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Many-electron correlated exponential wavefunctions. A quantum Monte Carlo application to H2 and He2+

✍ Scribed by Dario Bressanini; Massimo Mella; Gabriele Morosi

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 454 KB
Volume: 240
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00561-h

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✦ Synopsis

We propose to expand the solution of the Schriidinger equation for an atomic or molecular system as a linear combination of many-electron explicitly correlated exponentials. A series of trial wavefunctions has been optimized, minimizing the variance of the local energy for H, and He: in their ground state at the equilibrium distance, and their variational energy has been computed using the variational Monte Carlo method. The He: wavefunctions have been used in a series of fixed node diffusion Monte Carlo simulations, showing that, using a small number of terms, one can obtain a good estimate of the exact energy.

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