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Professional Experience

Postdoc, Ames National Laboratory

Postdoc, Max-Planck Institute for Coal Research, Germany

Alexander von Humboldt Research Fellow, Johannes Gutenberg-Universität Mainz, Germany

Education

Ph.D., Indian Association for the Cultivation of Science, Kolkata, India

Research

• Theoretical and Computational Chemistry
• Quantum-chemical method developments for computational chemistry
• Computational simulations of chemical processes in excited states

Research in our group focuses on developing and applying accurate quantum mechanics-based methods for elucidating the electronic structure of molecules and for determining the correlation between molecule’s electronic structure and experimentally observed chemical properties. These methods enable us to gain insights into the physical effects governing chemical phenomena and to predict chemical properties with high accuracy, when an experiment is not feasible. Applications of our methods cover a wide range of interdisciplinary areas of chemistry including simulations of chemical processes in excited electronic states, photochemical processes, and the assessment of the role of non-covalent interactions in driving chemical reactions in solutions as well as at surfaces and interfaces (such as in heterogeneous catalysis). 

Another focus of our research is to develop high-performance computing algorithms for state-of-the-art CPU-GPU based heterogeneous platforms to enable quantum-chemical simulations involving large and complex molecular systems of chemical and biological relevance. We are looking for graduate and undergraduate students with a background in physical chemistry, who are interested in theory, coding and computation. Students with physics, mathematics, and computer science backgrounds are also welcome to apply.

Selected Publications

Datta, D.; Gauss, J. Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory. Journal of Chemical Theory and Computation, 2019, 15(3), 1572–1592. 

Datta, D.; Gordon, M. S. Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives. Journal of Chemical Theory and Computation, 2023, 19(21), 7640–7657. 

Datta, D.; Gordon, M. S. A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model. Journal of Chemical Theory and Computation, 2021, 17(8), 4799-4822. 

Datta, D.; Kossmann, S.; Neese, F. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics, 2016, 145(11), 114101. 

Datta, D.; Gauss, J. Communication: Spin densities within a unitary group-based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. The Journal of Chemical Physics, 2015, 143(1), 011101. 

Datta, D.; Nooijen, M. Multireference equation-of-motion coupled cluster theory. The Journal of Chemical Physics, 2012, 137(20), 204107. 

Datta, D.; Kong, L.; Nooijen, M. A state-specific partially internally contracted multireference coupled cluster approach. The Journal of Chemical Physics, 2011, 134(21), 214116.