Office of Science
Photo of Niri Govind

Niri Govind

Scientist IV, WR Wiley Environmental Molecular Sciences Laboratory, MSC Performance Software

P.O. Box 999, K8-91
Richland, WA 99352
Work: (509) 371-6160 Fax: (509) 371-6445 Updated: August 2, 2010

Current Activities and Projects

Current: Developer of the Gaussian basis set DFT, TDDFT and properties modules in NWChem.
Accurate embedded-cluster modeling of insulators: applications to metal-oxide surface chemistry & surface excitation processes.
Excited state studies of chromophores using DFT/TDDFT.
Real-time TDDFT

Research Interests

Development of methods and algorithms in electronic structure theory (DFT, TDDFT).
Applications of DFT/TDDFT to problems in catalysis, interfacial science, excited-state studies in molecules and materials.
Efficient geometry optimization and transition state search algorithms.
Real-time TDDFT
Embedding methods
Multi-physics modeling in materials science.
Orbital-free DFT.
Linear-scaling methods in DFT.

Past Experience

Scientist, Research & Development, Accelrys, Inc, San Diego, CA, USA, 2000-2007
Postdoctoral Fellow, University of California, Los Angeles, CA, USA, 1997-2000
Graduate Research Assistant, McGill University, Montreal, Quebec, Canada


Ph.D., Physics, McGill University, Montreal, Canada
M.S., Physics, Indian Institute of Technology, Madras, India

EMSL Publications >View All EMSL Publications

Synergistic Activities

Past: Significant contributions to widely used electronic structure program packages: DMol3, CASTEP, ONETEP, VAMP

Referee: Physical Review, Journal of Chemical Physics, Journal of Physical Chemistry, Chemical Physics Letters, Inorganic Chemistry