scholarly journals Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

2021 ◽  
Vol 154 (10) ◽  
pp. 104110
Author(s):  
Lea M. Ibele ◽  
Yorick Lassmann ◽  
Todd J. Martínez ◽  
Basile F. E. Curchod
Keyword(s):  
Ab Initio ◽  
Surface Hopping ◽  
Multiple Spawning ◽  
Stochastic Selection

scholarly journals Modeling Spin-Crossover Dynamics

2021 ◽  
Vol 72 (1) ◽  
Author(s):  
Saikat Mukherjee ◽  
Dmitry A. Fedorov ◽  
Sergey A. Varganov
Keyword(s):  
Potential Energy Surfaces ◽  
Spin Crossover ◽  
Annual Review ◽  
Publication Date ◽  
Surface Hopping ◽  
Molecular Systems ◽  
Multiple Spawning ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces ◽  
Dependent Processes

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. Expected final online publication date for the Annual Review of Physical Chemistry, Volume 72 is April 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

scholarly journals Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning

2020 ◽  
Vol 124 (26) ◽  
pp. 5476-5487 ◽  
Author(s):  
Hayley Weir ◽  
Monika Williams ◽  
Robert M. Parrish ◽  
Edward G. Hohenstein ◽  
Todd J. Martínez
Keyword(s):  
Ab Initio ◽  
Nonadiabatic Dynamics ◽  
Multiple Spawning

Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor–Acceptor Stenhouse Adducts

2020 ◽  
Vol 11 (18) ◽  
pp. 7901-7907 ◽  
Author(s):  
D. M. Sanchez ◽  
U. Raucci ◽  
K. N. Ferreras ◽  
Todd J. Martínez
Keyword(s):  
Ab Initio ◽  
Multiple Spawning ◽  
Donor Acceptor
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