A scalable and accurate algorithm for the computation of Hartree-Fock exchange

作者：Duchemin Ivan; Gygi Francois^*

来源：Computer Physics Communications, 2010, 181(5): 855-860.

DOI：10.1016/j.cpc.2009.12.021

• Hartree-Fock
• Exchange energy
• Hybrid density functionals
• Density functional theory
• Parallel implementation

Hartree-Fock exchange and hybrid density functionals have recently attracted renewed interest in electronic structure theory for the description of periodic systems, overcoming some of the limitations of local and semi-local approximations of density-functional theory (OFT). However, their use in plane-wave calculations for extended systems remains limited by poor convergence behavior regarding Brillouin-zone sampling and by a high overall computational cost. We present a computational approach that achieves quadratic convergence of exchange integrals with respect to Brillouin zone discretization, while using a compact representation of the exchange operator during non-self-consistent iterations. The computational cost is mitigated by an efficient parallel implementation. The method is applied to computations of Hartree-Fock and hybrid OFT (PBE0) band structures and structural parameters for bulk silicon and diamond.

• 出版日期2010-5