The solution of the Schrödinger equation in imaginary time by Green’s function Monte Carlo. The rigorous sampling of the attractive Coulomb singularity
- 1 November 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (9) , 4668-4672
- https://doi.org/10.1063/1.449038
Abstract
We present a new Green’s function Monte Carlo method for solving for the ground state of the Schrödinger equation. Unlike the commonly used short time approximation this method has no time step error. We formulate the method so that the attractive Coulomb singularities are isolated and can be accurately sampled. The algorithm is used to obtain the ground state energies of the following atomic systems: H, He and the helium-like ions of Be, N, and O. The results compare favorably with the experimental ground state energies.Keywords
This publication has 10 references indexed in Scilit:
- The simulation of quantum systems with random walks: A new algorithm for charged systemsJournal of Computational Physics, 1983
- Fixed-node quantum Monte Carlo for moleculesa) b)The Journal of Chemical Physics, 1982
- A new look at correlation energy in atomic and molecular systems. II. The application of the Green’s function Monte Carlo method to LiHThe Journal of Chemical Physics, 1982
- Quantum chemistry by random walk: Importance sampling for H+3The Journal of Chemical Physics, 1981
- 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
- A random-walk simulation of the Schrödinger equation: H+3The Journal of Chemical Physics, 1975
- Helium at zero temperature with hard-sphere and other forcesPhysical Review A, 1974
- Stochastic wave function for atomic heliumJournal of Computational Physics, 1966
- Logarithmic Terms in the Wave Functions of the Ground State of Two-Electron AtomsPhysical Review B, 1966
- Effect on the Energy of Increased Flexibility in the Separable Factor of Hylleraas-Type Atomic Wave Functions fromto O VIIPhysical Review B, 1958