Report on 
Generation of Pseudopotentials for 
Quantum Mechanical Calculations with SeqQuest Code.


                                                                        term:   September 15 - October 26, 2003
Completed tasks:

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 PbTiO 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,