130 datasets found

Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or...

Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or...

Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides...

The data contains two archives: One containing all files to calculate the FCIDUMP files in CP2K, and the remaining input and output files of the FCIQMC calculations using NECI,...

We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles...

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...

We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory (DFT), the modern theory of polarization...

We performed a computational study using Density Functional Theory calculations on a copper-graphene system. A global minima search was performed using the Minima Hopping...

This study employed density functional theory with doubly screened dielectric-dependent hybrid (DSH) functional to predict the band gaps of Pb- and Sn-based inorganic and hybrid...

We present a comprehensive vibrational analysis of hydrogen boride sheet through first-principles calculations, focusing on a variety of local structural configurations...