منابع مشابه
Pair extended coupled cluster doubles.
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these pairs are permitted, can in many cases provide an accurate account of strong correlations, albeit at combinatorial computational cost. Recently, th...
متن کاملSynergy between pair coupled cluster doubles and pair density functional theory.
Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn-Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increa...
متن کاملRange-separated Brueckner coupled cluster doubles theory.
We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the long-range ring channel in the presence of a Bruckner renormalized one-body interaction and obtain ground-state energies with an accuracy of 0.001 a.u./electron ac...
متن کاملThe integral-direct coupled cluster singles and doubles model
An efficient and highly vectorized implementation of the coupled cluster singles and doubles ~CCSD! model using a direct atomic integral technique is presented. The minimal number of n processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the C...
متن کاملExcited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
We introduce an excited state theory for the optimized orbital coupled cluster doubles ~OO-CCD! and valence optimized orbital coupled cluster doubles ~VOO-CCD! models. The equations for transition energies are derived using a similarity transformed Hamiltonian. The effects of orbital relaxation are discussed. We present results for several single-reference molecules (H2O, CH2O, C2H4O, C2H4, BeO...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4921986