Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation

Károly Németh; Matt Challacombe

doi:10.1063/1.2121569

Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation

J Chem Phys. 2005 Nov 15;123(19):194112. doi: 10.1063/1.2121569.

Authors

Károly Németh¹, Matt Challacombe

Affiliation

¹ Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. Nemeth@ANL.Gov

PMID: 16321081
DOI: 10.1063/1.2121569

Abstract

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Nemeth 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 Gamma-point RPBE/STO-3G level of theory.