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Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations
Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations
While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and solids, commonly used exchange-correlation density functionals provide a very incomplete description of dispersion interactions. One way to include such interactions is to augment the DFT energy expression by damped London energy expressions. Several variants of this have been developed for this task, which we discuss and compare in this paper.

We have implemented these schemes in the ONETEP program, which is capable of DFT calculations with computational cost that increases linearly with the number of atoms. We have optimized all the parameters involved in our implementation of the dispersion correction, with the aim of simulating biomolecular systems. Our tests show that in cases where dispersion interactions are important this approach produces binding energies and molecular structures of a quality comparable with high-level wavefunction-based approaches.

dispersion interactions, linear-scaling density functional theory (DFT), ONETEP, biomolecular simulations
1364-5021
669-683
Hill, Quintin
1668c102-a1a9-4c2a-b871-8f290cb60276
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Hill, Quintin
1668c102-a1a9-4c2a-b871-8f290cb60276
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Hill, Quintin and Skylaris, Chris-Kriton (2008) Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations. Proceedings of the Royal Society A, 465 (2103), 669-683. (doi:10.1098/rspa.2008.0398).

Record type: Article

Abstract

While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and solids, commonly used exchange-correlation density functionals provide a very incomplete description of dispersion interactions. One way to include such interactions is to augment the DFT energy expression by damped London energy expressions. Several variants of this have been developed for this task, which we discuss and compare in this paper.

We have implemented these schemes in the ONETEP program, which is capable of DFT calculations with computational cost that increases linearly with the number of atoms. We have optimized all the parameters involved in our implementation of the dispersion correction, with the aim of simulating biomolecular systems. Our tests show that in cases where dispersion interactions are important this approach produces binding energies and molecular structures of a quality comparable with high-level wavefunction-based approaches.

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More information

Published date: November 2008
Keywords: dispersion interactions, linear-scaling density functional theory (DFT), ONETEP, biomolecular simulations
Organisations: Chemistry

Identifiers

Local EPrints ID: 149273
URI: http://eprints.soton.ac.uk/id/eprint/149273
ISSN: 1364-5021
PURE UUID: 13e47068-d43c-43a1-bfce-392a83c3ba05
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 09 Jul 2010 11:00
Last modified: 17 Dec 2019 01:45

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