Related papers: Atomic Cluster Expansion without Self-Interaction

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…

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to…

Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…

We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…

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…

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…

Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…

We show that cluster expansions (CE), previously used to model solid-state materials with binary or ternary configurational disorder, can be extended to the protein design problem. We present a generalized CE framework, in which properties…

Cluster expansion (CE) is effective in modeling the stability of metallic alloys, but sometimes cluster expansions fail. Failures are often attributed to atomic relaxation in the DFT-calculated data, but there is no metric for quantifying…

We derive an adaptive hierarchical method of estimating high dimensional probability density functions. We call this method of density estimation the "adaptive cluster expansion" or ACE for short. We present an application of this approach,…

We demonstrate that numerical linked cluster expansions (NLCE) yield a powerful approach to calculate time-dependent correlation functions for quantum many-body systems in one dimension. As a paradigmatic example, we study the dynamics of…

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…

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…

We develop a novel cluster expansion for finite-spin lattice systems subject to multi-body quantum -- and, in particular, classical -- interactions. Our approach is based on the use of ``decoupling parameters", advocated by Park [34], which…

We propose a method based on cluster expansion to study the low activity/high temperature phase of a continuous particle system confined in a finite volume, interacting through a stable and finite range pair potential with negative minimum…

The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…

We consider a binary system of small and large objects in the continuous space interacting via a non-negative potential. By integrating over the small objects, the effective interaction between the large ones becomes multi-body. We prove…

In this paper we develop a cluster-variant of the Stochastic Series expansion method (SCSE). For certain systems with longer-range interactions the SCSE is considerably more efficient than the standard implementation of the Stochastic…

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…

The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…