TY - JOUR

T1 - Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

AU - Levchenko, Sergey V.

AU - Ren, Xinguo

AU - Wieferink, Jürgen

AU - Johanni, Rainer

AU - Rinke, Patrick

AU - Blum, Volker

AU - Scheffler, Matthias

PY - 2015/7/1

Y1 - 2015/7/1

N2 - We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atom-centered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in real space, where the sparsity of the density matrix can be exploited for computational efficiency. Computational aspects, such as the rigorous avoidance of on-the-fly disk storage, and a load-balanced parallel implementation, are also discussed. We demonstrate linear scaling of our implementation with system size by calculating the electronic structure of a bulk semiconductor (GaAs) with up to 1,024 atoms per unit cell without compromising the accuracy.

AB - We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atom-centered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in real space, where the sparsity of the density matrix can be exploited for computational efficiency. Computational aspects, such as the rigorous avoidance of on-the-fly disk storage, and a load-balanced parallel implementation, are also discussed. We demonstrate linear scaling of our implementation with system size by calculating the electronic structure of a bulk semiconductor (GaAs) with up to 1,024 atoms per unit cell without compromising the accuracy.

KW - All-electron

KW - Density-functional theory

KW - Exact exchange

KW - Hartree-Fock approximation

KW - Hybrid functionals

KW - Linear scaling

KW - Numeric atomic orbitals

UR - http://www.scopus.com/inward/record.url?scp=84928067647&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2015.02.021

DO - 10.1016/j.cpc.2015.02.021

M3 - Article

AN - SCOPUS:84928067647

VL - 192

SP - 60

EP - 69

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

ER -