Modeling Spin-Crossover Dynamics
| Autor: | Sergey A. Varganov, Dmitry A. Fedorov, Saikat Mukherjee |
|---|---|
| Přispěvatelé: | Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Oak Ridge Associated Universities (ORAU), University of Nevada [Reno] |
| Rok vydání: | 2021 |
| Předmět: |
010304 chemical physics
Computer science nonadiabatic molecular dynamics Surface hopping Electronic structure Spin–orbit interaction Hartree 010402 general chemistry 01 natural sciences Potential energy spin-orbit coupling 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Molecular dynamics Ab initio multiple spawning 0103 physical sciences Statistical physics Physical and Theoretical Chemistry Computer Science::Distributed Parallel and Cluster Computing Spin-½ |
| Zdroj: | Annual Review of Physical Chemistry Annual Review of Physical Chemistry, Annual Reviews, 2021, 72 (1), pp.515-540. ⟨10.1146/annurev-physchem-101419-012625⟩ Annual Review of Physical Chemistry, 2021, 72 (1), pp.515-540. ⟨10.1146/annurev-physchem-101419-012625⟩ |
| ISSN: | 1545-1593 0066-426X |
| DOI: | 10.1146/annurev-physchem-101419-012625 |
| Popis: | International audience; In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature of interstate couplings in different representations is highlighted, with the main focus on nonadiabatic and spin-orbit couplings. Second, we describe three NAMD methods that have been used to simulate spin-crossover dynamics, including trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree. Some aspects of employing different electronic structure methods to obtain information about potential energy surfaces and interstate couplings for NAMD simulations are also discussed. Third, representative applications of NAMD to spin crossovers in molecular systems of different sizes and complexities are highlighted. Finally, we pose several fundamental questions related to spin-dependent processes. These questions should be possible to address with future methodological developments in NAMD. |
| Databáze: | OpenAIRE |
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