7 votes

Any software that could do surface hopping?

Here are some options. Depending on what you want you may use on-the-fly electronic structure calculations for energies, gradients, and couplings and some of the codes can take care of integrating the ...
Antonio de Oliveira-Filho's user avatar
7 votes
Accepted

Deviation caused by using DFT in Non-Adiabatic Molecular Dynamics

"But since the DFT works not so well when dealing with semiconductors and excited-state calculations, wouldn't NAMD be too erroneous considering the nuclei vibrations?" First of all, DFT in ...
Nike Dattani's user avatar
  • 34.7k
6 votes
Accepted

On mass polarization terms

You may find derivation of eqs.120-124 in these notes Normal modes. The true story. helpful in revising your derivation. Answering the other question: centre-of-mass can always be separated by the ...
Emil Zak's user avatar
  • 896
6 votes

Any software that could do surface hopping?

Newton-X Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to ...
Felix's user avatar
  • 1,431
5 votes
Accepted

Quantum Chemistry software that can calculate nonadiabatic coupling vectors between excited states using DFT/TDDFT

The BDF program (https://bdf-manual.readthedocs.io/en/latest/; the English manual is under ongoing translation from Chinese. For a purely English but older version, see http://182.92.69.169:7226/...
wzkchem5's user avatar
  • 9,376

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