Related papers: DensityTool: A post-processing tool for space- and…
Correlated electron states in high mobility two-dimensional electron systems (2DESs), including charge density waves and microemulsion phases intermediate between a Fermi liquid and Wigner crystal, are predicted to exhibit complex local…
We simulate scanning probe imaging of the local density of states related to scattering Fermi level wave functions inside a resonant cavity. We calculate potential landscape within the cavity taking into account the Coulomb charge of the…
We generalize the compact group approach to conducting systems to give a self-consistent analytical solution to the problem of the effective quasistatic electrical conductivity of macroscopically homogeneous and isotropic dispersions of…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
We derive a powerful yet simple method for analyzing the local density of states in gapless one dimensional fermionic systems, including extensions such as momentum dependent interaction parameters and hard-wall boundaries. We study the…
We introduce a halo solving and tracking procedure that intrinsically treats dark matter halos as non-spherical objects by leveraging the bound particle searching techniques used in Haskap Pie. The AGORA Collaboration's hydrodynamic…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
Purpose: Electron density is the most important tissue property influencing photon and ion dose distributions in radiotherapy patients. Dual-energy computed tomography (DECT) enables the determination of electron density by combining the…
High-resolution tunable laser spectroscopy is used to measure time-resolved absorption spectra for ten neutral uranium transitions and six singly-ionized transitions in a laser produced plasma. Spectral lineshapes are analyzed to determine…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
We apply SHAP (SHapley Additive exPlanations) analysis using the TreeSHAP algorithm to a Random Forest model (RANDM) designed to predict thermospheric neutral density based on solar-terrestrial data. The analysis shows that RANDM identifies…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
This work studies the approximation of plane problems concerning transversely isotropic elasticity, using a low-order Virtual Element Method (VEM), with a focus on near-incompressibility and near-inextensibility. Additionally, both…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's…
We present a computer code for calculating near- and far-field electromagnetic properties of multilayered spheres. STRATIFY is one-of-a-kind open-source package which allows for the efficient calculation of electromagnetic near-field,…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
This work presents a study on the computational homogenization of electro-magneto-mechanically coupled problems through the Virtual Element Method (VEM). VE-approaches have great potential for the homogenization of the physical properties…