Achieving chemical accuracy by quantum Monte Carlo

Conference · Mon Aug 01 00:00:00 EDT 1983

OSTI ID:5436202

Lester, Jr, W A; Reynolds, P J

In order to better understand the processes resulting in the release of chemical energy, one needs a computational technique of high accuracy. One alternative approach to the current quantum chemistry techniques for molecular studies which holds great promise is the quantum Monte Carlo (QMC) method. With very simple importance functions, we have obtained from 75 to 100% of the correlation energy of two to ten electron molecules (H/sub 2/, LiH, Li/sub 2/,H/sub 2/O). Results are presented for the ground-state energy of Li/sub 2/ at a few different nuclear separations.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5436202
• Report Number(s): LBL-16954; CONF-8308155-1; ON: DE84005175
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
657002* -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALKALI METAL COMPOUNDS
ALKALI METALS
DIFFERENTIAL EQUATIONS
ELEMENTS
ENERGY LEVELS
EQUATIONS
GROUND STATES
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
LITHIUM
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
MECHANICS
METALS
MONTE CARLO METHOD
NONMETALS
OXYGEN COMPOUNDS
PARTIAL DIFFERENTIAL EQUATIONS
QUANTUM MECHANICS
SCHROEDINGER EQUATION
WATER
WAVE EQUATIONS