From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866929450406379520 |
|---|---|
| author | Rodríguez-Mayorga, Mauricio Blase, Xavier Duchemin, Ivan D'Avino, Gabriele |
| author_facet | Rodríguez-Mayorga, Mauricio Blase, Xavier Duchemin, Ivan D'Avino, Gabriele |
| contents | We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations onto effective excitonic models. This method inherits the ability of the Bethe-Salpeter equation to describe Frenkel molecular excitons and intermolecular charge-transfer states equally well, as well as the possibility for an effective description of environmental effects in a QM/MM framework. The latter is found to be a crucial element in order to obtain accurate model parameters for condensed phases and to ensure their transferability to excitonic models for extended systems. The method is presented through a series of examples illustrating its quality, robustness, and internal consistency. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_07143 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects Rodríguez-Mayorga, Mauricio Blase, Xavier Duchemin, Ivan D'Avino, Gabriele Chemical Physics Materials Science We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations onto effective excitonic models. This method inherits the ability of the Bethe-Salpeter equation to describe Frenkel molecular excitons and intermolecular charge-transfer states equally well, as well as the possibility for an effective description of environmental effects in a QM/MM framework. The latter is found to be a crucial element in order to obtain accurate model parameters for condensed phases and to ensure their transferability to excitonic models for extended systems. The method is presented through a series of examples illustrating its quality, robustness, and internal consistency. |
| title | From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2406.07143 |