Related papers: DensityTool: A post-processing tool for space- and…
This article improves on existing methods to estimate the spectral density of stationary and nonstationary time series assuming a Gaussian process prior. By optimising an appropriate eigendecomposition using a smoothing spline covariance…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We propose a user-friendly graphical tool, the half-disk density strip (HDDS), for visualizing and comparing probability density functions. The HDDS exploits color shading for representing a distribution in an intuitive way. In univariate…
Scanning Tunneling Microscopy (STM) is a powerful technique that utilizes quantum tunneling to visualize atomic surfaces with high precision. This study presents detailed topographic maps and evaluates the local density of states (LDOS) for…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
VISPA is a novel development environment for high energy physics analyses, based on a combination of graphical and textual steering. The primary aim of VISPA is to support physicists in prototyping, performing, and verifying a data analysis…
Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We introduce the notion, and develop the theory of local-noise spectroscopy (LNS) - a tool to study the properties of systems far from equilibrium by means of flux density correlations. As a test bed, we apply it to biased molecular…
Planning for power systems with high penetrations of variable renewable energy requires higher spatial and temporal granularity. However, most publicly available test systems are of insufficient fidelity for developing methods and tools for…
The local Larmor clock is used to derive a hierarchy of local densities of states. At the bottom of this hierarchy are the partial density of states for which represent the contribution to the local density of states if both the incident…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
Velleytronics as a new electronic conception is an emerging exciting research field with wide potential applications, which is attracting great research interests for their extraordinary properties. The localized electronic spins by optical…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Low-dimensional embeddings and visualizations are an indispensable tool for analysis of high-dimensional data. State-of-the-art methods, such as tSNE and UMAP, excel in unveiling local structures hidden in high-dimensional data and are…
There are many interesting physical processes which involve the generation of high density plasmas in large volumes. However, when modeling these systems numerically, the large densities and volumes present a significant computational…
Tactile sensing is used in robotics to obtain real-time feedback during physical interactions. Fine object manipulation is a robotic application that benefits from a high density of sensors to accurately estimate object pose, whereas a low…