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


                                                                        term: November 10 - November 23, 2002

Completed tasks:

  1. I completed basis set optimization  for Y and Ru.
  2. I complited computations of adiabatic profile for cubic  phase of PbTiO3

 

Work in progress:

  1. Computations of phase diagram for ZrO2 (monoclinic and 2 orthorhombic phases).
  2. Computations of phase diagram for Y and Ru.
  3. Computations of  tetragonal and rhombohedral phases of PbTiO3.


 
 
 
 
 

 Dr. Eugene Heifets,

 11.27.2002