Quantum Monte Carlo for molecules. Annual summary report, January 1-December 31, 1985, Annual summary report, 1 January-31 December 1985

Technical Report · Fri Nov 01 04:00:00 EST 1985

OSTI ID:6097383

Lester, W A; Reynolds, P J

Of particular interest to molecular physics are the quantum-mechanical Monte Carlo (or QMC) methods. What we mean by QMC is a Monte Carlo procedure for solving the Schroedinger equation statistically by the simulation of an appropriate random process. The formal similarity of the Schroedinger equation with a diffusion equation allows one to calculate quantum-mechanical expectation values as Monte Carlo averages over an ensemble of random walks. The method is procedurally quite simple. As a result, QMC provides an attractive alternative to the conventional variational and perturbation-theoretic techniques used in physics and chemistry. Progress in the report year on the evaluation of (1) molecular properties, (2) energy derivatives with respect to coordinates, and (3) excited states with the same symmetry as the ground state is described.

• Research Organization: California Univ., Berkeley (USA). Lawrence Berkeley Lab.
• OSTI ID: 6097383
• Report Number(s): AD-A-161091/4/XAB
• Country of Publication: United States
• Language: English

Related Subjects

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Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
DIFFERENTIAL EQUATIONS
ENERGY-LEVEL TRANSITIONS
EQUATIONS
EXCITATION
FUNCTIONS
MECHANICS
MOLECULES
MONTE CARLO METHOD
PARTIAL DIFFERENTIAL EQUATIONS
QUANTUM MECHANICS
SCHROEDINGER EQUATION
WAVE EQUATIONS
WAVE FUNCTIONS