Publications by authors named "Avijit Shee"

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Correction to "Comparing Self-Consistent and Vertex-Corrected (Γ) Accuracy for Molecular Ionization Potentials".
Ming Wen, Vibin Abraham, Gaurav Harsha, Avijit Shee, K Birgitta Whaley

J Chem Theory Comput· March 2025

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Real-time propagation of adaptive sampling selected configuration interaction wave functions.
Avijit Shee, Zhen Huang, Martin Head-Gordon, K Birgitta Whaley

J Chem Phys· March 2025

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A static quantum embedding scheme based on coupled cluster theory.
Avijit Shee, Fabian M Faulstich, K Birgitta Whaley, Lin Lin, Martin Head-Gordon

J Chem Phys· October 2024

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Comparing Self-Consistent and Vertex-Corrected (Γ) Accuracy for Molecular Ionization Potentials.
Ming Wen, Vibin Abraham, Gaurav Harsha, Avijit Shee, K Birgitta Whaley

J Chem Theory Comput· April 2024

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Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory.
Avijit Shee, Chia-Nan Yeh, Bo Peng, Karol Kowalski, Dominika Zgid

J Phys Chem Lett· March 2023

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Exploring Coupled Cluster Green's Function as a Method for Treating System and Environment in Green's Function Embedding Methods.
Avijit Shee, Chia-Nan Yeh, Dominika Zgid

J Chem Theory Comput· February 2022

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Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian.
Loïc Halbert, Marta L Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes

J Chem Theory Comput· June 2021

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The DIRAC code for relativistic molecular calculations.
Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa Jensen, Lucas Visscher, Avijit Shee

J Chem Phys· May 2020

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Coupled Cluster as an Impurity Solver for Green's Function Embedding Methods.
Avijit Shee, Dominika Zgid

J Chem Theory Comput· November 2019

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Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory.
Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes

Phys Rev Lett· December 2018

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Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states.
Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes

J Chem Phys· November 2018

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Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.
Sangita Sen, Avijit Shee, Debashis Mukherjee

J Chem Phys· February 2018

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Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling.
Avijit Shee, Lucas Visscher, Trond Saue

J Chem Phys· November 2016

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4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.
Christopher South, Avijit Shee, Debashis Mukherjee, Angela K Wilson, Trond Saue

Phys Chem Chem Phys· August 2016

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Nuclear size effects in vibrational spectra.
Adel Almoukhalalati, Avijit Shee, Trond Saue

Phys Chem Chem Phys· June 2016

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A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers.
Avijit Shee, Stefan Knecht, Trond Saue

Phys Chem Chem Phys· April 2015

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Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences.
Avijit Shee, Sangita Sen, Debashis Mukherjee

J Chem Theory Comput· June 2013

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Formulation and implementation of a unitary group adapted state universal multi-reference coupled cluster (UGA-SUMRCC) theory: excited and ionized state energies.
Sangita Sen, Avijit Shee, Debashis Mukherjee

J Chem Phys· August 2012

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