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A model-based approach is developed for clustering categorical data with no natural ordering. The proposed method exploits the Hamming distance to define a family of probability mass functions to model the data. The elements of this family…

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 present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In…

We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…

We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…

There are multiple cluster randomised trial designs that vary in when the clusters cross between control and intervention states, when observations are made within clusters, and how many observations are made at that time point. Identifying…

We revisit the cellular dynamical mean-field theory (CDMFT) for the single band Hubbard model on the square lattice at half filling, reaching real-space cluster sizes of up to 9 x 9 sites. Using benchmarks against direct lattice…

We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration and volume dependent effective…

The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small…

We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…

An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…

This paper proposes an original approach to cluster multi-component data sets, including an estimation of the number of clusters. From the construction of a minimal spanning tree with Prim's algorithm, and the assumption that the vertices…

We describe various expansion schemes that can be used to study gravitational clustering. Obtained from the equations of motion or their path-integral formulation, they provide several perturbative expansions that are organized in different…

We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and controllable truncation of the virtual…

We propose two different schemes for second-order perturbation theory with spin-projected Hartree-Fock. Both schemes employ the same ansatz for the first-order wave function, which is a linear combination of spin-projected configurations.…

We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected terms within the truncated Baker--Campbell--Hausdorff expansion of the similarity transformed Hamiltonian by construction of coupled cluster…

An important form of prior information in clustering comes in form of cannot-link and must-link constraints. We present a generalization of the popular spectral clustering technique which integrates such constraints. Motivated by the…

We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functions, and is instead formulated entirely in terms of static…

The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…

The coupled cluster method (CCM) is one of the most successful and universally applicable techniques in quantum many-body theory. The intrinsic nonlinear and non-perturbative nature of the method is considered to be one of its advantages.…