Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: October 27-November 9, 2002
- I completed generation of pseudopotentials for Y and Ru.
- I tested dependence of stresses for SrO computed by SeqQuest code on
occupation numbers in Sr atomic file.
- I build phase diagram for ZrO2, based on Dr. B. Merinov's
computations of adiabatic profiles with previous generation of Zr
pseudopotential and basis set.
- Together with Dr. T. Jacob I built phase diagram for Pt, based on
his ab initio computations of adiabatic profiles.
- I completed optimization of atomic positions and unit cell for monoclinic
and 2 orthorhombic phases of ZrO2.
Work in progress:
- Computations of phase diagram for ZrO2 (monoclinic and 2
- Computations of phase diagram for PbO.
- Basis set optimization for Y and Ru.
Dr. Eugene Heifets,