6 datasets found

QMC and DFT-MD data for all the figures and additional (unused) DFT-MD data. All input and output files.

<p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with...

<p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with...

The data and programming files associated with the article 'Thermodynamics of NaCl in Dense Water Vapor via Virial Coefficients' by Lodin Ellingsen and Tore Haug-Warberg. The...

<p>Density functional theory calculations have been a pillar of computational materials science in the past two decades, and the recent development of AI and data-driven...

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter...