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


                                                                        term: November 24 - December 7, 2002

Completed tasks:

  1. I completed computations of adiabatic profiles  for a15, bcc, fcc, diamond, and sc phases of Y and Ru metals.
  2. I completed computations of adiabatic profiles for cubic  phase of PbTiO3

 

Work in progress:

  1. Building of phase diagram for ZrO2 .
  2. Computations of adiabatic profiles for the hexagonal phase of Y and Ru metals.
  3. Computations of  adiabatic profiles for tetragonal and rhombohedral phases of PbTiO3.


 
 
 
 
 

 Dr. Eugene Heifets,

 12.11.2002