Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PBN-AR
Instytucja
Wydział Fizyki Technicznej i Matematyki Stosowanej (Politechnika Gdańska)
Informacje podstawowe
Główny język publikacji
ENG
Czasopismo
Journal of Chemical Theory and Computation
ISSN
1549-9618
EISSN
Wydawca
DOI
URL
Rok publikacji
2015
Numer zeszytu
7
Strony od-do
3321-3332
Numer tomu
11
Identyfikator DOI
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Słowa kluczowe
DENSITY FUNCTIONAL THEORY
DIPOLE MOMENT
INFRARED SPECTRA
LINEAR-SCALING
Streszczenia
Język
Treść
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.
Inne
System-identifier
133100
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