Autori
Mira, Antonietta
Bressanini, Dario
Morosi, Gabriele
Tarasco, Silvia

Titolo
Delayed rejection variational Monte Carlo
Periodico
Università degli Studi dell'Insubria. Dipartimento di Economia. Quaderni di ricerca
Anno: 2004 - Fascicolo: 2 - Pagina iniziale: 1 - Pagina finale: 22

A new acceleration algorithm to address the problem of multiple time scales in variational Monte Carlo simulations is presented. Core electrons usually require smaller time steps than valence electrons. After a first attempted move has been rejected, the delayed rejection algorithm attempts a second move with a smaller time step, so moves of both valence and core electrons can be accepted. Results on Be and Ne atoms as test cases are presented. Correlation time and both average accepted displacement and acceptance ratio as a function of the distance from the nucleus evidence the efficiency of the proposed algorithm in dealing with the multiple time scales problem.



Testo completo: http://eco.uninsubria.it/dipeco/quaderni/files/QF2004_2.pdf

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