Toby Zeng - University of Waterloo

Curriculum Vitae of Tao Zeng
calculations efficiently. Compared to other pseudopotential schemes, MCP has the character of retaining the inner
nodal structure for valence orbitals and the correct nodal structure is essential for the evaluation of SOC integrals. I
successfully incorporated SOC effect into MCP at the level of Douglas-Kroll (DK). This work opens a door to
efficient and accurate SOC modeling for the broad field of industrial catalysis and biochemical studies. It has been
demonstrated that the computational savings of this new method can be up to 20-fold, making the high level
theoretical studies on the heavy elements nano-clusters and biological systems possible. It is noteworthy that I have
implemented this new algorithm in the famous and widely used computational quantum chemistry program package
GAMESS-US. Please refer to the peer-reviewed papers 8-14 and 18 for my contributions to the development of
MCP.
Referee for Journals
1. Journal of Physical Chemistry A
2. Journal of Physics B: Atomic, Molecular & Optical Physics
3. Journal of Chemical Physics
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