Related papers: Regional chemical potential analysis for material …
Charge carrier transport through the probe-sample junction can have substantial consequences for outcomes of electrical and electromechanical atomic-force-microscopy (AFM) measurements. For understanding physical processes under the probe,…
We demonstrate the application of Atomic Force Microscopy (AFM) based optical force microscopy to map the optical near-fields with nanometer resolution, limited only by the AFM probe geometry. We map the electric field distributions of…
A detailed theoretical framework for highly excited Rydberg molecules is developed based on the generalized local frame transformation. Our approach avoids the use of pseudopotentials and yields analytical expressions for the body-frame…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
The characteristic tip_substrate capacitance is crucial for understanding the localized electrical properties in atomic force microscopy (AFM). Since it is highly dependent on tip geometrical features, estimation of the tip_substrate…
Local binary pattern (LBP) as a kind of local feature has shown its simplicity, easy implementation and strong discriminating power in image recognition. Although some LBP variants are specifically investigated for color image recognition,…
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically and chemically intuitive insight. This requires descriptors…
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…
We analyze the spectra of kaonic atoms using optical potentials withnon-local (gradient) terms. The magnitude of the non-local termsfollows from a self consistent many-body calculation of the kaon selfenergy in nuclear matter, which is…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
The adsorption of a single multi-block $AB$-copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the problem can be mapped onto an effective homopolymer adsorption…
The concept of potential energy landscapes is applied in many areas of science. We experimentally realize a random potential energy landscape (rPEL) to which colloids are exposed. This is achieved exploiting the interaction of matter with…
Although continuous symmetry theory has attracted increasing attention in modern chemistry, local symmetry remains under-investigated. As a consequence, the relationship between symmetry and chemical behavior is often obscured, limiting the…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
We study the ionic distribution near a charged surface. A new method for performing Monte Carlo simulations in this geometry is discussed. A theory is then presented that allows us to accurately reproduce the density profiles obtained in…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Object detection is one of the most active areas in computer vision, which has made significant improvement in recent years. Current state-of-the-art object detection methods mostly adhere to the framework of regions with convolutional…