Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order
Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
September 1, 2017
|
| In: |
Journal of chemical theory and computation
Year: 2017, Volume: 13, Issue: 10, Pages: 4711-4725 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.7b00461 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1021/acs.jctc.7b00461
|
| Author Notes: | Stefan Prager, Alexander Zech, Tomasz A. Wesolowski, and Andreas Dreuw |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1566348102 | ||
| 003 | DE-627 | ||
| 005 | 20230426064428.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 171213s2017 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/acs.jctc.7b00461 |2 doi | |
| 035 | |a (DE-627)1566348102 | ||
| 035 | |a (DE-576)496348108 | ||
| 035 | |a (DE-599)BSZ496348108 | ||
| 035 | |a (OCoLC)1340983378 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Prager, Stefan |e VerfasserIn |0 (DE-588)1060226456 |0 (DE-627)799311367 |0 (DE-576)416312195 |4 aut | |
| 245 | 1 | 0 | |a Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order |c Stefan Prager, Alexander Zech, Tomasz A. Wesolowski, and Andreas Dreuw |
| 264 | 1 | |c September 1, 2017 | |
| 300 | |a 15 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 13.12.2017 | ||
| 520 | |a Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(3)) are presented. Results of FDE-ADC(3) calculations are validated with respect to supersystem calculations on test systems with varying molecule-environment interaction strengths from dispersion up to multiple hydrogen bonds. The overall deviation compared to the supersystem calculations is as small as 0.029 eV for excitation energies, which is even smaller than the intrinsic error of ADC(3). The dependence of the accuracy on the choice of method and functional for the calculation of the environment and the nonelectrostatic part of the system-environment interaction is evaluated. In three representative examples, the FDE-ADC method is applied to investigate larger systems and to analyze excited state properties using visualization of embedded densities and orbitals. | ||
| 700 | 1 | |a Dreuw, Andreas |d 1972- |e VerfasserIn |0 (DE-588)1060214598 |0 (DE-627)799305626 |0 (DE-576)416304974 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of chemical theory and computation |d Washington, DC : [Verlag nicht ermittelbar], 2004 |g 13(2017), 10, Seite 4711-4725 |h Online-Ressource |w (DE-627)470961430 |w (DE-600)2166976-4 |w (DE-576)115650474 |x 1549-9626 |7 nnas |a Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order |
| 773 | 1 | 8 | |g volume:13 |g year:2017 |g number:10 |g pages:4711-4725 |g extent:15 |a Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/acs.jctc.7b00461 |x Verlag |x Resolving-System |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20171213 | ||
| 993 | |a Article | ||
| 994 | |a 2017 | ||
| 998 | |g 1060214598 |a Dreuw, Andreas |m 1060214598:Dreuw, Andreas |d 700000 |d 708000 |e 700000PD1060214598 |e 708000PD1060214598 |k 0/700000/ |k 1/700000/708000/ |p 4 |y j | ||
| 998 | |g 1060226456 |a Prager, Stefan |m 1060226456:Prager, Stefan |d 700000 |d 708000 |e 700000PP1060226456 |e 708000PP1060226456 |k 0/700000/ |k 1/700000/708000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1566348102 |e 2989854428 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"language":["eng"],"note":["Gesehen am 13.12.2017"],"title":[{"title":"Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order","title_sort":"Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order"}],"recId":"1566348102","relHost":[{"recId":"470961430","pubHistory":["1.2005(2004) -"],"note":["Gesehen am 18.11.08"],"title":[{"title_sort":"Journal of chemical theory and computation","subtitle":"JCTC","title":"Journal of chemical theory and computation"}],"language":["eng"],"disp":"Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third orderJournal of chemical theory and computation","part":{"issue":"10","text":"13(2017), 10, Seite 4711-4725","volume":"13","year":"2017","extent":"15","pages":"4711-4725"},"titleAlt":[{"title":"JCTC"}],"physDesc":[{"extent":"Online-Ressource"}],"type":{"bibl":"periodical","media":"Online-Ressource"},"name":{"displayForm":["American Chemical Society"]},"id":{"eki":["470961430"],"zdb":["2166976-4"],"issn":["1549-9626"]},"origin":[{"publisherPlace":"Washington, DC","dateIssuedKey":"2004","publisher":"[Verlag nicht ermittelbar]","dateIssuedDisp":"2004-"}]}],"person":[{"given":"Stefan","role":"aut","family":"Prager","display":"Prager, Stefan"},{"given":"Andreas","role":"aut","family":"Dreuw","display":"Dreuw, Andreas"}],"name":{"displayForm":["Stefan Prager, Alexander Zech, Tomasz A. Wesolowski, and Andreas Dreuw"]},"id":{"doi":["10.1021/acs.jctc.7b00461"],"eki":["1566348102"]},"physDesc":[{"extent":"15 S."}],"type":{"media":"Online-Ressource","bibl":"article-journal"},"origin":[{"dateIssuedDisp":"September 1, 2017","dateIssuedKey":"2017"}]} | ||
| SRT | |a PRAGERSTEFIMPLEMENTA1201 | ||