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arXiv · 1012.0709

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

P. Seth·P. López Ríos·R. J. Needs
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Abstract

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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P. Seth, P. López Ríos, R. J. Needs. 2010-12-03. Quantum Monte Carlo study of the first-row atoms and ions. https://doi.org/10.1063/1.3554625

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