Jastrow correlation factor for atoms, molecules, and solids

Drummond, Neil and Towler, M. D. and Needs, R. J. (2004) Jastrow correlation factor for atoms, molecules, and solids. Physical review B, 70 (23): 235119. ISSN 1550-235X

Preview

PDF
e235119.pdf - Published Version
Download (115kB)

Abstract

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy.