Avijit Shee
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Explore the profile of Avijit Shee including associated specialties, affiliations and a list of published articles.
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Articles
16
Citations
51
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Recent Articles
1.
Wen M, Abraham V, Harsha G, Shee A, Whaley K, Zgid D
J Chem Theory Comput
. 2025 Feb;
21(5):2815-2816.
PMID: 39965205
No abstract available.
2.
Shee A, Faulstich F, Whaley K, Lin L, Head-Gordon M
J Chem Phys
. 2024 Oct;
161(16).
PMID: 39445617
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational...
3.
Wen M, Abraham V, Harsha G, Shee A, Whaley K, Zgid D
J Chem Theory Comput
. 2024 Apr;
20(8):3109-3120.
PMID: 38573104
We test the performance of self-consistent and several representative implementations of vertex-corrected (Γ). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials and some...
4.
Shee A, Yeh C, Peng B, Kowalski K, Zgid D
J Phys Chem Lett
. 2023 Mar;
14(9):2416-2424.
PMID: 36856741
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called...
5.
Shee A, Yeh C, Zgid D
J Chem Theory Comput
. 2022 Jan;
18(2):664-676.
PMID: 34989565
Within the self-energy embedding theory (SEET) framework, we study the coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system or the...
6.
Halbert L, Vidal M, Shee A, Coriani S, Pereira Gomes A
J Chem Theory Comput
. 2021 May;
17(6):3583-3598.
PMID: 33944570
We report an implementation of the core-valence separation approach to the four-component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD) for the calculation of relativistic core-ionization potentials and...
7.
Saue T, Bast R, Pereira Gomes A, Jensen H, Visscher L, Aucar I, et al.
J Chem Phys
. 2020 Jun;
152(20):204104.
PMID: 32486677
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction,...
8.
Shee A, Zgid D
J Chem Theory Comput
. 2019 Sep;
15(11):6010-6024.
PMID: 31518129
We investigate the performance of Green's function coupled cluster singles and doubles (CCSD) method as a solver for Green's function embedding methods. To develop an efficient CC solver, we construct...
9.
Bouchafra Y, Shee A, Real F, Vallet V, Pereira Gomes A
Phys Rev Lett
. 2019 Jan;
121(26):266001.
PMID: 30636145
A subsystem approach for obtaining electron binding energies in the valence region is presented and applied to the case of halide ions (X^{-},X=F-At) in water. This approach is based on...
10.
Shee A, Saue T, Visscher L, Pereira Gomes A
J Chem Phys
. 2018 Nov;
149(17):174113.
PMID: 30409011
We report in this paper an implementation of a 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential, electron affinity, and...