valence electron change in LDA+U and core charge calculation
Posted: Fri Oct 08, 2010 1:21 am
Dear users:
Recently i am faced with actinide. in some papers, for instance, Pu 6s, 6p are treated as valence electrons. can 5d electrons be included as valence electrons by rebuilding the pseudopotential and how? if so, can the U parameter in LDA+U be specified for d and f orbitals, respectively?
another question. what is the core charge calculation in VASP based on? Are there some articles about this?
thank you in advance
Recently i am faced with actinide. in some papers, for instance, Pu 6s, 6p are treated as valence electrons. can 5d electrons be included as valence electrons by rebuilding the pseudopotential and how? if so, can the U parameter in LDA+U be specified for d and f orbitals, respectively?
another question. what is the core charge calculation in VASP based on? Are there some articles about this?
thank you in advance