Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation.
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.
Németh
Károly
K
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. Nemeth@ANL.Gov
Challacombe
Matt
M