dorsal/arxiv
View SchemaA variance-minimization scheme for optimizing Jastrow factors
| Authors | N. D. Drummond, R. J. Needs |
|---|---|
| Categories | |
| ArXiv ID | physics/0505072 |
| URL | https://arxiv.org/abs/physics/0505072 |
| DOI | 10.1103/PhysRevB.72.085124 |
| Journal | Phys. Rev. B 72, 085124 (2005). |
Abstract
We describe a new scheme for optimizing many-electron trial wave functions by minimizing the unreweighted variance of the energy using stochastic integration and correlated-sampling techniques. The scheme is restricted to parameters that are linear in the exponent of a Jastrow correlation factor, which are the most important parameters in the wave functions we use. The scheme is highly efficient and allows us to investigate the parameter space more closely than has been possible before. We search for multiple minima of the variance in the parameter space and compare the wave functions obtained using reweighted and unreweighted variance minimization.
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"abstract": "We describe a new scheme for optimizing many-electron trial wave functions by\nminimizing the unreweighted variance of the energy using stochastic integration\nand correlated-sampling techniques. The scheme is restricted to parameters that\nare linear in the exponent of a Jastrow correlation factor, which are the most\nimportant parameters in the wave functions we use. The scheme is highly\nefficient and allows us to investigate the parameter space more closely than\nhas been possible before. We search for multiple minima of the variance in the\nparameter space and compare the wave functions obtained using reweighted and\nunreweighted variance minimization.",
"arxiv_id": "physics/0505072",
"authors": [
"N. D. Drummond",
"R. J. Needs"
],
"categories": [
"physics.comp-ph"
],
"doi": "10.1103/PhysRevB.72.085124",
"journal_ref": "Phys. Rev. B 72, 085124 (2005).",
"title": "A variance-minimization scheme for optimizing Jastrow factors",
"url": "https://arxiv.org/abs/physics/0505072"
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