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


                                                                        term: October 13-26, 2002

Completed tasks:

  1. I completed calculation of adiabatic surfaces for cubic and tetragonal phases of ZrO2 and rock salt phase for  SrO.
  2. I complited unit cell optimizations for monoclinic , and two orthorhombic phases of ZrO2, and tetragonal phase of PbO. 
  3. I showed that changes in basis sets are responsible for difference in atomization energies for cubic ZrO2 calculated with my version and the previous version of Zr pseudopotential and basis set.

Work in progress:

  1. Computations of phase diagram for ZrO2 (monoclinic and 2 orthorhombic phases)
  2. Computations of phase diagram for PbO.
  3. Generation of a pseudopotential and a basis set for Y.


 
 
 
 
 

 Dr. Eugene Heifets,

 10.15.2002