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

Abstrakt

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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Autorzy (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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Kategoria:: Publikacja w czasopiśmie
Typ:: artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:: Journal of Chemical Theory and Computation nr 11, wydanie 7, strony 3321 - 3332,
ISSN: 1549-9618
Język:: angielski
Rok wydania:: 2015
Opis bibliograficzny:: 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:: Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.jctc.5b00391
Weryfikacja:: Politechnika Gdańska