ISSN:
0020-7608

Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics

Source:
Wiley InterScience Backfile Collection 1832-2000

Topics:
Chemistry and Pharmacology

Notes:
The sampling of the exact solution of the Schrödinger equation by quantum Monte Carlo methods allows one to solve the problem of the optimization of linear and nonlinear parameters of a trial wave function by minimization of the distance to the exact wave function in Hilbert space even for those systems whose exact wave function is unknown. The overlap integrals between the basis functions and the exact wave function can be easily estimated within the quantum Monte Carlo formalism. Several observables of the helium atom ground state, computed both within the orbital approximation and by an explicitly correlated basis set, evidence the overall goodness of the wave function optimized according to this criterion. © 1996 John Wiley & Sons, Inc.

Additional Material:
3 Tab.

Type of Medium:
Electronic Resource

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