dorsal/arxiv
View SchemaRobust wave function optimization procedures in quantum Monte Carlo methods
| Authors | Dario Bressanini, Gabriele Morosi, Massimo Mella |
|---|---|
| Categories | |
| ArXiv ID | physics/0110003 |
| URL | https://arxiv.org/abs/physics/0110003 |
| DOI | 10.1063/1.1455618 |
Abstract
The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect the origin of the problem of convergence that is often encountered in practice and propose an alternative procedure for optimization of trial wave functions in quantum Monte Carlo. We successfully test this proposal by optimizing a trial wave function for the Helium trimer.
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"abstract": "The energy variance optimization algorithm over a fixed ensemble of\nconfigurations in variational Monte Carlo is formally identical to a problem of\nfitting data: we reexamine it from a statistical maximum-likelihood point of\nview. We detect the origin of the problem of convergence that is often\nencountered in practice and propose an alternative procedure for optimization\nof trial wave functions in quantum Monte Carlo. We successfully test this\nproposal by optimizing a trial wave function for the Helium trimer.",
"arxiv_id": "physics/0110003",
"authors": [
"Dario Bressanini",
"Gabriele Morosi",
"Massimo Mella"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1063/1.1455618",
"title": "Robust wave function optimization procedures in quantum Monte Carlo methods",
"url": "https://arxiv.org/abs/physics/0110003"
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