Focal-point approach with pair-specific cusp correction for coupled-cluster theory
نویسندگان
چکیده
Abstract
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 کاملVibrational coupled cluster theory.
The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on c...
متن کاملStochastic coupled cluster theory.
We describe a stochastic coupled cluster theory which represents excitation amplitudes as discrete excitors in the space of excitation amplitudes. Reexpressing the coupled cluster (CC) equations as the dynamics of excitors in this space, we show that a simple set of rules suffices to evolve a distribution of excitors to sample the CC solution and correctly evaluate the CC energy. These rules ar...
متن کاملFOCAL POINT AND FOCAL K-PLANE
This paper deals with the basic notions of k-tautimmersions . These notions come from two special cases; that is, tight and taut immersions. Tight and taut based on high and distance functions respectively and their basic notions are normal bundle, endpoint map, focal point, critical normal. We generalize hight and distance functions to cylindrical function and define basic notions of k-taut ...
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: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0050054