期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 192, 期 -, 页码 60-69出版社
ELSEVIER
DOI: 10.1016/j.cpc.2015.02.021
关键词
Density-functional theory; Exact exchange; Hartree-Fock approximation; Hybrid functionals; Numeric atomic orbitals; All-electron; Linear scaling
资金
- Cluster of Excellence Unifying Concepts in Catalysis (Deutsche Forschungsgemeinschaft) [EXC 314]
- Alexander von Humboldt Foundation
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. (C) 2015 Elsevier B.V. All rights reserved.
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