Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: October 13-26, 2002
- I completed calculation of adiabatic surfaces for cubic and tetragonal phases of ZrO2 and
rock salt phase for SrO.
- I complited unit cell optimizations for monoclinic , and two orthorhombic phases of ZrO2, and tetragonal phase of PbO.
- 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:
- Computations of phase diagram for ZrO2 (monoclinic and 2
- Computations of phase diagram for PbO.
- Generation of a pseudopotential and a basis set for Y.
Dr. Eugene Heifets,