Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: theory and implementation
A novel local approach for the quantum-chemical computation of excited states is presented, where the concept of the atomic-orbital formulation of the second-order Møller-Plesset energy expression is extended to the second-order algebraic diagrammatic construction scheme by virtue of the Laplace tra...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
30 March 2023
|
| In: |
The journal of chemical physics
Year: 2023, Volume: 158, Issue: 12, Pages: 1-16 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0139894 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0139894
|
| Author Notes: | M.A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, and A. Dreuw |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1845603885 | ||
| 003 | DE-627 | ||
| 005 | 20230706210321.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 230517s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/5.0139894 |2 doi | |
| 035 | |a (DE-627)1845603885 | ||
| 035 | |a (DE-599)KXP1845603885 | ||
| 035 | |a (OCoLC)1389530157 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 27 |2 sdnb | ||
| 100 | 1 | |a Ambroise, Maximilien |d 1994- |e VerfasserIn |0 (DE-588)124722354X |0 (DE-627)1780851081 |4 aut | |
| 245 | 1 | 0 | |a Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort |b theory and implementation |c M.A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, and A. Dreuw |
| 264 | 1 | |c 30 March 2023 | |
| 300 | |a 16 | ||
| 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 17.05.2023 | ||
| 520 | |a A novel local approach for the quantum-chemical computation of excited states is presented, where the concept of the atomic-orbital formulation of the second-order Møller-Plesset energy expression is extended to the second-order algebraic diagrammatic construction scheme by virtue of the Laplace transform. The scaled opposite-spin second-order algebraic diagrammatic construction method with Cholesky decomposed densities and density-fitting, or CDD-DF-SOS-ADC(2) for short, exploits the sparsity of the two-electron repulsion integrals, the atomic ground-state density matrix, and the atomic transition density matrix to drastically reduce the computational effort. By using a local density-fitting approximation, it is shown that asymptotically linear scaling can be achieved for linear carboxylic acids. For electron-dense systems, sub-cubic scaling can be achieved if the excitation is local, and hence the transition density is sparse. Furthermore, the memory footprint and accuracy of the CDD-DF-SOS-ADC(2) method are explored in detail. | ||
| 700 | 1 | |a Sacchetta, Filippo |e VerfasserIn |0 (DE-588)1293294144 |0 (DE-627)1850611599 |4 aut | |
| 700 | 1 | |a Graf, Daniel |d 1993- |e VerfasserIn |0 (DE-588)1231582766 |0 (DE-627)1755148232 |4 aut | |
| 700 | 1 | |a Ochsenfeld, C. |e VerfasserIn |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 158(2023), 12 vom: März, Artikel-ID 124121, Seite 1-16 |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort theory and implementation |
| 773 | 1 | 8 | |g volume:158 |g year:2023 |g number:12 |g month:03 |g elocationid:124121 |g pages:1-16 |g extent:16 |a Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort theory and implementation |
| 856 | 4 | 0 | |u https://doi.org/10.1063/5.0139894 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20230517 | ||
| 993 | |a Article | ||
| 994 | |a 2032 | ||
| 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 5 |y j | ||
| 998 | |g 124722354X |a Ambroise, Maximilien |m 124722354X:Ambroise, Maximilien |p 1 |x j | ||
| 999 | |a KXP-PPN1845603885 |e 4322994083 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"person":[{"family":"Ambroise","display":"Ambroise, Maximilien","given":"Maximilien","role":"aut"},{"display":"Sacchetta, Filippo","family":"Sacchetta","given":"Filippo","role":"aut"},{"given":"Daniel","role":"aut","family":"Graf","display":"Graf, Daniel"},{"family":"Ochsenfeld","display":"Ochsenfeld, C.","role":"aut","given":"C."},{"family":"Dreuw","display":"Dreuw, Andreas","given":"Andreas","role":"aut"}],"note":["Gesehen am 17.05.2023"],"origin":[{"dateIssuedKey":"2023","dateIssuedDisp":"30 March 2023"}],"type":{"bibl":"article-journal","media":"Online-Ressource"},"title":[{"subtitle":"theory and implementation","title_sort":"Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort","title":"Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort"}],"language":["eng"],"physDesc":[{"extent":"16 S."}],"name":{"displayForm":["M.A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, and A. Dreuw"]},"recId":"1845603885","id":{"doi":["10.1063/5.0139894"],"eki":["1845603885"]},"relHost":[{"language":["eng"],"origin":[{"dateIssuedDisp":"1933-","publisherPlace":"Melville, NY","dateIssuedKey":"1933","publisher":"American Institute of Physics"}],"note":["Gesehen am 16.06.2023"],"title":[{"subtitle":"bridges a gap between journals of physics and journals of chemistry","title_sort":"journal of chemical physics","title":"The journal of chemical physics"}],"type":{"bibl":"periodical","media":"Online-Ressource"},"part":{"issue":"12","text":"158(2023), 12 vom: März, Artikel-ID 124121, Seite 1-16","pages":"1-16","year":"2023","volume":"158","extent":"16"},"disp":"Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort theory and implementationThe journal of chemical physics","id":{"eki":["268760675"],"issn":["1089-7690"],"zdb":["1473050-9"]},"pubHistory":["1.1933 -"],"recId":"268760675","name":{"displayForm":["American Institute of Physics"]},"physDesc":[{"extent":"Online-Ressource"}]}]} | ||
| SRT | |a AMBROISEMASCALEDOPPO3020 | ||