Postdoctoral Research Associate: RIKEN-AICS, Japan (2017-2018)
Postdoctoral Research Associate: Cornell University, U.S.A. (2015-2016)
Postdoctoral Research Associate: Princeton University, U.S.A.
Ph.D: Indian Association for the Cultivation of Science, India (2013)
Assistant Professor, IIT Bombay (March 2018 - )
In the framework of Theoretical Quantum Chemistry, my major research
interests lie in developing novel Quantum Chemical methodologies for
treating strongly correlated molecular systems.The key focus areas are:
- Multi-Reference (MR) Coupled Cluster (CC) theories for strongly
correlated molecular systems.
- Capturing the essence of MR scenarios starting from Single-Reference
- Analytic Gradient and Linear Response Theories (LRT) for Molecular
Recently, I have developed a suite of highly accurate yet simple and
computationally efficient single determinant based theories in the Coupled
Cluster (CC) framework for handling strongly correlated molecular systems
via a new wavefunction Ansatz. Pilot applications show very promising
results. Further theoretical developments and extensive applications to
molecular and condensed phased systems of these methods would be one of the
major thrust areas of my group in near future.
On a longer term basis, I would explore areas like
- Thermal Cluster-Cumulant theory
- Relativistic Quantum Chemistry
- Correlation Effects beyond Coupled Cluster Singles and Doubles through
Fock Matrix Dressing, R. Maitra and T. Nakajima, J. Chem. Phys. 147,
- A Coupled Cluster Theory with Iterative Inclusion of Triple
Excitations and Associated Equation of Motion Formulation for Excitation
Energy and Ionization Potential, R. Maitra, Y. Akinaga and T. Nakajima, J.
Chem. Phys. 147, 074103, 2017.
- Aspects of Size-Extensivity in Unitary Group Adapted Multi-Reference
Coupled Cluster Theories: The Role of Cumulant Decomposition of Spin-free
Reduced Density Matrices, R. Maitra, D. Sinha, S. Sen and D. Mukherjee,
Theor. Chem. Acc. 133, 1522, 2014.
- Generalized Antisymmetric Ordered Products, Generalized Normal Ordered
Products, Ordered and Ordinary Cumulants and Their Use in Many Electron
Correlation Problem, D. Sinha, R. Maitra and D. Mukherjee, Comp. and Theo.
Chem. 1003, 62 2013.
- Development and Applications of a Unitary Group Adapted State Specific
Multi-Reference Coupled Cluster Theory with Internally Contracted Treatment
of Inactive Double Excitations, D. Sinha, R. Maitra and D. Mukherjee, J.
Chem. Phys. 137, 094104, 2012.
- Unitary Group Adapted State-Specific Multi-Reference Coupled Cluster
(UGA-SSMRCC) Theory: Formulation and Pilot Numerical Applications, R.
Maitra, D. Sinha and D. Mukherjee, J. Chem. Phys. 137, 024104, 2012.