Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP

Valerio Vitale; Jacek Dziedzic; Simon Dubois; Hans Fangohr; Chris-Kriton Skylaris

doi:10.1021/acs.jctc.5b00391

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP

Abstract

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD 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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Authors (5)

Valerio Vitale
- University of Southampton School of Chemistry
Jacek Dziedzic dr hab. inż.
Simon Dubois
- Universite Catholique de Louvain Institut de la Materie Condensee
Hans Fangohr
- University of Southampton Engineering and the Environment
Chris-Kriton Skylaris
- University of Southampton School of Chemistry

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: Journal of Chemical Theory and Computation no. 11, edition 7, pages 3321 - 3332,
ISSN: 1549-9618
Language:: English
Publication year:: 2015
Bibliographic description:: Vitale V., Dziedzic J., Dubois S., Fangohr H., Skylaris C.: Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP// Journal of Chemical Theory and Computation. -Vol. 11, iss. 7 (2015), s.3321-3332
DOI:: Digital Object Identifier (open in new tab) 10.1021/acs.jctc.5b00391
Verified by:: Gdańsk University of Technology