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Understanding inter...
Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods
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- Xu, Yuan (författare)
- Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, China;Xiamen University, China
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- Friedman, Ran (författare)
- Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Vatten,CCBG;Linnaeus Ctr Biomat Chem, BMC
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- Wu, Wei (författare)
- Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, China;Xiamen University, China
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- Su, Peifeng (författare)
- Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, China;Xiamen University, China
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(creator_code:org_t)
- American Institute of Physics (AIP), 2021
- 2021
- Engelska.
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 154:19
- Relaterad länk:
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https://lnu.diva-por... (primary) (Raw object)
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http://lnu.diva-port...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- A novel energy decomposition analysis scheme, named DFTB-EDA, is proposed based on the density functional based tight-binding method (DFTB/TD-DFTB), which is a semi-empirical quantum mechanical method based on Kohn–Sham-DFT for large-scale calculations. In DFTB-EDA, the total interaction energy is divided into three terms: frozen density, polarization, and dispersion. Owing to the small cost of DFTB/TD-DFTB, DFTB-EDA is capable of analyzing intermolecular interactions in large molecular systems containing several thousand atoms with high computational efficiency. It can be used not only for ground states but also for excited states. Test calculations, involving the S66 and L7 databases, several large molecules, and non-covalent bonding complexes in their lowest excited states, demonstrate the efficiency, usefulness, and capabilities of DFTB-EDA. Finally, the limits of DFTB-EDA are pointed out.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Kemi
- Chemistry
- Fysikalisk kemi
- Physical Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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