The problem of antisymmetry in the quantum Monte Carlo method is handled by a technique able to build up mobile nodal surfaces, self-adapting to the signed psip distribution. We define a function A as a sum of Gaussians, each one centered on a psip and with its own sign. This sum is extended to the psips obtained by antisymmetrization of those actually used in the random walk. The A function defines the nodal surfaces in the full (3N-1) -dimensional space and not only in the (3N—3)-dimensional subspace obtained by the antisymmetry definition. Calculations are presented for the 2P state of the hydrogen atom and for the triplet state of the hydrogen molecule.

Antisymmetry in the quantum Monte Carlo method without a trial function

BRESSANINI, DARIO;MOROSI, GABRIELE
1991-01-01

Abstract

The problem of antisymmetry in the quantum Monte Carlo method is handled by a technique able to build up mobile nodal surfaces, self-adapting to the signed psip distribution. We define a function A as a sum of Gaussians, each one centered on a psip and with its own sign. This sum is extended to the psips obtained by antisymmetrization of those actually used in the random walk. The A function defines the nodal surfaces in the full (3N-1) -dimensional space and not only in the (3N—3)-dimensional subspace obtained by the antisymmetry definition. Calculations are presented for the 2P state of the hydrogen atom and for the triplet state of the hydrogen molecule.
1991
R., Bianchi; Bressanini, Dario; P., Cremaschi; Morosi, Gabriele
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1736408
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