Related papers: DensityTool: A post-processing tool for space- and…
In this study, sub-angstrom spatial resolution is achieved in mapping and spectroscopy of atoms and bonds within polygonal grain boundaries (GBs) of graphite using Scanning Tunneling Microscopy (STM). Robust van Hove singularities (VHS) are…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
Line-based density plots are used to reduce visual clutter in line charts with a multitude of individual lines. However, these traditional density plots are often perceived ambiguously, which obstructs the user's identification of…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
Accurate density estimation methodologies play an integral role in a variety of scientific disciplines, with applications including simulation models, decision support tools, and exploratory data analysis. In the past, histograms and kernel…
The magnetic dilution of Vanadyl phthalocyanine (VOPc) within the isostructural diamagnetic Titanyl phthalocyanine (TiOPc) affords promising molecular spin qubit platforms for solid-state quantum computing. The development of quantitative…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Solid-state spin defects are attractive candidates for developing quantum sensors and simulators. The spin and charge degrees of freedom in large defect ensembles are a promising platform to explore complex many-body dynamics and the…
Determination of air density and the quantitative estimates of water vapour adsorbed or desorbed by the surface of mass standard, remain the principals sources of uncertainties when weighing mass standard made from stainless steel or super…
Wood-composite materials are widely used today as they homogenize humidity related directional deformations. Quantification of these deformations as coefficients is important for construction and engineering and topic of current research…
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere fluid at a planar…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
Wet particle separation is widely used in mineral processing and plastic recycling to separate mixtures of particulate materials into further usable fractions due to density differences. This work presents efforts aiming to numerically…
Physical simulation relies on spatially-varying mechanical properties, often laboriously hand-crafted. VoMP is a feed-forward method trained to predict Young's modulus ($E$), Poisson's ratio ($\nu$), and density ($\rho$) throughout the…
The photonic density of states (PDOS), like its' electronic coun- terpart, is one of the key physical quantities governing a variety of phenom- ena and hence PDOS manipulation is the route to new photonic devices. The PDOS is conventionally…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
Existing simultaneous localization and mapping (SLAM) algorithms are not robust in challenging low-texture environments because there are only few salient features. The resulting sparse or semi-dense map also conveys little information for…
Non-contact volume estimation of pile-type objects has considerable potential in industrial scenarios, including grain, coal, mining, and stone materials. However, using existing method for these scenarios is challenged by unstable…