Publications by authors named "Dipayan Datta"

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Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives.
Dipayan Datta, Mark S Gordon

J Chem Theory Comput· November 2023

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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.
Federico Zahariev, Peng Xu, Bryce M Westheimer, Simon Webb, Jorge Galvez Vallejo, Dipayan Datta

J Chem Theory Comput· October 2023

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Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller-Plesset perturbation method.
Buu Q Pham, Laura Carrington, Ananta Tiwari, Sarom S Leang, Melisa Alkan, Dipayan Datta

J Chem Phys· April 2023

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Quantum Chemical Modeling of Propellant Degradation.
Jorge L Galvez Vallejo, Garrett M Tow, Edward J Maginn, Buu Q Pham, Dipayan Datta

J Phys Chem A· March 2023

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PDG: A Composite Method Based on the Resolution of the Identity.
Buu Q Pham, Dipayan Datta, Mark S Gordon

J Phys Chem A· October 2021

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A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model.
Dipayan Datta, Mark S Gordon

J Chem Theory Comput· August 2021

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Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory.
Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese

J Chem Phys· November 2020

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Recent developments in the general atomic and molecular electronic structure system.
Giuseppe M J Barca, Colleen Bertoni, Laura Carrington, Dipayan Datta, Nuwan De Silva

J Chem Phys· April 2020

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Psychological Problems and Cleft Lip and/or Palate.
Marcos Roberto Tovani-Palone, Dipayan Datta

Rev Fac Cien Med Univ Nac Cordoba· December 2019

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Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory.
Dipayan Datta, Jürgen Gauss

J Chem Theory Comput· March 2019

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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.
Dipayan Datta, Jürgen Gauss

J Chem Phys· July 2015

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Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties.
Dipayan Datta, Jürgen Gauss

J Chem Phys· September 2014

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Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure.
Marcel Nooijen, Ondřej Demel, Dipayan Datta, Liguo Kong, K R Shamasundar

J Chem Phys· February 2014

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A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches.
Dipayan Datta, Jürgen Gauss

J Chem Theory Comput· June 2013

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Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.
Ondřej Demel, Dipayan Datta, Marcel Nooijen

J Chem Phys· April 2013

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Multireference equation-of-motion coupled cluster theory.
Dipayan Datta, Marcel Nooijen

J Chem Phys· November 2012

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Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: development and applications.
Sanghamitra Das, Shubhrodeep Pathak, Dipayan Datta, Debashis Mukherjee

J Chem Phys· April 2012

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A state-specific partially internally contracted multireference coupled cluster approach.
Dipayan Datta, Liguo Kong, Marcel Nooijen

J Chem Phys· June 2011

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The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory.
Dipayan Datta, Debashis Mukherjee

J Chem Phys· February 2011

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Comparative study of multireference perturbative theories for ground and excited states.
Mark R Hoffmann, Dipayan Datta, Sanghamitra Das, Debashis Mukherjee, Agnes Szabados

J Chem Phys· November 2009

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An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.
Dipayan Datta, Debashis Mukherjee

J Chem Phys· July 2009

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