Related papers: Real-Time Coupled Cluster Theory with Approximate …
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
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…
Correlation clustering is a widely studied framework for clustering based on pairwise similarity and dissimilarity scores, but its best approximation algorithms rely on impractical linear programming relaxations. We present faster…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program $e^T$. Asymptotically, a ground state calculation has an…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
In the Correlation Clustering problem we are given $n$ nodes, and a preference for each pair of nodes indicating whether we prefer the two endpoints to be in the same cluster or not. The output is a clustering inducing the minimum number of…
Correlation Clustering is a classic clustering objective arising in numerous machine learning and data mining applications. Given a graph $G=(V,E)$, the goal is to partition the vertex set into clusters so as to minimize the number of edges…
Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years, several new types of force fields, which are based on machine learning algorithms and…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
Clustering with capacity constraints is a fundamental problem that attracted significant attention throughout the years. In this paper, we give the first FPT constant-factor approximation algorithm for the problem of clustering points in a…
Correlation clustering is a central topic in unsupervised learning, with many applications in ML and data mining. In correlation clustering, one receives as input a signed graph and the goal is to partition it to minimize the number of…