Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
A novel efficient implementation of the non-Dyson algebraic diagrammatic construction (ADC) scheme of the (N − 1)-part of the electron propagator up to third order of perturbation theory is presented. Due to the underlying spin-orbital formulation, for the first time, the computation of ionization p...
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
13 February 2019
|
| In: |
The journal of chemical physics
Year: 2019, Jahrgang: 150, Heft: 6 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.5081674 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1063/1.5081674 Verlag, Volltext: https://aip.scitation.org/doi/10.1063/1.5081674 
|
| Verfasserangaben: | Adrian L. Dempwolff, Matthias Schneider, Manuel Hodecker, and Andreas Dreuw |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1670255506 | ||
| 003 | DE-627 | ||
| 005 | 20230427055717.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 190730s2019 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/1.5081674 |2 doi | |
| 035 | |a (DE-627)1670255506 | ||
| 035 | |a (DE-599)KXP1670255506 | ||
| 035 | |a (OCoLC)1341235074 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 27 |2 sdnb | ||
| 100 | 1 | |a Dempwolff, Adrian |e VerfasserIn |0 (DE-588)119179024X |0 (DE-627)1670258432 |4 aut | |
| 245 | 1 | 0 | |a Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules |c Adrian L. Dempwolff, Matthias Schneider, Manuel Hodecker, and Andreas Dreuw |
| 264 | 1 | |c 13 February 2019 | |
| 300 | |a 10 | ||
| 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 30.07.2019 | ||
| 520 | |a A novel efficient implementation of the non-Dyson algebraic diagrammatic construction (ADC) scheme of the (N − 1)-part of the electron propagator up to third order of perturbation theory is presented. Due to the underlying spin-orbital formulation, for the first time, the computation of ionization potentials of open-shell radicals is thus possible via non-Dyson ADC schemes. Thorough evaluation of the accuracy, applicability, and capabilities of the new method reveals a mean error of 0.15 eV for closed- as well as open-shell atoms and molecules. | ||
| 700 | 1 | |a Schneider, Matthias |d 1973- |e VerfasserIn |0 (DE-588)123211298 |0 (DE-627)706210255 |0 (DE-576)29360701X |4 aut | |
| 700 | 1 | |a Hodecker, Manuel |e VerfasserIn |0 (DE-588)1147707448 |0 (DE-627)1006692193 |0 (DE-576)495971871 |4 aut | |
| 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 150(2019,6) Artikel-Nummer 064108, 10 Seiten |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules |
| 773 | 1 | 8 | |g volume:150 |g year:2019 |g number:6 |g extent:10 |a Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules |
| 856 | 4 | 0 | |u https://doi.org/10.1063/1.5081674 |x Verlag |x Resolving-System |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/1.5081674 |x Verlag |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20190730 | ||
| 993 | |a Article | ||
| 994 | |a 2019 | ||
| 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 1147707448 |a Hodecker, Manuel |m 1147707448:Hodecker, Manuel |d 700000 |d 708000 |e 700000PH1147707448 |e 708000PH1147707448 |k 0/700000/ |k 1/700000/708000/ |p 3 | ||
| 998 | |g 123211298 |a Schneider, Matthias |m 123211298:Schneider, Matthias |d 110000 |e 110000PS123211298 |k 0/110000/ |p 2 | ||
| 998 | |g 119179024X |a Dempwolff, Adrian |m 119179024X:Dempwolff, Adrian |d 700000 |d 708000 |e 700000PD119179024X |e 708000PD119179024X |k 0/700000/ |k 1/700000/708000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1670255506 |e 3500887392 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"relHost":[{"name":{"displayForm":["American Institute of Physics"]},"recId":"268760675","physDesc":[{"extent":"Online-Ressource"}],"id":{"zdb":["1473050-9"],"eki":["268760675"],"issn":["1089-7690"]},"title":[{"subtitle":"bridges a gap between journals of physics and journals of chemistry","title":"The journal of chemical physics","title_sort":"journal of chemical physics"}],"origin":[{"dateIssuedKey":"1933","publisherPlace":"Melville, NY","publisher":"American Institute of Physics","dateIssuedDisp":"1933-"}],"part":{"volume":"150","year":"2019","text":"150(2019,6) Artikel-Nummer 064108, 10 Seiten","extent":"10","issue":"6"},"language":["eng"],"note":["Gesehen am 16.06.2023"],"pubHistory":["1.1933 -"],"disp":"Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell moleculesThe journal of chemical physics","type":{"bibl":"periodical","media":"Online-Ressource"}}],"origin":[{"dateIssuedDisp":"13 February 2019","dateIssuedKey":"2019"}],"type":{"media":"Online-Ressource","bibl":"article-journal"},"title":[{"title":"Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules","title_sort":"Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules"}],"id":{"doi":["10.1063/1.5081674"],"eki":["1670255506"]},"physDesc":[{"extent":"10 S."}],"recId":"1670255506","person":[{"display":"Dempwolff, Adrian","given":"Adrian","family":"Dempwolff","role":"aut"},{"family":"Schneider","role":"aut","given":"Matthias","display":"Schneider, Matthias"},{"display":"Hodecker, Manuel","given":"Manuel","role":"aut","family":"Hodecker"},{"given":"Andreas","display":"Dreuw, Andreas","role":"aut","family":"Dreuw"}],"note":["Gesehen am 30.07.2019"],"language":["eng"],"name":{"displayForm":["Adrian L. Dempwolff, Matthias Schneider, Manuel Hodecker, and Andreas Dreuw"]}} | ||
| SRT | |a DEMPWOLFFAEFFICIENTI1320 | ||