Details

Autor(en) / Beteiligte

• Seth, P.
• Ríos, P. López
• Needs, R. J.

Titel

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

Ist Teil von

• The Journal of chemical physics, 2011-02, Vol.134 (8), p.084105-084105-8

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2011

Link zum Volltext

Quelle

AIP Journals Complete

Beschreibungen/Notizen

• Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly positively charged ions are reported. Multideterminant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at the variational Monte Carlo level and more than 99% of the correlation energy at the diffusion Monte Carlo 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.