dorsal/arxiv
View SchemaGeometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation
| Authors | Karoly Nemeth, Matt Challacombe |
|---|---|
| Categories | |
| ArXiv ID | physics/0508062 |
| URL | https://arxiv.org/abs/physics/0508062 |
| DOI | 10.1063/1.2121569 |
Abstract
The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. N\'emeth and M. Challacombe, J. Chem. Phys. {\bf 121}, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexagonal boron-nitride, a (10,0) carbon-nanotube, hexagonal ice, quartz and sulfur at the $\Gamma$-point RPBE/STO-3G level of theory.
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"abstract": "The quasi-independent curvilinear coordinate approximation (QUICCA) method\n[K. N\\\u0027emeth and M. Challacombe, J. Chem. Phys. {\\bf 121}, 2877, (2004)] is\nextended to the optimization of crystal structures. We demonstrate that QUICCA\nis valid under periodic boundary conditions, enabling simultaneous relaxation\nof the lattice and atomic coordinates, as illustrated by tight optimization of\npolyethylene, hexagonal boron-nitride, a (10,0) carbon-nanotube, hexagonal ice,\nquartz and sulfur at the $\\Gamma$-point RPBE/STO-3G level of theory.",
"arxiv_id": "physics/0508062",
"authors": [
"Karoly Nemeth",
"Matt Challacombe"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.2121569",
"title": "Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation",
"url": "https://arxiv.org/abs/physics/0508062"
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