Quantum chemistry by random walk: Higher accuracy

Journal Article · Wed Oct 15 04:00:00 EDT 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.440575· OSTI ID:5002453

Anderson, J B

The random walk method of solving the Schroedinger equation is extended to allow the calculation of eigenvalues of atomic and molecular systems with higher accuracy. The combination of direct calculation of the difference delta between a true wave function psi and a trial wave function psi/sub o/ with importance sampling greatly reduces systematic and statistical error. The method is illustrated with calculations for ground-state hydrogen and helium atoms using trial wave functions from variational calculations. The energies obtained are 20 to 100 times more accurate than those of the corresponding variational calculations.

• Research Organization: Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802
• OSTI ID: 5002453
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 73:8; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
DIFFERENTIAL EQUATIONS
EIGENVALUES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EQUATIONS
FLUIDS
FUNCTIONS
GASES
GROUND STATES
HELIUM
HYDROGEN
NONMETALS
RARE GASES
SCHROEDINGER EQUATION
WAVE EQUATIONS
WAVE FUNCTIONS