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Linear-scaling implementation of exact exchange using localized numerical orbitals and contraction reduction integrals
Lionel A. Truflandier, Tsuyoshi Miyazaki, David R. Bowler
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which a…
O(N) methods in electronic structure calculations
D. R. Bowler, T. Miyazaki
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approach…
Van der Waals density functionals applied to solids
Jiří Klimeš, David R. Bowler, Angelos Michaelides
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional…