Research Area

In the framework of Theoretical Quantum Chemistry, our major research interests lie in developing novel Quantum Chemical methodologies for treating strongly correlated molecular systems.The current key focus areas are:

Multi-Reference (MR) effects inclusive Single Reference (SR) Coupled Cluster (CC) theories for strongly correlated molecular systems.

Recently, we 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.

Methods beyond Quantum Chemistry 'Gold-standard' for structure and stability of molecular clusters.

Determination of molecular interaction energies requires accurate estimation of electronic correlation effects and dynamical screening of Coulomb interaction. We aim to develop sophisticated methods which can account both the effects in a balanced yet computationally inexpensive manner. Our recent studies suggest that such a method can be formulated at a cheaper computational scaling than the Gold-standard, without unduly sacrificing the accuracy. For hydrogen-bonded systems, the performance of our methods have been proved to be superior than all other existing methods and research is underway to assess its performance over different classes of molecular clusters.

We further tailor and apply these methods to study molecular bond dissociation, estimation of reaction energetics etc.

Other topics of our immediate interests include

Density Matrix Embedding theory for large molecules
Analytic Gradient and Linear Response Theories (LRT) for Molecular properties

On a longer term basis, we would explore areas like:

Thermal Cluster-Cumulant theory
Relativistic Quantum Chemistry

THEORETICAL MOLECULAR SCIENCE LABORATORY

DEPARTMENT OF CHEMISTRY, IIT BOMBAY

RESEARCH AREA

In the framework of Theoretical Quantum Chemistry, our major research interests lie in developing novel Quantum Chemical methodologies for treating strongly correlated molecular systems.The current key focus areas are:

RESEARCH AREA

In the framework of Theoretical Quantum Chemistry, our major research interests lie in developing novel Quantum Chemical methodologies for treating strongly correlated molecular systems.The current key focus areas are:

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