Related papers: Full Coupled-Cluster Reduction for Accurate Descri…
Guided by perturbative analysis, we improve the accuracy of Aufbau suppressed coupled cluster theory in simple single excitations, multi-configurational single excitations, and charge transfer excitations while keeping the cost of its…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited states. We find that the theory is highly resilient to…
We present a new linked cluster expansion for calculating properties of multiparticle excitation spectra to high orders. We use it to obtain the two-particle spectra for systems of coupled spin-half dimers. We find that even for weakly…
In this paper we investigate a particular possibility to extend C(1,3) conformal symmetry using Heisenberg operators, and a related possibility to extend conformal supersymmetry using parabose operators. The symmetry proposed is of a simple…
A strong-coupling expansion for models of correlated electrons in any dimension is presented. The method is applied to the Hubbard model in $d$ dimensions and compared with numerical results in $d=1$. Third order expansion of the Green…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
We tabulate angularly reduced fourth-order many-body corrections to matrix elements for univalent atoms, derived in [A. Derevianko and E.D. Emmons, Phys. Rev. A 65, 052115 (2002)]. In particular we focused on practically important diagrams…
Tensor network contraction on arbitrary graphs is a fundamental computational challenge with applications ranging from quantum simulation to error correction. While belief propagation (BP) provides a powerful approximation algorithm for…
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is…
Recently, within the context of the phase space coherent state path integral quantisation of constrained systems, John Klauder introduced a reproducing kernel for gauge invariant physical states, which involves a projection operator onto…
We suggest a new technique of the asymptotic heat kernel expansion for minimal higher derivative operators of a generic $2M$-th order, $F(\nabla)=(-\Box)^M+\cdots$, in the background field formalism of gauge theories and quantum gravity.…
The most general operator product expansion in conformal field theory is obtained using the embedding space formalism and a new uplift for general quasi-primary operators. The uplift introduced here, based on quasi-primary operators with…
We analyze the tensor network loop cluster expansion, introduced in [G. Park, J. Gray, and G. K.-L. Chan, Phys. Rev. B 112, 174310 (2025)] as a systematic correction to belief propagation, in the context of general quantum many-body…
In many instances one has to deal with parametric models. Such models in vector spaces are connected to a linear map. The reproducing kernel Hilbert space and affine- / linear- representations in terms of tensor products are directly…
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…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
While either spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S and the irreducible representation of the point-group is…
We show that the Zassenhaus decomposition for the exponential of the sum of two non-commuting operators, simplifies drastically when these operators satisfy a simple condition, called the no-mixed adjoint property. An important application…