Nonlocal pseudopotentials in DFT and VMC (60' lecture)

Lubos Mitas

Link to Presentation slides (in PPT or PDF) format: Nonlocal_pseudopotentials_Mitas.pdf

Total energy as a function of atomic Z number

DFT issues: plane wave basis etc
Core-valence partitioning
PPs constructions in one-particle formalism
Many-body generalizations
Existing tables of PPs
Examples and typical calculations
Accuracy of PPs, PPs for TMs
Total energies in QMC, fluctuations
and core electrons
Evaluation of PPs by stochastic methods