Related papers: Complete Active Space Iterative Coupled Cluster Th…
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
A coarse grid correction (CGC) approach is proposed to enhance the efficiency of the matrix exponential and $\varphi$ matrix function evaluations. The approach is intended for iterative methods computing the matrix-vector products with…
The short answer to the question in the title is 'no'. We identify classes of truncated configuration interaction (CI) wave functions for which the externally corrected coupled-cluster (ec-CC) approach using the three-body ($T_{3}$) and…
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…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our…
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…
Multi-agent systems (MASs) can autonomously learn to solve previously unknown tasks by means of each agent's individual intelligence as well as by collaborating and exploiting collective intelligence. This article considers a group of…
In recent years, a large number of genomic and epigenomic studies have been focusing on the integrative analysis of multiple experimental datasets measured over a large number of observational units. The objectives of such studies include…
We consider approximate dynamic programming in $\gamma$-discounted Markov decision processes and apply it to approximate planning with linear value-function approximation. Our first contribution is a new variant of Approximate Policy…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
Iterative learning control (ILC) improves the performance of a repetitive system by learning from previous trials. ILC can be combined with Model Predictive Control (MPC) to mitigate non-repetitive disturbances, thus improving overall…
In recent years, machine-learning methods have become increasingly important for the experiments at the Large Hadron Collider (LHC). They are utilised in everything from trigger systems to reconstruction and data analysis. The recent…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
Correlation clustering is a flexible framework for partitioning data based solely on pairwise similarity or dissimilarity information, without requiring the number of clusters as input. However, in many practical scenarios, these pairwise…
In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using topological degree…
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…
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…