Generation of Pseudopotentials for

Quantum Mechanical Calculations with SeqQuest Code.

term: October 13-26, 2002

Completed tasks:

- I completed calculation of adiabatic surfaces for cubic and tetragonal phases of ZrO
_{2}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 ZrO
_{2}calculated with my version and the previous version of Zr pseudopotential and basis set.

Work in progress:

- Computations of phase diagram for ZrO
_{2}(monoclinic and 2 orthorhombic phases) - Computations of phase diagram for PbO.
- Generation of a pseudopotential and a basis set for Y.

Dr. Eugene Heifets,

10.15.2002