Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: November 10 - November 23, 2002
- I completed basis set optimization for Y and Ru.
- I complited computations of adiabatic profile for cubic phase of
Work in progress:
- Computations of phase diagram for ZrO2 (monoclinic and 2
- Computations of phase diagram for Y and Ru.
- Computations of tetragonal and rhombohedral phases of PbTiO3.
Dr. Eugene Heifets,