Dr. Rahul Maitra

    Assistant Professor

    Department of Chemistry

    Indian Institute of Technology Bombay

    Powai, Mumbai 400076


    Ph:   022-2576 7185     

    Fax: 022 -2576 7152

    Email: rmaitra[at]chem.iitb.ac.in

    Group Webpage

Academic Background

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. (2014-2015)

Ph.D: Indian Association for the Cultivation of Science, India (2013)

Professional Experience

Assistant Professor, IIT Bombay (March 2018 - )


Candidates interested to join the group to work on any of these topics for their Masters or Ph.D thesis are encouraged to contact me directly *.

Research Interests


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 (SR) wavefunction.
  • Analytic Gradient and Linear Response Theories (LRT) for Molecular properties

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

Representative Publications:

  • Correlation Effects beyond Coupled Cluster Singles and Doubles through Fock Matrix Dressing, R. Maitra and T. Nakajima, J. Chem. Phys. 147, 204108, 2017.

  • 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.