Related papers: Coupled Cluster Externally Corrected by Adaptive C…
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Connectionist temporal classification (CTC) and attention-based encoder decoder (AED) joint training has been widely applied in automatic speech recognition (ASR). Unlike most hybrid models that separately calculate the CTC and AED losses,…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence…
In this paper a variant of the classical hierarchical cluster analysis is reported. This agglomerative (bottom-up) cluster technique is referred to as the Adaptive Mean-Linkage Algorithm. It can be interpreted as a linkage algorithm where…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
Control co-design (CCD) is a technique for improving the closed-loop performance of systems through the coordinated design of both plant parameters and an optimal control policy. While model predictive control (MPC) is an attractive control…
This paper studies a factor modeling-based approach for clustering high-dimensional data generated from a mixture of strongly correlated variables. Statistical modeling with correlated structures pervades modern applications in economics,…
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations are analysed as a multivariate…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…