Optimization of occupation numbers for Br, Re, Rh, Au, Se, In.
Preparation external optimization procedure to use for basis set and lattice constants optimizations with CRYSTAL code.
Optimization of new basis set for Pb for applications to PbTiO3 calculations with CRYSTAL code.
Optimizations of lattice constant for cubic PbTiO3 with different DFT functionals and employing CRYSTAL code.
Basis set optimization for Si ( all-electron and pseudopotential ) for Si surface reconstruction calculations.
Optimization of basis sets and test of possibility to apply CRYSTAL code for graphite and nanotube simulations..
Work in progress:
Optimization of lattice structure for nitromethane with CRYSTAL code , employing Hartree-Fock technique and B3PW, B3LYP, LDA, PBE, and PBE1 functionals.
Collecting results of the project (pseudopotentials and basis sets) on Web-pages.
Dr. Eugene Heifets,