Periodic boundary conditions inab initiocalculations. II. Brillouin-zone sampling for aperiodic systems

• DOI: 10.1103/physrevb.53.15513
• Publication Date: 2002-07-26T20:21:33Z
• Authors: G. Makov; R. Shah; M. C. Payne
• Keywords: Aperiodic graph; Brillouin zone; Periodic boundary conditions

Brillouin-zone sampling in total-energy calculations of aperiodic systems using periodic boundary conditions is considered. Although the energies converge to exact result limit large supercells for any k-point scheme, they do not at same rate. In particular, it shown that use a single point origin reciprocal space especially inefficient. A scheme proposed, which computationally efficient and its efficacy relative other common approaches demonstrated.