Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons
Quantum chemical methods for the description of molecular polaritonic states in the strong coupling regime based on the Pauli-Fierz Hamiltonian are introduced. Based on a quantum electrodynamic Hartree-Fock (QED-HF) reference, a QED Møller-Plesset perturbation theory of second order for the electron...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
31 March 2023
|
| In: |
The journal of chemical physics
Year: 2023, Jahrgang: 158, Heft: 12, Pages: 1-13 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0142403 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0142403
|
| Verfasserangaben: | Marco Bauer and Andreas Dreuw |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1845502485 | ||
| 003 | DE-627 | ||
| 005 | 20240328080233.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 230516s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/5.0142403 |2 doi | |
| 035 | |a (DE-627)1845502485 | ||
| 035 | |a (DE-599)KXP1845502485 | ||
| 035 | |a (OCoLC)1389530220 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 27 |2 sdnb | ||
| 100 | 1 | |a Bauer, Marco |d 1997- |e VerfasserIn |0 (DE-588)1230414444 |0 (DE-627)1752729382 |4 aut | |
| 245 | 1 | 0 | |a Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons |c Marco Bauer and Andreas Dreuw |
| 264 | 1 | |c 31 March 2023 | |
| 300 | |a 13 | ||
| 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 16.05.2023 | ||
| 520 | |a Quantum chemical methods for the description of molecular polaritonic states in the strong coupling regime based on the Pauli-Fierz Hamiltonian are introduced. Based on a quantum electrodynamic Hartree-Fock (QED-HF) reference, a QED Møller-Plesset perturbation theory of second order for the electronic ground state and a second order quantum electrodynamic algebraic diagrammatic construction scheme for the polarization propagator [QED-ADC(2)] for excited electronic states have been derived, implemented, and tested for polaritons in hydrogen fluoride. Analogous approaches based on a standard non-polaritonic HF reference are also presented and thoroughly compared, both algebraically and numerically, to those based on the QED-HF reference. Furthermore, a promising route to approximate QED-ADC methods based on a unitary transformation of the algebraic expression into a restricted state space is outlined showing excellent agreement in second order with QED-ADC(2). All presented novel methods are compared to and tested against other existing ab initio approaches, mostly QED coupled cluster theory, including single and double excitations, and show qualitative agreement at a reduced computational effort. | ||
| 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 The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 158(2023), 12 vom: März, Artikel-ID 124128, Seite 1-13 |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons |
| 773 | 1 | 8 | |g volume:158 |g year:2023 |g number:12 |g month:03 |g elocationid:124128 |g pages:1-13 |g extent:13 |a Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons |
| 856 | 4 | 0 | |u https://doi.org/10.1063/5.0142403 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20230516 | ||
| 993 | |a Article | ||
| 994 | |a 2023 | ||
| 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 2 |y j | ||
| 998 | |g 1230414444 |a Bauer, Marco |m 1230414444:Bauer, Marco |d 500000 |d 501249 |e 500000PB1230414444 |e 501249PB1230414444 |k 0/500000/ |k 1/500000/501249/ |p 1 |x j | ||
| 999 | |a KXP-PPN1845502485 |e 4322736742 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title_sort":"Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons","title":"Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons"}],"type":{"bibl":"article-journal","media":"Online-Ressource"},"physDesc":[{"extent":"13 S."}],"id":{"doi":["10.1063/5.0142403"],"eki":["1845502485"]},"relHost":[{"type":{"media":"Online-Ressource","bibl":"periodical"},"disp":"Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritonsThe journal of chemical physics","part":{"pages":"1-13","extent":"13","issue":"12","text":"158(2023), 12 vom: März, Artikel-ID 124128, Seite 1-13","year":"2023","volume":"158"},"language":["eng"],"pubHistory":["1.1933 -"],"note":["Gesehen am 16.06.2023"],"physDesc":[{"extent":"Online-Ressource"}],"id":{"zdb":["1473050-9"],"issn":["1089-7690"],"eki":["268760675"]},"title":[{"title_sort":"journal of chemical physics","title":"The journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry"}],"origin":[{"publisher":"American Institute of Physics","dateIssuedDisp":"1933-","dateIssuedKey":"1933","publisherPlace":"Melville, NY"}],"name":{"displayForm":["American Institute of Physics"]},"recId":"268760675"}],"origin":[{"dateIssuedDisp":"31 March 2023","dateIssuedKey":"2023"}],"language":["eng"],"name":{"displayForm":["Marco Bauer and Andreas Dreuw"]},"recId":"1845502485","person":[{"display":"Bauer, Marco","given":"Marco","family":"Bauer","role":"aut"},{"role":"aut","family":"Dreuw","display":"Dreuw, Andreas","given":"Andreas"}],"note":["Gesehen am 16.05.2023"]} | ||
| SRT | |a BAUERMARCOPERTURBATI3120 | ||