Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Shee, Avijit"'
Autor:
Reeves, Cian C., Harsha, Gaurav, Shee, Avijit, Zhu, Yuanran, Yang, Chao, Whaley, K Birgitta, Zgid, Dominika, Vlcek, Vojtech
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of the many-bo
Externí odkaz:
http://arxiv.org/abs/2405.08814
We develop a static quantum embedding scheme, utilizing projection equations to solve coupled cluster (CC) amplitudes. To reduce the computational cost (for example, of a large basis set calculation), we solve the local fragment problem using a high-
Externí odkaz:
http://arxiv.org/abs/2404.09078
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials and some i
Externí odkaz:
http://arxiv.org/abs/2311.12209
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 an impurity solver, capable of describing high
Externí odkaz:
http://arxiv.org/abs/2211.12680
We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar relativistic e
Externí odkaz:
http://arxiv.org/abs/2202.02252
Within the self-energy embedding theory (SEET) framework, we study coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system or environment present in the embedding construction. Our study reveal
Externí odkaz:
http://arxiv.org/abs/2107.07891
Publikováno v:
Phys. Rev. B 103, 155158 (2021)
We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-energy embedding theory (SEET) framework. We describe the details of our
Externí odkaz:
http://arxiv.org/abs/2012.15714
Publikováno v:
J. Chem. Theory Comput. 2021, 17, 6, 3583-3598
We report an implementation of the core-valence separation approach to the 4-component relativistic Hamiltonian based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD), for the calculation of relativistic core-ionizati
Externí odkaz:
http://arxiv.org/abs/2011.08549
Autor:
Saue, Trond, Bast, Radovan, Gomes, Andre Severo Pereira, Jensen, Hans Jørgen Aagaard, Visscher, Lucas, Aucar, Ignacio Agustın, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Faßhauer, Elke, Fleig, Timo, Halbert, Loıc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L., Nayak, Malaya K, Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
Publikováno v:
J. Chem. Phys. 152 (2020) 204104 (JCP Special Topic on Electronic Structure Software)
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
http://arxiv.org/abs/2002.06121
Autor:
Shee, Avijit, Zgid, Dominika
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 the one-particle Green's function from the couple
Externí odkaz:
http://arxiv.org/abs/1906.04079