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Avijit Shee
Avijit Shee
Dirección de correo verificada de berkeley.edu
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The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 2020
2512020
Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb (–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically …
A Shee, T Saue, L Visscher, A Severo Pereira Gomes
The Journal of chemical physics 149 (17), 2018
742018
Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling
A Shee, L Visscher, T Saue
The Journal of Chemical Physics 145 (18), 2016
662016
Coupled cluster as an impurity solver for Green’s function embedding methods
A Shee, D Zgid
Journal of chemical theory and computation 15 (11), 6010-6024, 2019
462019
A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
A Shee, S Knecht, T Saue
Physical Chemistry Chemical Physics 17 (16), 10978-10986, 2015
382015
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
L Halbert, ML Vidal, A Shee, S Coriani, A Severo Pereira Gomes
Journal of Chemical Theory and Computation 17 (6), 3583-3598, 2021
352021
Testing self-energy embedding theory in combination with GW
TN Lan, A Shee, J Li, E Gull, D Zgid
Physical Review B 96 (15), 155106, 2017
292017
A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach
S Sen, A Shee, D Mukherjee
Molecular Physics 111 (16-17), 2625-2639, 2013
282013
4-Component relativistic calculations of L 3 ionization and excitations for the isoelectronic species UO 2 2+, OUN+ and UN 2
C South, A Shee, D Mukherjee, AK Wilson, T Saue
Physical Chemistry Chemical Physics 18 (31), 21010-21023, 2016
262016
Formulation and implementation of a unitary group adapted state universal multi-reference coupled cluster (UGA-SUMRCC) theory: Excited and ionized state energies
S Sen, A Shee, D Mukherjee
The Journal of Chemical Physics 137 (7), 2012
262012
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled Cluster Theory
Y Bouchafra, A Shee, F Réal, V Vallet, ASP Gomes
Physical review letters 121 (26), 266001, 2018
252018
DIRAC, a relativistic ab initio electronic structure program, release DIRAC19
ASP Gomes, T Saue, L Visscher, HJA Jensen, R Bast, IA Aucar, V Bakken, ...
Zenodo. https://doi. org/10.5281/zenodo 3572669, 2019
192019
Relativistic self-consistent : Exact two-component formalism with one-electron approximation for solids
CN Yeh, A Shee, Q Sun, E Gull, D Zgid
Physical Review B 106 (8), 085121, 2022
152022
Testing the Green's function coupled cluster singles and doubles impurity solver on real materials within the framework of self-energy embedding theory
CN Yeh, A Shee, S Iskakov, D Zgid
Physical Review B 103 (15), 155158, 2021
132021
Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians …
S Sen, A Shee, D Mukherjee
The Journal of Chemical Physics 148 (5), 2018
122018
Nuclear size effects in vibrational spectra
A Almoukhalalati, A Shee, T Saue
Physical Chemistry Chemical Physics 18 (22), 15406-15417, 2016
122016
Exploring coupled cluster Green’s function as a method for treating system and environment in Green’s function embedding methods
A Shee, CN Yeh, D Zgid
Journal of Chemical Theory and Computation 18 (2), 664-676, 2022
112022
DIRAC, a relativistic ab initio electronic structure program, release DIRAC17 (2017)
L Visscher, HJA Jensen, R Bast, T Saue, V Bakken, KG Dyall, S Dubillard, ...
See http://www. diracprogram. org, 2017
92017
Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences
A Shee, S Sen, D Mukherjee
Journal of Chemical Theory and Computation 9 (6), 2573-2590, 2013
62013
Recent advances in spin-free state-specific and state-universal multi-reference coupled cluster formalisms: A unitary group adapted approach
R Maitra, D Sinha, S Sen, A Shee, D Mukherjee
AIP Conference Proceedings 1456 (1), 81-96, 2012
32012
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Artículos 1–20