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pro vyhledávání: '"Lange, Malte F."'
Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of partitioned equa
Externí odkaz:
http://arxiv.org/abs/2105.11564
Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit. However,
Externí odkaz:
http://arxiv.org/abs/2103.06180
Publikováno v:
J. Chem. Theory Comput., 14, 4224 (2018)
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The comparison i
Externí odkaz:
http://arxiv.org/abs/1805.00043
Autor:
Lange, B. Markus, Fischedick, Justin T., Lange, Malte F., Srividya, Narayanan, Šamec, Dunja, Poirier, Brenton C.
Publikováno v:
Plant Physiology, 2017 Jan 01. 173(1), 456-469.
Externí odkaz:
https://www.jstor.org/stable/24876443
Publikováno v:
Journal of Chemical Physics; 8/28/20221, Vol. 155 Issue 8, p1-5, 5p
Akademický článek
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Publikováno v:
Journal of Chemical Theory and Computation; June 2018, Vol. 14 Issue: 8 p4224-4236, 13p