Related papers: Spin-free Generalised Normal Ordered Coupled Clust…
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…
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…
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…
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively…
We apply the microscopic coupled-cluster method (CCM) to the spin-$1\over2$ $XXZ$ models on both the one-dimensional chain and the two-dimensional square lattice. Based on a systematic approximation scheme of the CCM developed by us…
We introduce a generic scheme to perform non-perturbative linked cluster expansions in long-range ordered quantum phases. Clusters are considered to be surrounded by an ordered reference state leading to effective edge-fields in the exact…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
A rigorous generation of spin-adapted (spin-free) substitution operators for high spin ($S=S_z$) references of arbitrary substitution order and spin quantum number $S$ is presented. The generated operators lead to linearly independent but…
We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a…
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…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
Motivated by the idea of using simple macroscopic examples to illustrate the physics of complex systems, we modify a historic experimental setup in which interacting floating magnets spontaneously self-assemble into ordered clusters. By…
In this article, we present new results of high-order coupled cluster method (CCM) calculations, based on a N\'eel model state with spins aligned in the $z$-direction, for both the ground- and excited-state properties of the spin-half {\it…
For theoretical description of pseudospin systems with essential short-range and long-range interactions we use the method based on calculations of the free energy functional with taking into account the short-range interactions within the…
We propose a generalization of the linked-cluster expansions to study driven-dissipative quantum lattice models, directly accessing the thermodynamic limit of the system. Our method leads to the evaluation of the desired extensive property…
This is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implementations of the general-order partial-spin adaptation (PSA)…
We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) by employing the ensemble normal ordering of Mukherjee and Kutzelnigg [W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitations of the primary reference and using them to change the…