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.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
In this article the recent developments of the open-source OpenMolcas chemistry
software environment, since spring 2020, are described, with the main focus
on novel functionalities that are accessible in the stable branch of the package
and/or via interfaces with other packages. These community developments span
a wide range of topics in computational chemistry, and are presented in thematic
sections associated with electronic structure theory, electronic spectroscopy simulations,
analytic gradients and molecular structure optimizations, ab initio molecular
dynamics, and other new features. This report represents a useful summary of these
developments, and it offers a solid overview of the chemical phenomena and processes
that OpenMolcas can address, while showing that OpenMolcas is an attractive
platform for state-of-the-art atomistic computer simulations.
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- Award ID(s):
- 2107923
- NSF-PAR ID:
- 10414820
- Author(s) / Creator(s):
- ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; more »
- Date Published:
- Journal Name:
- Journal of chemical theory and computation
- ISSN:
- 1549-9618
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1021/acs.jctc.3c00182
