Results 1 to 10 of about 3,357,696 (317)

On the distinguishable cluster approximation for triple excitations [PDF]

Journal of Chemical Physics, 2019
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve results of the ...
Kats, Daniel, Köhn, Andreas
core   +2 more sources

Study of multiband disordered systems using the typical medium dynamical cluster approximation [PDF]

, 2015
We generalize the typical medium dynamical cluster approximation to multiband disordered systems. Using our extended formalism, we perform a systematic study of the non-local correlation effects induced by disorder on the density of states and the ...
Berlijn, Tom, Ekuma, Chinedu, Jarrell, Mark, Ku, Wei, Moore, C., Moreno, Juana, Tam, Ka-Ming, Terletska, Hanna, Zhang, Yi   +8 more
core   +5 more sources

Variational cluster approximation to the thermodynamics of quantum spin systems

New Journal of Physics, 2014
We derive a variational cluster approximation for Heisenberg spin systems at finite temperature based on the ideas of the self-energy functional theory by Potthoff for fermionic and bosonic systems with local interactions.
S Filor, T Pruschke
doaj   +2 more sources

The Dynamical Cluster Approximation: Non-Local Dynamics of Correlated Electron Systems [PDF]

, 1999
We recently introduced the dynamical cluster approximation(DCA), a new technique that includes short-ranged dynamical correlations in addition to the local dynamics of the dynamical mean field approximation while preserving causality.
A. Georges, A. Georges, A. Gonis, A. Schiller, A.L. Chen, C.M. Varma, D. Duffy, D.F. Elliot, E. Müller-Hartmann, G. Baym, G. Baym, H. DeRaedt, H. R. Krishnamurthy, J. L. Smith, J.C. Ward, M. H. Hettler, M. H. Hettler, M. Jarrell, M. Jarrell, M. Mukherjee, M. Suzuki, M.P. Pasternak, N.E. Bickers, P. de Vries, P. de Vries, P. de Vries, P.G.J. van Dongen, Q. Si, T. Pruschke, U. Brandt, U. Brandt, U. Brandt, W. Metzner, Y. Zha   +33 more
core   +5 more sources

Spin state transition in LaCoO3 by variational cluster approximation [PDF]

, 2009
The variational cluster approximation is applied to the calculation of thermodynamical quantities and single-particle spectra of LaCoO3. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of
J. C. Slater, J. S. Griffith, M. Potthoff, R. Eder   +3 more
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Dynamical cluster approximation study of electron localization in the extended Hubbard model [PDF]

Physical review B, 2021
We perform a detailed study of the phase transitions and mechanisms of electron localization in the extended Hubbard model using the dynamical cluster approximation on a 2× 2 cluster. We explore the interplay of charge order and Mott physics.
H. Terletska, S. Iskakov, T. Maier, E. Gull   +3 more
semanticscholar   +1 more source

Theoretical study on the interaction of polychlorotrifluoroethylene fragments with graphene-like planes

Хімія, фізика та технологія поверхні, 2023
The interaction of graphene with fragments of polychlorotrifluoroethylene (PCTFE) has been studied by quantum chemistry methods. Within the frameworks of the density functional theory with B3LYP exchange-correlation functional, 6-31G(d,p) basis set and ...
Yu. V. Hrebelna, E. M. Demianenko, M. I. Terets, A. G. Grebenyuk, Yu. I. Sementsov, N. V. Sigareva, S. M. Makhno, M. T. Kartel   +7 more
doaj   +1 more source

Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states.

Journal of Chemical Physics, 2021
The distinguishable cluster approximation for triple excitations has been applied to calculate thermochemical properties and excited states involving closed-shell and open-shell species, such as small molecules, 3d transition metal atoms, ozone, and an ...
Thomas Schraivogel, D. Kats
semanticscholar   +1 more source

A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane

Хімія, фізика та технологія поверхні, 2022
It is known that the addition of a small amount of carbon nanomaterials significantly improves the mechanical properties of composites with a metal matrix.
E. M. Demianenko, M. I. Terets, L. M. Ushakova, S. V. Zhuravskyi, Yu. I. Sementsov, V. V. Lobanov, O. V. Filonenko, V. S. Kuts, A. G. Grebenyuk, M. T. Kartel   +9 more
doaj   +1 more source

Quantum-chemical studies of the interaction of partially oxidized graphene-like planes with each other

Фізика і хімія твердого тіла, 2023
Using the methods of quantum chemistry, the energy effects of the interaction of partially oxidized graphene-like planes with each other and the effect on this characteristic of the nature of the functional groups present in the oxidized graphene-like ...
Y.V. Hrebelna, E.M. Demianenko, M.I. Terets, Y.I. Sementsov, V.V. Lobanov, A.G. Grebenyuk, V.S. Kuts, S.V. Zhuravskyi, O.V. Khora, M.T. Kartel   +9 more
doaj   +1 more source