Antisymmetry in the quantum Monte Carlo method with the A-function technique: H2 b 3Σu+, H2 c 3Πu, He 1 3S
- 1 May 1993
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 98 (9) , 7204-7209
- https://doi.org/10.1063/1.464712
Abstract
The diffusion Monte Carlo method for the solution of the Schrödinger equation for atomic and molecular systems is extended to incorporate the antisymmetry constraint. The sign problem is treated constraining the diffusion process of signed walkers within the fluctuating nodes of a function A, defined as sum of Gaussians centered on the psips. The function A is able to build up the full nodal surface in the 3N dimensional space. The algorithm is shown to scale as Nα3+Nβ3 where Nα and Nβ are the number of α and β electrons. Results are given for the b 3Σu+ and c 3Πu states of H2 and the 1 3S state of He.Keywords
This publication has 21 references indexed in Scilit:
- Exact Monte Carlo calculation for few-electron systemsPhysical Review Letters, 1991
- Quantum chemistry by random walk: Exact treatment of many-electron systemsThe Journal of Chemical Physics, 1991
- Antisymmetry in the quantum Monte Carlo method without a trial functionChemical Physics Letters, 1991
- Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman–Kac formula. I. FormalismThe Journal of Chemical Physics, 1988
- Eliminating the minus sign in Monte Carlo simulations of fermionsPhysical Review A, 1986
- Quantum simulation of systems with nodal surfacesMolecular Physics, 1986
- Mirror potentials and the fermion problemPhysical Review C, 1985
- Green’s function Monte Carlo for few fermion problemsThe Journal of Chemical Physics, 1982
- Quantum chemistry by random walk. H 2P, H+3 D3h 1A′1, H2 3Σ+u, H4 1Σ+g, Be 1SThe Journal of Chemical Physics, 1976
- Nodal hypersurfaces and Anderson’s random-walk simulation of the Schrödinger equationThe Journal of Chemical Physics, 1976