Achintya Kumar Dutta

Associate Professor

Room 380, Chemistry Bldg.
achintya@chem.iitb.ac.in
+91 22 2576 7156
Group Web Page

Educational Background:

Ph.D.; National Chemical Laboratory, Pune.

M. Sc, Vishva Bharati University.

Professional Experience:

Post-doc; Max-Plank-Institute for Chemical Energy Conversion, Germany. 

Assistant Professor, IIT Bombay (December 2017 - April 2022).

Associate Professor, IIT Bombay (April 2022 - ).
Research Interest:

I am a theoretical chemist by training. I apply laws of quantum chemistry to study chemical properties of molecules. For that purpose I develop new theories and write computer programs for their mathematical modeling. I am one of the lead authors of the popular quantum chemistry software Package ORCA. My specific research interest are :

  • Development of lower scaling wave-function based methods.
  • Physics and chemistry of anions.
  • Simulation of X-ray spectroscopy.
Publications:
Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method
Somesh Chamoli, Xubo Wang, Chaoqun Zhang, Malaya K Nayak, Achintya Kumar Dutta
J. Chem. Theory Comput. 21, 9, 4532–4542 (2025)
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems
Sudipta Chakraborty, Tamoghna Mukhopadhyay, Malaya K Nayak, and Achintya Kumar Dutta
J. Chem. Phys. 162, 104106 (2025)
Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters
Karthik Gururangan, Achintya Kumar Dutta, and Piotr Piecuch
J. Chem. Phys. 162, 061101 (2025)
Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli, Malaya K Nayak, and Achintya Kumar Dutta
J. Chem. Phys. 162, 054115 (2025)
Impact of solvation on the electronic resonances in uracil
Divya Tripathi, Maneesh Pyla, Achintya Kumar Dutta, and Spiridoula Matsika
Phys. Chem. Chem. Phys., 27, 3588-3601 (2025)
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