Year: 2011
Type: article
Abstract: 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3554625
Authors: P. Seth, P. López Ríos, R. J. Needs
Institution: University of Cambridge
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2018335652