Dipayan Datta

Affiliations: 
2019- Chemistry Iowa State University/Ames Lab (DOE) 
Area:
Electronic Structure Theory
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"Dipayan Datta"
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Publications

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Datta D, Gordon MS. (2023) 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. 19: 7640-7657
Zahariev F, Xu P, Westheimer BM, et al. (2023) The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055
Pham BQ, Carrington L, Tiwari A, et al. (2023) Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller-Plesset perturbation method. The Journal of Chemical Physics. 158
Galvez Vallejo JL, Tow GM, Maginn EJ, et al. (2023) Quantum Chemical Modeling of Propellant Degradation. The Journal of Physical Chemistry. A
Pham BQ, Datta D, Gordon MS. (2021) PDG: A Composite Method Based on the Resolution of the Identity. The Journal of Physical Chemistry. A. 125: 9421-9429
Datta D, Gordon MS. (2021) 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
Datta D, Saitow M, Sandhöfer B, et al. (2020) Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics. 153: 204101
Barca GMJ, Bertoni C, Carrington L, et al. (2020) Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102
Datta D, Gauss J. (2019) 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
Datta D, Kossmann S, Neese F. (2016) 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. 145: 114101
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