Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions
The multi-configuration time-dependent Hartree method is a general algorithm to solve the time-dependent Schrödinger equation, in which the wavefunction is expanded in a direct product of self-adapting time-dependent Single-Particle Functions (SPFs) that are propagated in time according to the Dira...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
21 December 2020
|
| In: |
The journal of chemical physics
Year: 2020, Jahrgang: 153, Heft: 23 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0035581 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0035581 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0035581 
|
| Verfasserangaben: | David Mendive-Tapia, and Hans-Dieter Meyer |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1745897690 | ||
| 003 | DE-627 | ||
| 005 | 20230426075019.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 210128s2020 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/5.0035581 |2 doi | |
| 035 | |a (DE-627)1745897690 | ||
| 035 | |a (DE-599)KXP1745897690 | ||
| 035 | |a (OCoLC)1341389684 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Mendive-Tapia, David |e VerfasserIn |0 (DE-588)1167858999 |0 (DE-627)1031374329 |0 (DE-576)511304692 |4 aut | |
| 245 | 1 | 0 | |a Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions |c David Mendive-Tapia, and Hans-Dieter Meyer |
| 264 | 1 | |c 21 December 2020 | |
| 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 28.01.2021 | ||
| 520 | |a The multi-configuration time-dependent Hartree method is a general algorithm to solve the time-dependent Schrödinger equation, in which the wavefunction is expanded in a direct product of self-adapting time-dependent Single-Particle Functions (SPFs) that are propagated in time according to the Dirac-Frenkel variational principle. In the current version of this approach, the size of the SPF basis is fixed at the outset so that singularities in the working equations resulting from unoccupied functions have to be removed by a regularization procedure. Here, an alternative protocol is presented, in which we gradually increase the number of unoccupied SPFs on-the-fly (i.e., spawning) and optimize their shape by variationally minimizing the error made by the finite size of the basis. An initial estimate for the respective new expansion coefficients is also computed, thus avoiding the need to regularize the equations of motion. The advantages of employing the new algorithm are tested and discussed in some illustrative examples. | ||
| 700 | 1 | |a Meyer, Hans-Dieter |d 1947- |e VerfasserIn |0 (DE-588)1143535847 |0 (DE-627)1002742153 |0 (DE-576)495009997 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 153(2020,23) Artikel-Nummer 234114, 16 Seiten |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions |
| 773 | 1 | 8 | |g volume:153 |g year:2020 |g number:23 |g extent:16 |a Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions |
| 856 | 4 | 0 | |u https://doi.org/10.1063/5.0035581 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/5.0035581 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20210128 | ||
| 993 | |a Article | ||
| 994 | |a 2020 | ||
| 998 | |g 1143535847 |a Meyer, Hans-Dieter |m 1143535847:Meyer, Hans-Dieter |d 120000 |e 120000PM1143535847 |k 0/120000/ |p 2 |y j | ||
| 998 | |g 1167858999 |a Mendive-Tapia, David |m 1167858999:Mendive-Tapia, David |d 120000 |d 120300 |e 120000PM1167858999 |e 120300PM1167858999 |k 0/120000/ |k 1/120000/120300/ |p 1 |x j | ||
| 999 | |a KXP-PPN1745897690 |e 3843657661 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"name":{"displayForm":["David Mendive-Tapia, and Hans-Dieter Meyer"]},"id":{"doi":["10.1063/5.0035581"],"eki":["1745897690"]},"origin":[{"dateIssuedKey":"2020","dateIssuedDisp":"21 December 2020"}],"relHost":[{"title":[{"title":"The journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry","title_sort":"journal of chemical physics"}],"recId":"268760675","language":["eng"],"note":["Gesehen am 16.06.2023"],"disp":"Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functionsThe journal of chemical physics","type":{"bibl":"periodical","media":"Online-Ressource"},"part":{"issue":"23","year":"2020","extent":"16","text":"153(2020,23) Artikel-Nummer 234114, 16 Seiten","volume":"153"},"pubHistory":["1.1933 -"],"name":{"displayForm":["American Institute of Physics"]},"id":{"eki":["268760675"],"zdb":["1473050-9"],"issn":["1089-7690"]},"origin":[{"publisher":"American Institute of Physics","dateIssuedKey":"1933","dateIssuedDisp":"1933-","publisherPlace":"Melville, NY"}],"physDesc":[{"extent":"Online-Ressource"}]}],"physDesc":[{"extent":"16 S."}],"person":[{"role":"aut","display":"Mendive-Tapia, David","roleDisplay":"VerfasserIn","given":"David","family":"Mendive-Tapia"},{"display":"Meyer, Hans-Dieter","roleDisplay":"VerfasserIn","role":"aut","family":"Meyer","given":"Hans-Dieter"}],"title":[{"title_sort":"Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions","title":"Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions"}],"recId":"1745897690","language":["eng"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"note":["Gesehen am 28.01.2021"]} | ||
| SRT | |a MENDIVETAPREGULARIZI2120 | ||