Multiscale Models for Light-Driven Processes
Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are now available in all of the most widely used quantum chemistry packages. Their application to the study of light-driven processes, however, is more recent, and some methodological and numerical problems have yet to be solved. This is especially the case for the polarizable formulation of these models, the recent advances in which we review here. Specifically, we identify and describe the most important specificities that the polarizable formulation introduces into both the simulation of excited-state dynamics and the modeling of excitation energy and electron transfer processes.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:72 |
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| Enthalten in: |
Annual review of physical chemistry - 72(2021) vom: 20. Apr., Seite 489-513 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Nottoli, Michele [VerfasserIn] |
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| Links: |
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| Themen: |
Continuum models |
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| Anmerkungen: |
Date Completed 21.09.2021 Date Revised 21.09.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1146/annurev-physchem-090419-104031 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM321216091 |
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| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are now available in all of the most widely used quantum chemistry packages. Their application to the study of light-driven processes, however, is more recent, and some methodological and numerical problems have yet to be solved. This is especially the case for the polarizable formulation of these models, the recent advances in which we review here. Specifically, we identify and describe the most important specificities that the polarizable formulation introduces into both the simulation of excited-state dynamics and the modeling of excitation energy and electron transfer processes | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
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| 650 | 4 | |a continuum models | |
| 650 | 4 | |a electron transfer | |
| 650 | 4 | |a excitation energy transfer | |
| 650 | 4 | |a nonadiabatic dynamics | |
| 650 | 4 | |a polarizable embedding | |
| 700 | 1 | |a Cupellini, Lorenzo |e verfasserin |4 aut | |
| 700 | 1 | |a Lipparini, Filippo |e verfasserin |4 aut | |
| 700 | 1 | |a Granucci, Giovanni |e verfasserin |4 aut | |
| 700 | 1 | |a Mennucci, Benedetta |e verfasserin |4 aut | |
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