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J Chem Phys. 2008 Mar 21;128(11):114106. doi: 10.1063/1.2890722.

Electron-nucleus cusp correction and forces in quantum Monte Carlo.

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  • 1Department of Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia. manolo.per@rmit.edu.au

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.

PMID:
18361553
[PubMed]
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