Related papers: Regional chemical potential analysis for material …
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
State-of-the-art methods for object detection use region proposal networks (RPN) to hypothesize object location. These networks simultaneously predicts object bounding boxes and \emph{objectness} scores at each location in the image. Unlike…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
The study explores machine learning methods for revealing chemical sensitivity in Helium spin-echo spectroscopy, in order to obtain ultra-sensitive surface analytic technique. We model bi-species co-adsorbed systems and demonstrate that by…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
A novel method for measuring the surface coverage of randomly distributed cylindrical nanoparticles such as nanorods and nanowires, using atomic force microscopy (AFM), is presented. The method offers several advantages over existing…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
Scanning probe microscopy (SPM) has been extensively applied to probe interfacial water in many interdisciplinary fields but the disturbance of the probes on the hydrogen-bonding structure of water has remained an intractable problem. Here…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…
With a novel 3D discrete-element method specially developed with adhesive contact mechanics, random loose packings of uniform spherical micron-sized particles are fully investigated. The results show that large velocity, large size or weak…
Methods of determining surface diffusion coefficients of molecules from signal fluctuations of a locally fixed probe are revisited and refined. Particular emphasis is put on the influence of the molecule's extent. In addition to the…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
The aim of the present study is to make for the first time in the literature a systematic and quantitative assessment of the evaluation of the imaginary part of the optical potential calculated within the folding model and its consequences…
In many reacting flow systems, the thermo-chemical state-space is known or assumed to evolve close to a low-dimensional manifold (LDM). Various approaches are available to obtain those manifolds and subsequently express the original…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…