SPADE 1.0: A Simulation Package for Non-Adiabatic Dynamics in Extended Systems DOI
Jiawei Dong, Jing Qiu, Xin Bai

и другие.

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Март 24, 2025

Nonadiabatic molecular dynamics (NAMD) simulations are crucial for revealing the underlying mechanisms of photochemical and photophysical processes. Typical NAMD simulation software packages rely on on-the-fly ab initio electronic structure nonadiabatic coupling calculations, thus become challenging when dealing with large complex systems. We here introduce a new Simulation Package non-Adiabatic Dynamics in Extended systems (SPADE), which is designed to address limitations traditional surface hopping methods these problems. By design, SPADE enables users define arbitrary quasi-diabatic Hamiltonians through parametrized functions incorporates variety algorithms (e.g., global flux probabilities, crossing decoherence corrections), can realize efficient reliable without using couplings at all. All employed expressions diabatic Hamiltonian matrix elements be flexibly set input files. mainly written Fortran based modular design has great capacity further implementation methods. used simulate both model atomistic as long proper provided. As demonstrations, series representative models studied show main features capabilities.

Язык: Английский

SPADE 1.0: A Simulation Package for Non-Adiabatic Dynamics in Extended Systems DOI
Jiawei Dong, Jing Qiu, Xin Bai

и другие.

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Март 24, 2025

Nonadiabatic molecular dynamics (NAMD) simulations are crucial for revealing the underlying mechanisms of photochemical and photophysical processes. Typical NAMD simulation software packages rely on on-the-fly ab initio electronic structure nonadiabatic coupling calculations, thus become challenging when dealing with large complex systems. We here introduce a new Simulation Package non-Adiabatic Dynamics in Extended systems (SPADE), which is designed to address limitations traditional surface hopping methods these problems. By design, SPADE enables users define arbitrary quasi-diabatic Hamiltonians through parametrized functions incorporates variety algorithms (e.g., global flux probabilities, crossing decoherence corrections), can realize efficient reliable without using couplings at all. All employed expressions diabatic Hamiltonian matrix elements be flexibly set input files. mainly written Fortran based modular design has great capacity further implementation methods. used simulate both model atomistic as long proper provided. As demonstrations, series representative models studied show main features capabilities.

Язык: Английский

Процитировано

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