Literature DB >> 19655845

Quantum Monte Carlo ground state energies for the atoms Li through Ar.

E Buendía1, F J Gálvez, P Maldonado, A Sarsa.   

Abstract

All-electron quantum Monte Carlo energies are reported for the ground state of the atoms Li to Ar. The present work is mainly focused on the atoms Na to Ar as well as in those that have a stronger multiconfiguration nature, i.e., Be, B, and C and Mg, Al, and Si. Explicitly correlated wave functions with a single configuration model function times a Jastrow factor are employed for all of the atoms studied. The accuracy obtained for the atoms Na to Ar is similar to that reached for the atoms Li to Ne. In addition, a restricted multiconfiguration expansion has been employed for the atoms Be, B, and C and Mg, Al, and Si obtaining accurate results. Near degeneracy and the effect of other configurations are systematically analyzed for these systems, at both variational and diffusion Monte Carlo levels.

Entities:  

Year:  2009        PMID: 19655845     DOI: 10.1063/1.3187526

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies.

Authors:  Rogério Custodio; Guilherme de Souza Tavares de Morais; Maurício Gustavo Rodrigues
Journal:  J Mol Model       Date:  2018-07-02       Impact factor: 1.810

2.  Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules.

Authors:  Jorge Alfonso Charry Martinez; Matteo Barborini; Alexandre Tkatchenko
Journal:  J Chem Theory Comput       Date:  2022-03-25       Impact factor: 6.006

  2 in total

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