the coecients and exponents of the Gaussian functions, that dene the functions of the atomic base, and the coecients of the LCAO expansion. We analyze the convergence characteristics of the HFGauss-GSA algorithm as a function of the parameters qV and qT , responsible for the behavior of the probability of visitation and "temperature"functions, respectively; and we realize that there is no ideal value for the pair (qV , qT ) that will ensure that the algorithm always converges. We performed HF calculations for the BH molecule with dierent spin multiplicities using the DZ atomic basis set presented here and the traditional DZ atomic basis set. With the obtained results, we constructed curves of the total energy versus the interatomic distance for this molecule. Calculations were also made to obtain multiple HF solutions for the BH system in order to analyze the possible changes introduced in the energy hypersurface. 

MEMBROS DA BANCA:
Interno - 1194645 - FREDERICO VASCONCELOS PRUDENTE
Externo à Instituição - KLEBER CARLOS MUNDIM - UnB
Presidente - 2484461 - MICAEL DIAS DE ANDRADE