Quantum Monte Carlo for molecules. Annual summary report, January 1-December 31, 1985, Annual summary report, 1 January-31 December 1985
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
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Related Subjects
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
MOLECULES
SCHROEDINGER EQUATION
MONTE CARLO METHOD
QUANTUM MECHANICS
EXCITATION
WAVE FUNCTIONS
DIFFERENTIAL EQUATIONS
ENERGY-LEVEL TRANSITIONS
EQUATIONS
FUNCTIONS
MECHANICS
PARTIAL DIFFERENTIAL EQUATIONS
WAVE EQUATIONS
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