Lower bound on the ground-state energies of atoms and molecules by variational quantum Monte Carlo methods

Journal Article · Wed Nov 15 04:00:00 EST 1989 · Physical Review (Section) A: General Physics; (USA)

DOI:https://doi.org/10.1103/PhysRevA.40.6077· OSTI ID:5219308

Pratt, L R ^[1]

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1. Chemical and Laser Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US)

It is pointed out that the rms fluctuation of the local energy encountered in variational Monte Carlo calculations, together with the expected energy, can be used to produce a nontrivial lower bound on the ground-state energies of atoms and molecules. This lower bound has the desirable properties of general accessibility (via Monte Carlo calculations) and linear sensitivity to deviations of the trial wave function from the exact wave function. These qualities of accessibility and sensitivity are demonstrated with numerical data obtained from recent Monte Carlo calculations on the helium atom and the hydride ion.

• OSTI ID: 5219308
• Journal Information: Physical Review (Section) A: General Physics; (USA), Journal Name: Physical Review (Section) A: General Physics; (USA) Vol. 40:10; ISSN PLRAA; ISSN 0556-2791
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
ELEMENTS
ENERGY LEVELS
FLUIDS
GASES
GROUND STATES
HELIUM
LIMITING VALUES
MOLECULES
MONTE CARLO METHOD
NONMETALS
RARE GASES
VARIATIONAL METHODS