Jastrow correlation factor for atoms, molecules, and solids
2004; American Physical Society; Volume: 70; Issue: 23 Linguagem: Inglês
10.1103/physrevb.70.235119
ISSN1550-235X
AutoresN. D. Drummond, M. D. Towler, R. J. Needs,
Tópico(s)Theoretical and Computational Physics
ResumoA 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.
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