Related papers: DCA$^+$: Dynamical Cluster Approximation with cont…
Finding the ground state of Ising spin glasses is notoriously difficult due to disorder and frustration. Often, this challenge is framed as a combinatorial optimization problem, for which a common strategy employs simulated annealing, a…
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…
We propose to improve the convergence properties of the single-reference coupled cluster (CC) method through an augmented Lagrangian formalism. The conventional CC method changes a linear high-dimensional eigenvalue problem with exponential…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
A Distortion Contribution Analysis (DCA) obtains the distortion at the output of an analog electronic circuit as a sum of distortion contributions of its sub-circuits. Similar to a noise analysis, a DCA helps a designer to pinpoint the…
In this manuscript we investigate the capabilities of the Discrete Dipole Approximation (DDA) to simulate scattering from particles that are much larger than the wavelength of the incident light, and describe an optimized publicly available…
We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs an imaginary-time propagation of the similarity-transformed…
Ensemble clustering integrates a set of base clustering results to generate a stronger one. Existing methods usually rely on a co-association (CA) matrix that measures how many times two samples are grouped into the same cluster according…
Clustering algorithms are fundamental tools across many fields, with density-based methods offering particular advantages in identifying arbitrarily shaped clusters and handling noise. However, their effectiveness is often limited by the…
We consider the approximability of center-based clustering problems where the points to be clustered lie in a metric space, and no candidate centers are specified. We call such problems "continuous", to distinguish from "discrete"…
It is shown how to adapt the non-perturbative coupled cluster method of many-body theory so that it may be successfully applied to Hamiltonian lattice $SU(N)$ gauge theories. The procedure involves first writing the wavefunctions for the…
We performed a rigorous theoretical convergence analysis of the discrete dipole approximation (DDA). We prove that errors in any measured quantity are bounded by a sum of a linear and quadratic term in the size of a dipole d, when the…
We extend the variational cluster approach to deal with strongly correlated lattice bosons in the superfluid phase. To this end, we reformulate the approach within a pseudoparticle formalism, whereby cluster excitations are described by…
This study introduces Skewed Fully Asynchronous Cellular Automata (SACA), a novel update scheme in cellular automata that updates the states of only two consecutive and adjacent cells, such as ci and ci+1, simultaneously at each time step.…
Correlated electron systems may give rise to multiple effective interactions whose combined impact on quasiparticle properties can be difficult to disentangle. We introduce an unambiguous decomposition of the electronic self-energy which…
Off-lattice DLA clusters grown with different levels of noise reduction are found to be consistent with a simple fractal fixed point. Cluster shapes and their ensemble variation exhibit a dominant slowest correction to scaling, and this…