First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theo...
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| Published in | The Journal of chemical physics Vol. 141; no. 24; p. 244105 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Institute of Physics
28.12.2014
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 1089-7690 |
| DOI | 10.1063/1.4903986 |
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| Abstract | The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects. |
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| AbstractList | The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects. The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects.The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects. |
| Author | Li, Zhendong Suo, Bingbing Liu, Wenjian |
| Author_xml | – sequence: 1 givenname: Zhendong surname: Li fullname: Li, Zhendong – sequence: 2 givenname: Bingbing surname: Suo fullname: Suo, Bingbing – sequence: 3 givenname: Wenjian surname: Liu fullname: Liu, Wenjian |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/25554131$$D View this record in MEDLINE/PubMed https://www.osti.gov/biblio/22415404$$D View this record in Osti.gov |
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| SubjectTerms | ALGORITHMS APPROXIMATIONS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COUPLING Coupling (molecular) DENSITY FUNCTIONAL METHOD Density functional theory EXCITED STATES IMPLEMENTATION INTERNAL CONVERSION LAGRANGIAN FUNCTION MATRIX ELEMENTS MOLECULES Physics TIME DEPENDENCE |
| Title | First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels |
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