Quantum Monte Carlo study of the first-row atoms and ions

Details Quantum Monte Carlo study of the first-row atoms and ions Quantum Monte Carlo study of the first-row atoms and ions

2010-12-03

arxiv.org/abs/1012.0709v4

J. Chem. Phys. 134, 084105 (2011)

Physics

Computational Physics

19 pages, 4 figures

Scientific paper

10.1063/1.3554625

Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at the Variational Monte Carlo (VMC) level and more than 99% of the correlation energy at the Diffusion Monte Carlo (DMC) level for both the atoms and ions. We obtain the first ionization potentials to chemical accuracy. We also report scalar relativistic corrections to the energies, mass-polarization terms, and one- and two-electron expectation values.

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