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pro vyhledávání: '"Abraham, Vibin"'
Autor:
Abraham, Vibin
Strongly correlated systems have been a major challenge for a long time in the field of theoretical chemistry. For such systems, the relevant portion of the Hilbert space scales exponentially, preventing efficient simulation on large systems. However
Externí odkaz:
http://hdl.handle.net/10919/107559
Autor:
Iskakov, Sergei, Yeh, Chia-Nan, Pokhilko, Pavel, Yu, Yang, Zhang, Lei, Harsha, Gaurav, Abraham, Vibin, Wen, Ming, Wang, Munkhorgil, Adamski, Jacob, Chen, Tianran, Gull, Emanuel, Zgid, Dominika
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the WeakCoupling module o
Externí odkaz:
http://arxiv.org/abs/2406.18479
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an unbiased and
Externí odkaz:
http://arxiv.org/abs/2406.18077
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in the groun
Externí odkaz:
http://arxiv.org/abs/2403.03961
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we present a re
Externí odkaz:
http://arxiv.org/abs/2401.11303
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
In a recent paper [JCTC, 2020, 16, 6098], we introduced a new approach for accurately approximating full CI ground states in large electronic active-spaces, called Tensor Product Selected CI (TPSCI). In TPSCI, a large orbital active space is first pa
Externí odkaz:
http://arxiv.org/abs/2303.02232
Autor:
Kumar, Ashutosh, Asthana, Ayush, Abraham, Vibin, Crawford, T. Daniel, Mayhall, Nicholas J., Zhang, Yu, Cincio, Lukasz, Tretiak, Sergei, Dub, Pavel A.
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear response (qLR) th
Externí odkaz:
http://arxiv.org/abs/2301.06260
Autor:
Asthana, Ayush, Kumar, Ashutosh, Abraham, Vibin, Grimsley, Harper, Zhang, Yu, Cincio, Lukasz, Tretiak, Sergei, Dub, Pavel A., Economou, Sophia E., Barnes, Edwin, Mayhall, Nicholas J.
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated on present-
Externí odkaz:
http://arxiv.org/abs/2206.10502
Autor:
Abraham, Vibin, Mayhall, Nicholas J.
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled electron pair ap
Externí odkaz:
http://arxiv.org/abs/2206.02333