We introduce an efficient lattice regularization scheme for quantum Monte Carlo calculations of realistic electronic systems. The kinetic term is discretized by a finite difference Laplacian with two mesh sizes, a and a', chosen so that the electrons can diffuse in a configuration space which is in practice indistinguishable from the continuum, and the different length scales in the system can be efficiently taken in account. The regularized Hamiltonian goes to the continuous limit for a -> 0 and allows the inclusion of nonlocal potentials in a consistent variational scheme, substantially improving the accuracy upon previous nonvariational approaches.

Diffusion Monte Carlo method with lattice regularization / Casula, M; Filippi, C; Sorella, Sandro. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 95:10(2005), pp. 1-4. [10.1103/PhysRevLett.95.100201]

Diffusion Monte Carlo method with lattice regularization

Sorella, Sandro
2005-01-01

Abstract

We introduce an efficient lattice regularization scheme for quantum Monte Carlo calculations of realistic electronic systems. The kinetic term is discretized by a finite difference Laplacian with two mesh sizes, a and a', chosen so that the electrons can diffuse in a configuration space which is in practice indistinguishable from the continuum, and the different length scales in the system can be efficiently taken in account. The regularized Hamiltonian goes to the continuous limit for a -> 0 and allows the inclusion of nonlocal potentials in a consistent variational scheme, substantially improving the accuracy upon previous nonvariational approaches.
2005
95
10
1
4
100201
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.95.100201
Casula, M; Filippi, C; Sorella, Sandro
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16688
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