dorsal/arxiv
View SchemaDetermination of the chemical potential using energy-biased sampling
| Authors | R. Delgado-Buscalioni, G. De Fabritiis, P. V. Coveney |
|---|---|
| Categories | |
| ArXiv ID | physics/0506152 |
| URL | https://arxiv.org/abs/physics/0506152 |
| DOI | 10.1063/1.2000244 |
Abstract
An energy-biased method to evaluate ensemble averages requiring test-particle insertion is presented. The method is based on biasing the sampling within the subdomains of the test-particle configurational space with energies smaller than a given value freely assigned. These energy-wells are located via unbiased random insertion over the whole configurational space and are sampled using the so called Hit&Run algorithm, which uniformly samples compact regions of any shape immersed in a space of arbitrary dimensions. Because the bias is defined in terms of the energy landscape it can be exactly corrected to obtain the unbiased distribution. The test-particle energy distribution is then combined with the Bennett relation for the evaluation of the chemical potential. We apply this protocol to a system with relatively small probability of low-energy test-particle insertion, liquid argon at high density and low temperature, and show that the energy-biased Bennett method is around five times more efficient than the standard Bennett method. A similar performance gain is observed in the reconstruction of the energy distribution.
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"abstract": "An energy-biased method to evaluate ensemble averages requiring test-particle\ninsertion is presented. The method is based on biasing the sampling within the\nsubdomains of the test-particle configurational space with energies smaller\nthan a given value freely assigned. These energy-wells are located via unbiased\nrandom insertion over the whole configurational space and are sampled using the\nso called Hit\u0026Run algorithm, which uniformly samples compact regions of any\nshape immersed in a space of arbitrary dimensions. Because the bias is defined\nin terms of the energy landscape it can be exactly corrected to obtain the\nunbiased distribution. The test-particle energy distribution is then combined\nwith the Bennett relation for the evaluation of the chemical potential. We\napply this protocol to a system with relatively small probability of low-energy\ntest-particle insertion, liquid argon at high density and low temperature, and\nshow that the energy-biased Bennett method is around five times more efficient\nthan the standard Bennett method. A similar performance gain is observed in the\nreconstruction of the energy distribution.",
"arxiv_id": "physics/0506152",
"authors": [
"R. Delgado-Buscalioni",
"G. De Fabritiis",
"P. V. Coveney"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.2000244",
"title": "Determination of the chemical potential using energy-biased sampling",
"url": "https://arxiv.org/abs/physics/0506152"
},
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