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ANT 2025: A Program for Adiabatic and Nonadiabatic Trajectories

Authors: Yinan Shu; Linyao Zhang; Jingjing Zheng; Zhen Hua Li; Ahren W. Jasper; David A. Bonhommeau; Rosendo Valero; +4 Authors

ANT 2025: A Program for Adiabatic and Nonadiabatic Trajectories

Abstract

ANT 2025 is a program for quasiclassical and semiclassical trajectories, both single-surface trajectories for which the Born-Oppenheimer approximation is valid and multi-surface calculations with electronic state changes, i.e., electronically nonadiabatic trajectories. There are several methods available for multisurface problems: surface hopping with or without time uncertainty and with or without decoherence, semiclassical Ehrenfest, self-consistent decay of mixing, and coherent switching with decay of mixing (CSDM). The potential for single-surface problems may be an analytic potential function supplied by the user, or one may use direct dynamics. To use the electronically adiabatic representation for electronically nonadiabatic dynamics, the user may either provide the adiabatic surfaces and nonadiabatic couplings by direct dynamics, or the program may calculate them from diabatic surfaces and diabatic couplings, which are usually analytic. One can also use analytic fits to the surfaces and couplings to carry out calculations entirely in the diabatic representation. The curvature-driven approximation is available as an option for use with CSDM. The ANT 2023.B program is especially recommended for calculations with analytic potential energy surfaces and couplings.

Related Organizations
Keywords

photochemistry, CSDM, semiclassical Ehrenfest, trajectory surface hopping, nonadiabatic dynamics, theoretical chemistry

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
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6
Top 10%
Average
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119
89