相关论文: Generation of Spin-Adapted and Spin-Complete Subst…
In spin-adapted open-shell coupled cluster (CC) theory, the choice of spin-free spatial substitution operators is generally not unique. Due to an increasing linear dependence of the cluster operator (with increasing substitution level), the…
In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e. employs spatial…
This paper completes the construction of arbitrary order conformally invariant differential operators in higher spin spaces. Jan Slov\'{a}k has classified all conformally invariant differential operators on locally conformally flat…
We present a spin-free, size-extensive, and size-consistent coupled cluster method based on a generalised normal ordered exponential ansatz. This approach is a natural generalisation of single-reference coupled cluster theory for arbitrary…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or…
A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim. Acta, 79, 1-42, 1991). By increasing…
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using…
In this paper, we establish higher order Borel-Pompeiu formulas for conformally invariant fermionic operators in higher spin theory, which is the theory of functions on m-dimensional Euclidean space taking values in arbitrary irreducible…
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…
Under the spin-position decoupling approximation, a vector with a phase in 3D orientation space endowed with geometric algebra, substitutes the vector-matrix spin model built on the Pauli spin operator. The standard quantum operator-state…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
Evolution of composite spin-orbital order and coupled spin-orbital excitations is studied in a variety of $d^4$ systems with $n$=$4$ electrons in the $t_{2g}$ orbital sector using the generalised self-consistent + fluctuations approach for…
The spin-boson model is a widely used model for understanding the properties of a two-level open quantum system. Accurately describing its dynamics often requires going beyond the weak system-environment coupling approximation. However,…
We present a general-order spin-free formulation of the single-reference closed-shell coupled-cluster method. We show that the working equations of a fully biorthogonal contravariant projection formulation of the residual equations, as…
This paper studies a particular class of higher order conformally invariant dif- ferential operators and related integral operators acting on functions taking values in particular finite dimensional irreducible representations of the Spin…
We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with…
In two remarkable recent papers, hep-th/0610248 and hep-th/0610251, the complete planar perturbative expansion was proposed for the universal function of the coupling, f(g), appearing in the dimensions of high-spin operators of the N=4 SYM…
We design spin filters for particles with potentially arbitrary spin S (= 1/2, 1, 3/2,....) using a one-dimensional periodic chain of magnetic atoms as a quantum device. Describing the system within a tight-binding formalism we present an…
We present the calculation of the leading instanton contribution to the scaling dimensions of twist-two operators with arbitrary spin and to their structure constants in the OPE of two half-BPS operators in $\mathcal N=4$ SYM. For spin-two…