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Anharmonic infrared spectroscopy through the Fourier transform of time correlation function formalism in ONETEP

Anharmonic infrared spectroscopy through the Fourier transform of time correlation function formalism in ONETEP
Anharmonic infrared spectroscopy through the Fourier transform of time correlation function formalism in ONETEP
Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the Onetep linear-scaling code. In addition, two methods for partitioning the dipole moment within the Onetep framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra
1549-9618
3321-3332
Vitale, Valerio
dc892a8a-70b3-4adf-9e30-f29eb1d1b965
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Dubois, Simon M.-M.
58dc15d9-086b-40fb-b9e3-d038518bdf8b
Fangohr, Hans
9b7cfab9-d5dc-45dc-947c-2eba5c81a160
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Vitale, Valerio
dc892a8a-70b3-4adf-9e30-f29eb1d1b965
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Dubois, Simon M.-M.
58dc15d9-086b-40fb-b9e3-d038518bdf8b
Fangohr, Hans
9b7cfab9-d5dc-45dc-947c-2eba5c81a160
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Vitale, Valerio, Dziedzic, Jacek, Dubois, Simon M.-M., Fangohr, Hans and Skylaris, Chris-Kriton (2015) Anharmonic infrared spectroscopy through the Fourier transform of time correlation function formalism in ONETEP. Journal of Chemical Theory and Computation, 11 (7), 3321-3332. (doi:10.1021/acs.jctc.5b00391).

Record type: Article

Abstract

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the Onetep linear-scaling code. In addition, two methods for partitioning the dipole moment within the Onetep framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra

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e-pub ahead of print date: 10 June 2015
Published date: 25 June 2015
Organisations: Chemistry, Computational Engineering & Design Group

Identifiers

Local EPrints ID: 381811
URI: https://eprints.soton.ac.uk/id/eprint/381811
ISSN: 1549-9618
PURE UUID: 5669d8ba-9a19-4082-8192-82cba3bfb5f8
ORCID for Jacek Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

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Date deposited: 16 Oct 2015 08:20
Last modified: 30 Nov 2018 01:33

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Contributors

Author: Valerio Vitale
Author: Jacek Dziedzic ORCID iD
Author: Simon M.-M. Dubois
Author: Hans Fangohr

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