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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 Method Developments for Computational Chemistry
• Computational Catalyst Design
• Computational Simulations of Molecular Spectra

Research in our group focuses on developing accurate ab initio quantum mechanical approaches for elucidating the electronic structure of molecules and for determining the correlation between electronic structure and experimentally observed molecular spectra. We are particularly interested in transition metal compounds containing partially filled metal d/f shells, the electronic structure of which is dominated by strong electron correlation effects. Despite being widely successful with organic molecules, the commonly used electronic structure methods fall short in modelling strong correlation adequately. Our goal is to develop wave-function based multi-configurational methods that can accurately capture strong electron correlation effects within affordable computational costs. These methods will be applied to study excited state photochemical processes as well as to predict the efficiencies novel catalysts for chemical processes of industrial importance. We are also interested in developing high-performance computing algorithms for state-of-the-art CPU-GPU based heterogeneous computing architectures to enable applications of our quantum mechanical methods to large molecular systems of chemical and biological relevance, which typically consist of a few hundred atoms. We are seeking motivated students who wish to gain expertise in theory and computation.    

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.