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- Title
Electron-nucleus cusp correction and forces in quantum Monte Carlo.
- Authors
Per, Manolo C; Russo, Salvy P; Snook, Ian K
- Abstract
A simple method is presented which ensures the electron-nucleus cusp condition is satisfied by the Slater-Jastrow wavefunctions commonly employed in quantum Monte Carlo simulations. The method is applied in variational energy calculations of the neon atom and a selection of molecules using both Gaussian and Slater basis sets. In addition, we discuss the relationship between the electron-nucleus cusps and the variance of forces, and investigate the sensitivity of forces to the quality of the cusps for various diatomic molecules.
- Publication
The Journal of chemical physics, 2008, Vol 128, Issue 11, p114106
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.2890722