dorsal/arxiv
View SchemaMetric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations
| Authors | E. Hernandez |
|---|---|
| Categories | |
| ArXiv ID | physics/0109050 |
| URL | https://arxiv.org/abs/physics/0109050 |
| DOI | 10.1063/1.1416867 |
| Journal | J. Chem. Phys. Vol. 115, 10282 (2001) |
Abstract
An extended Hamiltonian approach to conduct isothermal-isobaric molecular dynamics simulations with full cell flexibility is presented. The components of the metric tensor are used as the fictitious degrees of freedom for the cell, thus avoiding the problem of spurious cell rotations and artificial symmetry breaking effects present in the original Parrinello-Rahman scheme. This is complemented by the Nose-Poincare approach for isothermal sampling. The combination of these two approaches leads to equations of motion that are Hamiltonian in structure, and which can therefore be solved numerically using recently developed powerful symplectic integrators. One such integrator, the generalised leap-frog, is employed to provide a numerical algorithm for integrating the isothermal-isobaric equations of motion obtained.
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"abstract": "An extended Hamiltonian approach to conduct isothermal-isobaric molecular\ndynamics simulations with full cell flexibility is presented. The components of\nthe metric tensor are used as the fictitious degrees of freedom for the cell,\nthus avoiding the problem of spurious cell rotations and artificial symmetry\nbreaking effects present in the original Parrinello-Rahman scheme. This is\ncomplemented by the Nose-Poincare approach for isothermal sampling. The\ncombination of these two approaches leads to equations of motion that are\nHamiltonian in structure, and which can therefore be solved numerically using\nrecently developed powerful symplectic integrators. One such integrator, the\ngeneralised leap-frog, is employed to provide a numerical algorithm for\nintegrating the isothermal-isobaric equations of motion obtained.",
"arxiv_id": "physics/0109050",
"authors": [
"E. Hernandez"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci",
"physics.comp-ph"
],
"doi": "10.1063/1.1416867",
"journal_ref": "J. Chem. Phys. Vol. 115, 10282 (2001)",
"title": "Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations",
"url": "https://arxiv.org/abs/physics/0109050"
},
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