Wave packet dynamics in the optimal superadiabatic approximation
We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Betz, V [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2016 |
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| Rechteinformationen: |
Nutzungsrecht: © Author(s) |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: The journal of chemical physics - Melville, NY : AIP, 1933, 144(2016), 22 |
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| Übergeordnetes Werk: |
volume:144 ; year:2016 ; number:22 |
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| DOI / URN: |
10.1063/1.4953577 |
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| 520 | |a We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. | ||
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10.1063/1.4953577 doi PQ20160719 (DE-627)OLC1977481035 (DE-599)GBVOLC1977481035 (PRQ)a1546-da9d59cc91b01dfb97bc6d7866b07ccf5b9db49ebede6905fca211dab4484b650 (KEY)0048355920160000144002200000wavepacketdynamicsintheoptimalsuperadiabaticapprox DE-627 ger DE-627 rakwb eng 540 530 DNB Betz, V verfasserin aut Wave packet dynamics in the optimal superadiabatic approximation 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. Nutzungsrecht: © Author(s) Quantum Physics Chemical Physics Physics Goddard, B. D oth Manthe, U oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 144(2016), 22 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:144 year:2016 number:22 http://dx.doi.org/10.1063/1.4953577 Volltext http://dx.doi.org/10.1063/1.4953577 http://www.ncbi.nlm.nih.gov/pubmed/27305998 http://arxiv.org/abs/1603.02610 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 144 2016 22 |
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10.1063/1.4953577 doi PQ20160719 (DE-627)OLC1977481035 (DE-599)GBVOLC1977481035 (PRQ)a1546-da9d59cc91b01dfb97bc6d7866b07ccf5b9db49ebede6905fca211dab4484b650 (KEY)0048355920160000144002200000wavepacketdynamicsintheoptimalsuperadiabaticapprox DE-627 ger DE-627 rakwb eng 540 530 DNB Betz, V verfasserin aut Wave packet dynamics in the optimal superadiabatic approximation 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. Nutzungsrecht: © Author(s) Quantum Physics Chemical Physics Physics Goddard, B. D oth Manthe, U oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 144(2016), 22 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:144 year:2016 number:22 http://dx.doi.org/10.1063/1.4953577 Volltext http://dx.doi.org/10.1063/1.4953577 http://www.ncbi.nlm.nih.gov/pubmed/27305998 http://arxiv.org/abs/1603.02610 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 144 2016 22 |
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10.1063/1.4953577 doi PQ20160719 (DE-627)OLC1977481035 (DE-599)GBVOLC1977481035 (PRQ)a1546-da9d59cc91b01dfb97bc6d7866b07ccf5b9db49ebede6905fca211dab4484b650 (KEY)0048355920160000144002200000wavepacketdynamicsintheoptimalsuperadiabaticapprox DE-627 ger DE-627 rakwb eng 540 530 DNB Betz, V verfasserin aut Wave packet dynamics in the optimal superadiabatic approximation 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. Nutzungsrecht: © Author(s) Quantum Physics Chemical Physics Physics Goddard, B. D oth Manthe, U oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 144(2016), 22 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:144 year:2016 number:22 http://dx.doi.org/10.1063/1.4953577 Volltext http://dx.doi.org/10.1063/1.4953577 http://www.ncbi.nlm.nih.gov/pubmed/27305998 http://arxiv.org/abs/1603.02610 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 144 2016 22 |
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We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. |
| abstractGer |
We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. |
| abstract_unstemmed |
We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations. |
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| title_short |
Wave packet dynamics in the optimal superadiabatic approximation |
| url |
http://dx.doi.org/10.1063/1.4953577 http://www.ncbi.nlm.nih.gov/pubmed/27305998 http://arxiv.org/abs/1603.02610 |
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Goddard, B. D Manthe, U |
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2024-07-03T18:26:28.825Z |
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