Related papers: Atomic cluster expansion and wave function represe…

Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…

Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…

The Gaussian approximation potential (GAP) machine-learning-inspired functional form was the first to be used for a general-purpose interatomic potential. The atomic cluster expansion (ACE), previously the subject of a KIM Review, and its…

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…

The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…

The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomic degrees of freedom in addition to the positions of the…

Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…

The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

The quantum dynamical evolution of atomic and molecular aggregates, from their compact to their fragmented states, is parametrized by a single collective radial parameter. Treating all the remaining particle coordinates in d dimensions…

We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…

The central question in representation learning is what constitutes a good or meaningful representation. In this work we argue that if we consider data with inherent cluster structures, where clusters can be characterized through different…

Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…

With modern computers we can compute nuclear many-body wave functions with an astounding number of component, $ > 10^{10}$. But, aside from reproducing and/or predicting experiments, what do we learn from vectors with tens of billions of…

Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant…

The canonical tensor model (CTM) is a tensor model proposing a classically and quantum mechanically consistent model of gravity, formulated as a first-class constraint system with structural similarities to the ADM formalism of general…

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…

The importance of ultrasound is well established in the imaging of human tissue. In order to enhance image quality by exploiting nonlinear effects, recently techniques such as harmonic imaging and nonlinearity parameter tomography have been…

We introduce a simple generalization of the well known geminal wavefunction already applied in Quantum Chemistry to atoms and small molecules. The main feature of the proposed wavefunction is the presence of the antisymmetric geminal part…

A modified version of the Multicluster Dynamic Model of nuclei is proposed to construct completely antisymmetrized wave functions of multicluster systems. An overlap kernel operator is introduced to renormalize the total wave function after…