Hi,
Is it possible to perform Delta self consistent field (Delta-SCF) method to calculate energies of excited states on VASP? I have tried to look into the forum and vasp wiki for examples but there doesn't seem to be any information. Any help on this will be greatly appreciated.
Thank you,
Sami
Delta SCF DFT calculations
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Re: Delta SCF DFT calculations
1/ vasp is developed for the calculation of the electronic ground state, not excited states.
2/ Delta SCF is (first) ionization energy calculated as a difference between the energy
of a relaxed system and the energy of a relaxed system, from which one electron is removed.
Because such system is positively charged, corrections for charged systems must be
considered, cf. link below:
http://cms.mpi.univie.ac.at/vasp-forum/ ... ged#p17683
2/ Delta SCF is (first) ionization energy calculated as a difference between the energy
of a relaxed system and the energy of a relaxed system, from which one electron is removed.
Because such system is positively charged, corrections for charged systems must be
considered, cf. link below:
http://cms.mpi.univie.ac.at/vasp-forum/ ... ged#p17683