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Academic Qualifications
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Degree
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Year
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Granting Institution
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B.Sc. (Physics, Chemistry,
Mathematics)
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1981
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Kanpur University, Kanpur, India
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M.Sc. (Physics)
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1984
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Indian Institute of Technology
Kanpur, India
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M.S. (Physics)
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1987
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University of Washington,
Seattle, Washington U.S.A.
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Ph.D. (Physics)
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1991
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Utah State University, Logan,
Utah, U.S.A.
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My current research is primarily concerned with the theory of
the electronic structure of molecules, clusters, and bulk as
well as reduced-dimensional (1D and 2D) periodic systems. A
brief description is as follows:
1. First-principles studies of the electronic structure and
optical properties of atomic clusters and fullerenes using the
the wave-function-based methodologies such as the configuration
interaction (CI) and coupled-cluster method (CCM), and also
density-functional theory (DFT).
2. Electronic structure and optical properties of \pi
-conjugated systems such as polycyclic aromatic hydrocarbons
(PAHs), conjugated polymers, and graphene quantum dots (GQDs).
Lately, I have also been interested in \pi -electron systems
involving hetero atoms such boron-nitrogen, silicon-carbon,
carbon-sulfur, etc. We use the following electronic structure
approaches to study these: (a) Pariser-Parr-Pople (PPP) model
based configuration-interaction (CI) approach, and (b)
time-dependent DFT (TDDFT).
3. First-principles DFT-based studies of the electronic,
magnetic and optical properties of vacancies and substitutional
defects in 3D bulk semiconductors.
4. Over the last couple of decades, a large number of strictly
2D materials such as graphene, transition-metal dichalcogenides,
chromium trihalides, etc., have been synthesized which have very
interesting tranport, magnetic, and optical properties. Using
the first-principles DFT, in several of our works, we have
studied the impurities and defects in these systems from the
point of view of “defect engineering”, i.e., utilizing the
defects for useful device applications. We have also
computationally predicted a few novel 2D materials.
5. Given their large surface to volume ratio, 2D materials also
have tremendous possibilities of applications in hydrogen
storage, chemical catalysis, and sensing of polluting gases.
Recently, in our group, we have performed several calculations
in these areas using the first-principles DFT based approaches.
Additionally, we have also explored their possible applications
in solar cells.
I obtained my Ph. D. in the field of theoretical atomic
many-body physics by calculating the electric dipole moment of
Rb atom due to various possible parity and time-reversal
violating interactions. For the purpose, first principles
Dirac-equation-based many-electron calculations were carried out
employing state-of-the-art many-body techniques. Furthermore,
for my Ph. D. thesis I also developed a coupled-cluster method
based linear-response formalism to compute the expectation
values of one-electron operators. For my first post-doctoral
position at the Idaho National Engineering Laboratory, I worked
towards developing relativistic effective core potentials for
Dirac equation-based many-electron calculations on atoms. During
my post-doctoral years in Max-Planck Institutes in Stuttgart and
Dresden, I worked on developing an ab initio formalism for
performing many-particle calculations on solids, employing the
Wannier functions. During my final post-doctoral position in the
University of Arizona during 1998-99, I worked on the
calculation of the optical properties of conjugated polymers.
Postdocs
Ph.D. Students
Postdocs
Ph.D. Students