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

 

                                                                        term:  May 12 - July 06, 2003
Completed tasks:
  1. I generated pseudopotentials for  Ga, In, Tl, Sn, As, Sb, Se, Cl, Br, I        
  2. I completed basis set optimizations  for  Rh, Pd,  Ir, Au, Ba.
  3. I completed Shell Model simulations of [111] surface structure for SrTiO3 .   
  4. I prepared two papers on Shell Model and ab initio simulations of O-terminated [110] surface of LaMnO3 for publication.

Work in progress: 

Basis set optimizations for Ca, Ga, In, Tl, Sn, As, Sb, Se, Cl, Br, I

 

 

Dr. Eugene Heifets,

 07.06.2003