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Efficient Computation of the Hartree-Fock Exchange in Real-Space with Projection Operators

Boffi, Nicholas M and Jain, Manish and Natan, Amir (2016) Efficient Computation of the Hartree-Fock Exchange in Real-Space with Projection Operators. In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (8). pp. 3614-3622.

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Official URL: http://dx.doi.org/10.1021/acs.jctc.6b00376


We 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.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 28 Oct 2016 06:54
Last Modified: 28 Oct 2016 06:54
URI: http://eprints.iisc.ac.in/id/eprint/55027

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