Related papers: Explicit Multi-element Extension of the Spectral N…
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are…
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant multiconfigurational character. However, their application…
Efforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic interactions. Here, fused multi-modal electron microscopy offers high signal-to-noise ratio (SNR)…
State-of-the-art deep neural networks (DNNs) are highly effective in solving many complex real-world problems. However, these models are vulnerable to adversarial perturbation attacks, and despite the plethora of research in this domain, to…
Meta-analysis of multiple genome-wide association studies (GWAS) is effective for detecting single or multi marker associations with complex traits. We develop a flexible procedure ("STAMP") based on mixture models to perform region based…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
Scanning near-field optical imaging (SNOM) using local active probes provides in general images of the electric part of the photonic local density of states. However, certain atomic clusters can supply more information by simultaneously…
Small-angle X-ray scattering (SAXS) experiments are increasingly used to probe RNA structure. A number of \emph{forward models} that relate measured SAXS intensities and structural features, and that are suitable to model either…
We propose a local regional chemical potential (RCP) analysis method based on an energy window scheme to quantitatively estimate the selectivity of atomic and molecular adsorption on surfaces, as well as the strength of chemical bonding…
Localized-surface plasmon resonance is of importance in both fundamental and applied physics for the subwavelength confinement of optical field, but realization of quantum coherent processes is confronted with challenges due to strong…
Concepts from information geometry are used to analyse parameter sensitivity for a nuclear energy density functional, representative of a class of semi-empirical functionals that start from a microscopically motivated ansatz for the density…
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…
While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…
We propose a new type of entropic descriptor that is able to quantify the statistical complexity (a measure of complex behaviour) by taking simultaneously into account the average departures of a system's entropy S from both its maximum…
We study sparse principal component analysis in the high-dimensional, sample-limited regime, aiming to recover a leading component supported on a few coordinates. Despite extensive progress, most methods and analyses are tailored to the…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…
Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it takes a long time due to the large amount of calculation.…