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Efficient Computation of the Hartree–Fock Exchange in Real-Space with Projection Operators
journal contribution
posted on 2016-07-07, 00:00 authored by Nicholas
M. Boffi, Manish Jain, Amir NatanWe describe an efficient projection-based
real-space implementation
of the nonlocal single-determinant exchange operator. Through a matrix
representation of the projected operator, we show that this scheme
works equally well for both occupied and virtual states. Our scheme
reaches a speedup of 2 orders of magnitude and has no significant
loss of accuracy compared to an implementation of the full nonlocal
single-determinant exchange operator. We find excellent agreement
upon comparing Hartree–Fock eigenvalues, dipoles, and polarizabilities
of selected molecules calculated using our method to values in the
literature. To illustrate the efficiency of this scheme we perform
calculations on systems with up to 240 carbon atoms.