A NONADIABATIC QUANTUM MECHANICAL MONTE CARLO METHOD

A. M. Mazzone ()
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A. M. Mazzone: C. N. R. LAMEL, via Gobetti 101, Bologna, 40129, Italy

International Journal of Modern Physics C (IJMPC), 2002, vol. 13, issue 07, 909-915

Abstract: The problem addressed by this study is an efficient solution of the multi-particle time-dependent Schrödinger equation to be used under nonadiabatic conditions. To this purpose a solution combining classical dynamics for the nuclei and a quantum mechanical Monte Carlo method for the electrons is suggested as a practically feasible approach. As a show-case example, the method is applied to the evaluation of the ground state of H, He, H2and H3whose energy and structure is also obtained from stationary Hartree–Fock calculations.

Keywords: Time-dependent Schrödinger equation; quantum Monte Carlo methods (search for similar items in EconPapers)
Date: 2002
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DOI: 10.1142/S0129183102004595

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