Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method
We introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of the number of terms in the Hamiltonian with respect to the number of spin orbitals and thus enable applications to large...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
[2022]
|
| In: |
The journal of chemical physics
Year: 2022, Jahrgang: 157, Heft: 13, Pages: 1-12 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0120523 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0120523 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0120523 
|
| Verfasserangaben: | Sudip Sasmal and Oriol Vendrell |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1828242780 | ||
| 003 | DE-627 | ||
| 005 | 20230426192915.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 221221s2022 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/5.0120523 |2 doi | |
| 035 | |a (DE-627)1828242780 | ||
| 035 | |a (DE-599)KXP1828242780 | ||
| 035 | |a (OCoLC)1361670087 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Sasmal, Sudip |e VerfasserIn |0 (DE-588)122388161X |0 (DE-627)1743375573 |4 aut | |
| 245 | 1 | 0 | |a Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method |c Sudip Sasmal and Oriol Vendrell |
| 264 | 1 | |c [2022] | |
| 300 | |b Diagramme | ||
| 300 | |a 12 | ||
| 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 21.12.2022 | ||
| 520 | |a We introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of the number of terms in the Hamiltonian with respect to the number of spin orbitals and thus enable applications to larger molecular systems. Here, we describe the application of these approaches within the multi-configuration time-dependent Hartree framework. This approach is applied to the calculation of eigenenergies of LiH and electronic ionization spectrum of H2O. | ||
| 700 | 1 | |a Vendrell, Oriol |e VerfasserIn |0 (DE-588)1062512820 |0 (DE-627)80531511X |0 (DE-576)41827648X |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 157(2022), 13, Artikel-ID 134102, Seite 1-12 |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method |
| 773 | 1 | 8 | |g volume:157 |g year:2022 |g number:13 |g elocationid:134102 |g pages:1-12 |g extent:12 |a Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method |
| 856 | 4 | 0 | |u https://doi.org/10.1063/5.0120523 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/5.0120523 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20221221 | ||
| 993 | |a Article | ||
| 994 | |a 2022 | ||
| 998 | |g 1062512820 |a Vendrell, Oriol |m 1062512820:Vendrell, Oriol |d 120000 |d 120300 |e 120000PV1062512820 |e 120300PV1062512820 |k 0/120000/ |k 1/120000/120300/ |p 2 |y j | ||
| 998 | |g 122388161X |a Sasmal, Sudip |m 122388161X:Sasmal, Sudip |d 120000 |d 120300 |e 120000PS122388161X |e 120300PS122388161X |k 0/120000/ |k 1/120000/120300/ |p 1 |x j | ||
| 999 | |a KXP-PPN1828242780 |e 4237316807 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"id":{"doi":["10.1063/5.0120523"],"eki":["1828242780"]},"relHost":[{"language":["eng"],"part":{"issue":"13","extent":"12","volume":"157","year":"2022","text":"157(2022), 13, Artikel-ID 134102, Seite 1-12","pages":"1-12"},"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"},"disp":"Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH methodThe journal of chemical physics","id":{"eki":["268760675"],"issn":["1089-7690"],"zdb":["1473050-9"]},"recId":"268760675","pubHistory":["1.1933 -"],"physDesc":[{"extent":"Online-Ressource"}],"name":{"displayForm":["American Institute of Physics"]}}],"physDesc":[{"noteIll":"Diagramme","extent":"12 S."}],"name":{"displayForm":["Sudip Sasmal and Oriol Vendrell"]},"recId":"1828242780","type":{"bibl":"article-journal","media":"Online-Ressource"},"note":["Gesehen am 21.12.2022"],"origin":[{"dateIssuedKey":"2022","dateIssuedDisp":"[2022]"}],"title":[{"title":"Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method","title_sort":"Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method"}],"language":["eng"],"person":[{"display":"Sasmal, Sudip","family":"Sasmal","given":"Sudip","role":"aut"},{"display":"Vendrell, Oriol","family":"Vendrell","role":"aut","given":"Oriol"}]} | ||
| SRT | |a SASMALSUDISUMOFPRODU2022 | ||