Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation

Details Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation

2005-08-10

arxiv.org/abs/physics/0508062v1

Physics

Chemical Physics

Submitted to Journal of Chemical Physics on 7/7/05

Scientific paper

10.1063/1.2121569

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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