dorsal/arxiv
View SchemaMonte Carlo methods: Application to hydrogen gas and hard spheres
| Authors | Mark Dewing |
|---|---|
| Categories | |
| ArXiv ID | physics/0012030 |
| URL | https://arxiv.org/abs/physics/0012030 |
Abstract
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several densities. Variational Monte Carlo (VMC) requires optimizing a parameterized wave function to find the minimum energy. We examine several techniques for optimizing VMC wave functions, focusing on the ability to optimize parameters appearing in the Slater determinant. The kinds of problems that can be simulated with Monte Carlo methods are expanded through the development of new algorithms for combining a QMC simulation of the electrons with a classical Monte Carlo simulation for the nuclei, which we call Coupled Electronic-Ionic Monte Carlo (CEIMC). The new CEIMC method is applied to a system of molecular hydrogen at temperatures ranging from 2800K to 4500K and densities from 0.25 to 0.46 g/cm**3. The challenges in constructing an efficient CEIMC simulation center mostly around the noisy results generated from the QMC computations of the electronic energy. The penalty method is a modification of the Metropolis method that can tolerate noise. An improved correlated sampling method, the two-sided energy difference method, is also presented as a method for reducing the noise.
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"abstract": "Quantum Monte Carlo (QMC) methods can very accurately compute ground state\nproperties of quantum systems. We applied these methods to a system of boson\nhard spheres to get exact, infinite system size results for the ground state at\nseveral densities.\n Variational Monte Carlo (VMC) requires optimizing a parameterized wave\nfunction to find the minimum energy. We examine several techniques for\noptimizing VMC wave functions, focusing on the ability to optimize parameters\nappearing in the Slater determinant.\n The kinds of problems that can be simulated with Monte Carlo methods are\nexpanded through the development of new algorithms for combining a QMC\nsimulation of the electrons with a classical Monte Carlo simulation for the\nnuclei, which we call Coupled Electronic-Ionic Monte Carlo (CEIMC). The new\nCEIMC method is applied to a system of molecular hydrogen at temperatures\nranging from 2800K to 4500K and densities from 0.25 to 0.46 g/cm**3.\n The challenges in constructing an efficient CEIMC simulation center mostly\naround the noisy results generated from the QMC computations of the electronic\nenergy. The penalty method is a modification of the Metropolis method that can\ntolerate noise. An improved correlated sampling method, the two-sided energy\ndifference method, is also presented as a method for reducing the noise.",
"arxiv_id": "physics/0012030",
"authors": [
"Mark Dewing"
],
"categories": [
"physics.comp-ph",
"physics.chem-ph"
],
"title": "Monte Carlo methods: Application to hydrogen gas and hard spheres",
"url": "https://arxiv.org/abs/physics/0012030"
},
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