Related papers: DensityTool: A post-processing tool for space- and…
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…
We have developed a scanning photoluminescence technique that can directly map out the local two-dimensional electron density with a relative accuracy of $\sim2.2\times10^8$ cm$^{-2}$. The validity of this approach is confirmed by the…
We have developed and implemented an implicit electrolyte model in the Vienna Ab initio Simulation Package (VASP) that includes nonlinear dielectric and ionic responses as well as a nonlocal definition of the cavities defining the spatial…
Harnessing electron spin is crucial in developing energy-saving and high-speed devices for the next generation. In this scheme, visualizing spin-polarized electronic states aids in designing and developing new materials and devices.…
An isolated single vortex is considered within the framework of the quasiclassical theory. The local density of states around a vortex is calculated in a clean type II superconductor with an anisotropy. The anisotropy of a superconducting…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
The diverse spectrum of material characteristics including band gap, mechanical moduli, color, phonon and electronic density of states, along with catalytic and surface properties are intricately intertwined with the atomic structure and…
Density-functional-theory (DFT) simulations with the Vienna Ab initio Simulation Package (VASP) are indispensable in computational materials science but often require extensive manual setup, monitoring, and postprocessing. Here, we…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
In this study, the Density of States (DOS) of CeO$_2$ was analyzed in detail using the Density Functional Theory (DFT) method based on VASP software. As an important functional material, CeO$_2$ finds wide applications in catalysis, optics,…
We present a graphical approach to understanding the degeneracy, density of states, and cumulative state number for some simple quantum systems. By taking advantage of basic computing operations we define a straightforward procedure for…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We present here the tool "Virtual Spectro", a post-processor for spectroscopics analysis of hydrodynamic codes. We describe purpose and method of this tool, and the first application to analysis of high energy laser driven radiative shocks.
We introduce a computational method and a user-friendly code with a terminal-based graphical user interface (GUI), named ElATools, developed to analyze mechanical and anisotropic elastic properties. ElATools enables facile analysis of the…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
Progress in spintronics has been aided by characterization tools tailored to certain archetypical materials. New device structures and materials will require characterization tools that are material independent, provide sufficient…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…