Related papers: High-Order Coupled Cluster Calculations Via Parall…

We have designed a new multi-scale approach for Strongly Correlated Systems by combining the Dynamical Cluster Approximation (DCA) and the recently introduced dual-fermion formalism. This approach employs an exact mapping from a real…

Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…

The method of sub-iteration, which was previously applied to the higher-order coupled cluster amplitude equations, is extended to the case of the coupled cluster $\Lambda$ equations. The sub-iteration procedure for the $\Lambda$ equations…

We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction…

We introduce a hybrid quantum-classical variational algorithm to simulate ground-state phase diagrams of frustrated quantum spin models in the thermodynamic limit. The method is based on a cluster-Gutzwiller ansatz where the wave function…

Lattice Gauge Theory is an integral part of particle physics that requires high performance computing in the multi-Tflops regime. These requirements are motivated by the rich research program and the physics milestones to be reached by the…

Symplectic integration methods based on operator splitting are well established in many branches of science. For Hamiltonian systems which split in more than two parts, symplectic methods of higher order have been studied in detail only for…

Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…

We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…

The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in…

Large-scale continuous variable (CV) cluster state is necessary in quantum information processing based on measurement-based quantum computing (MBQC). Specially, generating large-scale CV cluster state multiplexed in time domain is easier…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…

We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…

We propose a clustering-based generalized low rank approximation method, which takes advantage of appealing features from both the generalized low rank approximation of matrices (GLRAM) and cluster analysis. It exploits a more general form…

Ensemble clustering integrates a set of base clustering results to generate a stronger one. Existing methods usually rely on a co-association (CA) matrix that measures how many times two samples are grouped into the same cluster according…

Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…

This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…

Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…

Cluster algorithms for classical and quantum spin systems are discussed. In particular, the cluster algorithm is applied to classical O(N) lattice actions containing interactions of more than two spins. The performance of the multi-cluster…