Related papers: Coupled Cluster Externally Corrected by Adaptive C…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
Active clustering aims to boost the clustering performance by integrating human-annotated pairwise constraints through strategic querying. Conventional approaches with semi-supervised clustering schemes encounter high query costs when…
The iteration dynamics of the coupled cluster equations exhibits a synergistic relationship among the cluster amplitudes. The iteration scheme may be viewed as a multivariate discrete-time propagation of nonlinearly coupled equations, which…
Identifying new user intents is an essential task in the dialogue system. However, it is hard to get satisfying clustering results since the definition of intents is strongly guided by prior knowledge. Existing methods incorporate prior…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
This paper presents a new approach to non-parametric cluster analysis called Adaptive Weights Clustering (AWC). The idea is to identify the clustering structure by checking at different points and for different scales on departure from…
The Projected Configuration Interaction (PCI) method starts from a collection of mean-field wave functions, and builds up correlated wave functions of good symmetry. It relies on the Generator Coordinator Method (GCM) techniques, but it…
We propose to use wavefunction overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to achieve balanced treatment of static and dynamic…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
Community detection is a central task in network analysis, with applications in social, biological, and technological systems. Traditional algorithms rely primarily on network topology, which can fail when community signals are partly…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
Composite adaptive control (CAC) that integrates direct and indirect adaptive control techniques can achieve smaller tracking errors and faster parameter convergence compared with direct and indirect adaptive control techniques. However,…
The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…