相关论文: Convergence of Body-Orders in Linear Atomic Cluste…

We investigate general properties of non-deterministic self-assembly with asymmetric interactions, using a computational model and DNA tile assembly experiments. By contrasting symmetric and asymmetric interactions we show that the latter…

We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…

We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…

We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters we…

We calculate the two, three, four, and five-body (state independent) effective potentials between the centers of mass (CM) of self avoiding walk polymers by Monte-Carlo simulations. For full overlap, these coarse-grained n-body interactions…

We discuss the formation of crystalline electron clusters in semiconductor quantum dots and of crystalline patterns of neutral bosons in harmonic traps. In a first example, we use calculations for two electrons in an elliptic quantum dot to…

We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation…

The paper is concerned with interacting particle systems on the simple cubic lattice obeying the nearest neighbour exclusion (NNE). This constraint forbids any two neighbouring sites of the lattice to be simultaneously occupied, thus…

The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…

We develop the cluster expansion for the multidimensional multiscaled contours defined by three of us. These contours are suitable for long-range Ising models with interaction $J_{xy}=J(|x-y|)= J/|x-y|^\alpha$, $J>0$, and $\alpha>d$. As an…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

Correlation Clustering (CC) is a foundational problem in unsupervised learning that models binary similarity relations using labeled graphs. While classical CC has been widely studied, many real-world applications involve more nuanced…

Within leading-order perturbation theory, the Casimir-Polder potential of a ground-state atom placed within an arbitrary arrangement of dispersing and absorbing linear bodies can be expressed in terms of the polarizability of the atom and…

Structured optimization uses a prescribed set of atoms to assemble a solution that fits a model to data. Polarity, which extends the familiar notion of orthogonality from linear sets to general convex sets, plays a special role in a simple…

In the Correlation Clustering problem, we are given a weighted graph $G$ with its edges labeled as "similar" or "dissimilar" by a binary classifier. The goal is to produce a clustering that minimizes the weight of "disagreements": the sum…

The optical properties of infinite planar array of scattering particles, metasurfaces and metagratings, are attracting special attention lately for their rich phenomenology, including both plasmonic and high-refractive-index dielectric…

Long-standing challenges in cluster expansion (CE) construction include choosing how to truncate the expansion and which crystal structures to use for training. Compressive sensing (CS), which is emerging as a powerful tool for model…

Correlation Clustering (CC) is a fundamental unsupervised learning primitive whose strongest LP-based approximation guarantees require $\Theta(n^3)$ triangle inequality constraints and are prohibitive at scale. We initiate the study of…

Atomic trimers constitute the smallest geometry in which collective electric and magnetic responses emerge from coupled electric dipoles. We present a theoretical study of collective mode excitation in atomic trimers as the geometry is…

Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…