Questions tagged [non-adiabatic]
Questions about non-adiabatic dynamics or anything non-adiabatic.
4
questions
8
votes
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answer
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Quantum Chemistry software that can calculate nonadiabatic coupling vectors between excited states using DFT/TDDFT
I am looking for software that can calculate the first-order non-adiabatic coupling vector $$\vec \tau_{ij}=\langle \varphi_i|\nabla_R\varphi_j\rangle$$ between excited electronic singlet states using ...
- 829
9
votes
2
answers
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Any software that could do surface hopping?
I am trying to understand how to do the time-dependent simulation of the electron transfer, I find that the popular method is surface hopping, but I am not sure if there is any software that could ...
- 1,977
11
votes
1
answer
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Deviation caused by using DFT in Non-Adiabatic Molecular Dynamics
To calculate the excited state properties and processes of semiconductors (e.g. during the photocatalysis process), can be important. Non-Adiabatic Molecular Dynamics (NAMD) is one of the popular ...
- 1,977
14
votes
1
answer
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On mass polarization terms
In Jensen's Introduction to Computational Chemistry it says that the total non-relativistic Hamiltonian operator, transformed to the center of mass system, can be written, in atomic units, as
$$ \hat{...
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