Application of the Quantum Variational Monte Carlo method with explicit correlation function in the calculation of ionization energies of the N2 molecule.

Vol 2, 2023 - 163182
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Abstract

emprego do monte carlo quantico no calculo de energias de ionização
emprego de funções de correlação explicita, otimizadas via simplex
cálculo das energias de ionização dos orbitais do N2, usando as bases de Slater dupla zeta e limite hartree-Fock
resultados próximos dos experimentais encontrados na literatura

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Institutions
  • 1 Universidade Estadual de Campinas
Track
  • Electronic Structure
Keywords
Ionization; Energy; Quantum Monte Carlo; Correlation