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"The thing that doesn't fit is the thing that's the most interesting: the part that doesn't go according to what you expected."
~Richard P. Feynman
Dr. Swastika Banerjee
Dr. Swastika Banerjee
Assistant Professor, Computational Laboratory for Energy ApplicatioN (CLEAN), Department of Chemistry, IIT Roorkee
Postdoctoral Associate, University of Luxembourg, Luxembourg, Aug, 2021-Mar, 2022
Postdoctoral Associate, University of California San Diego, USA, Mar, 2019-July, 2021
Postdoctoral Researcher & Affiliate, Lawrence Berkeley National Laboratory, USA, and Shenzhen University, China, Jul, 2017-Feb, 2019
Research Associate, Jawaharlal Nehru Center For Advanced Scientific Research, India, Jan, 2017-Jun, 2017
Ph.D. Computational Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), India, 2011 - 2017
Master of Science, Indian Institute of Technology Kharagpur, India, 2009 - 2011
Bachelor of Science, Chemistry(Hons.), Vivekananda Mahavidyalaya, The University of Burdwan
Capabilties Statement
Theoretical Models and Methods
Theoretical Models and Methods
Non-adiabatic Molecular Dynamics & Boltzmann Transport Formalism
Density Functional Theory (DFT) & Density Functional Perturbation Theory (DFPT)
Conceptual Density Functional Theory based reactivity descriptors (Local, Non-local and Global)
Time-Dependent Density Functional Theory (TDDFT)
Data-driven materials design & analysis : Materials Project
Classical, ab-initio and Machine Learning molecular dynamics simulations
Experience with Home-grown code
Experience with Home-grown code
Python Materials Genomics (pymatgen) materials analysis package, PWmat: Plane Wave Density Functional Theory Simulations Based on GPU, Fortran-90 code for implementation of Boltzmann Transport Formalism
Density Functional Theory based Softwares
Density Functional Theory based Softwares
VASP, Quantum Espresso, SIESTA, CP2K, Gaussian (g03/g09), GROMACS and LAMMPS
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