Synergy between pair coupled cluster doubles and pair density functional theory
نویسندگان
چکیده
منابع مشابه
Synergy 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 کاملPair 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 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 کاملEscaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory.
In the standard interpretation of spin-density functional theory, a self-consistent Kohn-Sham calculation within the local spin density (LSD) or generalized gradient approximation (GGA) leads to a prediction of the total energy E, total electron density n(r) =n~(r)+n ~(r), and spin magnetization density m(r)=n~(r) —n~(r). This interpretation encounters a serious symmetry dilemma" for H2, Cr2, a...
متن کاملOn-Top Pair-Density Interpretation of Spin Density Functional Theory, with Applications to Magnetism
Ž . The on-top pair density P r, r gives the probability that one electron will be found on top Ž . of another at position r. We find that the local spin density LSD and generalized Ž . gradient GGA approximations for exchange and correlation predict this quantity with remarkable accuracy. We show how this fact and the usual sum-rule arguments explain the success of these approximations for rea...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4906607