Researcher interests: Development of time-dependent density functional methods for studying electron dynamics in molecules and clusters, such as excitation energies, electron transmission probabilities through thin films and layers. Quantum Monte Carlo methods for high precision first principle computation of the electronic structure of molecules and molecular properties, such as spectroscopic constants, heats of formation.
FACULTY / SCHOOL: Faculty of Science
DEPARTMENT: The Institute of Chemistry
Selected Publications
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014)|
Taylor and Francis online|
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Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method (2010)|
APS Physics|
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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory (2009)|
ACS publication|
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