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


                                                                        term:  December 8, 2002-January 4, 2003

Completed tasks:

  1. I completed computations of adiabatic profiles  for hexagonal phase of Y and Ru metals.
  2. I build phase diagrams for Y and Ru metals.
  3. I build phase diagram for ZrO2 .
  4. I completed computations of adiabatic profiles for tetragonal  phase of PbTiO3 .

 

Work in progress:

Computations of  adiabatic profiles for  rhombohedral phase of PbTiO3.


 
 
 
 
 

 Dr. Eugene Heifets,

 01.08.2003