Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation
Karoly Nemeth, Matt Challacombe
Abstract
The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Németh and M. Challacombe, J. Chem. Phys. 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 Γ-point RPBE/STO-3G level of theory.
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