Related papers: Regional chemical potential analysis for material …
Atomic force microscopy (AFM) is a mechanical profiling technique that allows to image surfaces with atomic resolution. Recent progress in reducing the noise of this technique has led to a resolution level where previously undetectable…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
To achieve atomic-level characterization of the diamond (001) surface, persistent efforts have been made over the past few decades. The motivation behind the pursuit extends beyond investigating surface defects and adsorbates; it also…
Atomic Force Microscopy (AFM) is a suitable tool to perform tribological characterization of materials down to the nanometer scale. An important aspect in nanofriction measurements of corrugated samples is the local tilt of the surface,…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
We derive a microscopic optical potential for intermediate energies using ab initio translationally invariant nonlocal one-body nuclear densities computed within the no-core shell model (NCSM) approach utilizing two- and three-nucleon…
The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising from this definition. Further, the local quantity defined in…
Region anchors are the cornerstone of modern object detection techniques. State-of-the-art detectors mostly rely on a dense anchoring scheme, where anchors are sampled uniformly over the spatial domain with a predefined set of scales and…
Recently, machine learning potentials (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying $\textit{ab initio}$ methods. A viable approach to overcome this limitation is to refine the…
The properties of one-dimensional liquids are studied for several interaction potentials for which, under certain assumptions, the properties of the system admit an analytical solution. The studied potentials are the triangle-well and the…
In this work, we consider the problem of building distribution-free prediction intervals with finite-sample conditional coverage guarantees. Conformal prediction (CP) is an increasingly popular framework for building such intervals with…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
Analytical contact mechanics theories depend on surface roughness through the surface roughness power spectrum. In the present study, we evaluated the usability of various experimental methods for studying surface roughness. Our findings…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…