Related papers: Atomic Cluster Expansion without Self-Interaction

Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…

The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

Threshold-free cluster enhancement (TFCE) is widely used for cluster-based inference in neuroimaging, but existing implementations typically rely on discretized approximations that may introduce numerical variability. We present eTFCE, an…

A many-body expansion for the computation of the charge form factor in the center-of-mass system is proposed. For convergence testing purposes, we apply our formalism to the case of the harmonic oscillator shell model, where an exact…

This paper presents an automatic method for data classification in nuclear physics experiments based on evolutionary computing and vector quantization. The major novelties of our approach are the fully automatic mechanism and the use of…

Monolayer cluster growth in far-from-equilibrium systems is investigated by applying simulation and analytic techniques to minimal hard core particle (exclusion) models. The first model (I), for post-deposition coarsening dynamics, contains…

Further advancement of quantum computing (QC) is contingent on enabling many-body models that avoid deep circuits and excessive use of CNOT gates. To this end, we develop a QC approach employing finite-order connected moment expansions…

An extended multiconfigurational dynamical symmetry (EMUSY) within the symplectic symmetry approach to clustering (SSAC) is proposed for the general case of multicluster nuclear systems. A characteristic property of the EMUSY is that it…

The fundamental description of both structural properties and reactions of light nuclei in terms of constituent protons and neutrons interacting through nucleon-nucleon and three-nucleon forces is a long-sought goal of nuclear theory. I…

We introduce a novel self-supervised deep clustering approach tailored for unstructured data without requiring prior knowledge of the number of clusters, termed Adaptive Self-supervised Robust Clustering (ASRC). In particular, ASRC…

In this paper we propose a framework inspired by interacting particle physics and devised to perform clustering on multidimensional datasets. To this end, any given dataset is modeled as an interacting particle system, under the assumption…

We present a novel algorithm that allows one to obtain temperature dependent properties of quantum lattice models in the thermodynamic limit from exact diagonalization of small clusters. Our Numerical Linked Cluster (NLC) approach provides…

An exact relation which links the ideal model space to be used in A-body calculations when the two-body interaction is given in a truncated model space is derived. Its implications on the effective field theory (EFT) approach to…

Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments…

In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…

The response of a nucleus composed of nucleons and confined quarks is calculated in a non-relativistic cluster model and is shown to be a convolution of responses of, respectively, a nucleus with interacting point-nucleons and of a nucleon…

We develop a cluster expansion to show exponential decay of correlations for quite general single scale spin systems, as they arise in lattice quantum field theory and discretized functional integral representations for observables of…

Polynomial chaos expansion (PCE) is a classical and widely used surrogate modeling technique in physical simulation and uncertainty quantification. By taking a linear combination of a set of basis polynomials - orthonormal with respect to…

We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…