Responsefun: fun with response functions in the algebraic diagrammatic construction framework
We present the open-source responsefun package, which implements a universally applicable procedure for computing molecular response properties within the algebraic diagrammatic construction (ADC) framework, exploiting the intermediate state representation (ISR) approach. With symbolic mathematics,...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
September 7, 2023
|
| In: |
Journal of chemical theory and computation
Year: 2023, Volume: 19, Issue: 18, Pages: 6375-6391 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.3c00456 |
| Online Access: | Verlag, kostenfrei, Volltext: https://doi.org/10.1021/acs.jctc.3c00456
|
| Author Notes: | Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, and Dirk R. Rehn |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1866380982 | ||
| 003 | DE-627 | ||
| 005 | 20240307045209.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231019s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/acs.jctc.3c00456 |2 doi | |
| 035 | |a (DE-627)1866380982 | ||
| 035 | |a (DE-599)KXP1866380982 | ||
| 035 | |a (OCoLC)1425210168 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 28 |2 sdnb | ||
| 100 | 1 | |a Papapostolou, Antonia |e VerfasserIn |0 (DE-588)1303868822 |0 (DE-627)1860233236 |4 aut | |
| 245 | 1 | 0 | |a Responsefun |b fun with response functions in the algebraic diagrammatic construction framework |c Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, and Dirk R. Rehn |
| 264 | 1 | |c September 7, 2023 | |
| 300 | |b Illustrationen | ||
| 300 | |a 17 | ||
| 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 19.10.2023 | ||
| 520 | |a We present the open-source responsefun package, which implements a universally applicable procedure for computing molecular response properties within the algebraic diagrammatic construction (ADC) framework, exploiting the intermediate state representation (ISR) approach. With symbolic mathematics, the user can simply enter textbook sum-over-states (SOS) expressions from time-dependent perturbation theory, which are then automatically translated into the corresponding symbolic ADC/ISR formulations. Using the data structures provided by the hybrid Python/C module adcc for calculating excited states with ADC, the specified response property is directly evaluated, and the result is returned to the user. Employing the novel responsefun package, we present the first ADC/ISR calculations of second-order hyperpolarizability tensors and three-photon-absorption matrix elements. | ||
| 700 | 1 | |a Scheurer, Maximilian |d 1994- |e VerfasserIn |0 (DE-588)1157021441 |0 (DE-627)1020013451 |0 (DE-576)502574127 |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 | |
| 700 | 1 | |a Rehn, Dirk R. |e VerfasserIn |0 (DE-588)1081522836 |0 (DE-627)846234025 |0 (DE-576)454487649 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of chemical theory and computation |d Washington, DC : [Verlag nicht ermittelbar], 2004 |g 19(2023), 18, Seite 6375-6391 |h Online-Ressource |w (DE-627)470961430 |w (DE-600)2166976-4 |w (DE-576)115650474 |x 1549-9626 |7 nnas |a Responsefun fun with response functions in the algebraic diagrammatic construction framework |
| 773 | 1 | 8 | |g volume:19 |g year:2023 |g number:18 |g pages:6375-6391 |g extent:17 |a Responsefun fun with response functions in the algebraic diagrammatic construction framework |
| 856 | 4 | 0 | |u https://doi.org/10.1021/acs.jctc.3c00456 |x Verlag |x Resolving-System |z kostenfrei |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20231019 | ||
| 993 | |a Article | ||
| 994 | |a 2023 | ||
| 998 | |g 1081522836 |a Rehn, Dirk R. |m 1081522836:Rehn, Dirk R. |d 700000 |d 708000 |e 700000PR1081522836 |e 708000PR1081522836 |k 0/700000/ |k 1/700000/708000/ |p 4 |y j | ||
| 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 3 | ||
| 998 | |g 1157021441 |a Scheurer, Maximilian |m 1157021441:Scheurer, Maximilian |d 110000 |e 110000PS1157021441 |k 0/110000/ |p 2 | ||
| 998 | |g 1303868822 |a Papapostolou, Antonia |m 1303868822:Papapostolou, Antonia |d 700000 |d 708000 |e 700000PP1303868822 |e 708000PP1303868822 |k 0/700000/ |k 1/700000/708000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1866380982 |e 4393243625 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"type":{"bibl":"article-journal","media":"Online-Ressource"},"title":[{"title":"Responsefun","subtitle":"fun with response functions in the algebraic diagrammatic construction framework","title_sort":"Responsefun"}],"physDesc":[{"extent":"17 S.","noteIll":"Illustrationen"}],"id":{"eki":["1866380982"],"doi":["10.1021/acs.jctc.3c00456"]},"relHost":[{"pubHistory":["1.2005(2004) -"],"note":["Gesehen am 18.11.08"],"language":["eng"],"part":{"issue":"18","pages":"6375-6391","extent":"17","text":"19(2023), 18, Seite 6375-6391","volume":"19","year":"2023"},"titleAlt":[{"title":"JCTC"}],"disp":"Responsefun fun with response functions in the algebraic diagrammatic construction frameworkJournal of chemical theory and computation","type":{"bibl":"periodical","media":"Online-Ressource"},"recId":"470961430","name":{"displayForm":["American Chemical Society"]},"origin":[{"dateIssuedDisp":"2004-","publisher":"[Verlag nicht ermittelbar]","publisherPlace":"Washington, DC","dateIssuedKey":"2004"}],"title":[{"subtitle":"JCTC","title":"Journal of chemical theory and computation","title_sort":"Journal of chemical theory and computation"}],"physDesc":[{"extent":"Online-Ressource"}],"id":{"issn":["1549-9626"],"eki":["470961430"],"zdb":["2166976-4"]}}],"origin":[{"dateIssuedDisp":"September 7, 2023","dateIssuedKey":"2023"}],"name":{"displayForm":["Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, and Dirk R. Rehn"]},"language":["eng"],"person":[{"display":"Papapostolou, Antonia","given":"Antonia","role":"aut","family":"Papapostolou"},{"display":"Scheurer, Maximilian","given":"Maximilian","family":"Scheurer","role":"aut"},{"display":"Dreuw, Andreas","given":"Andreas","role":"aut","family":"Dreuw"},{"role":"aut","family":"Rehn","given":"Dirk R.","display":"Rehn, Dirk R."}],"recId":"1866380982","note":["Gesehen am 19.10.2023"]} | ||
| SRT | |a PAPAPOSTOLRESPONSEFU7202 | ||