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GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NW...
Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure... -
Experimental and computational data from MoS-ion deposition on graphene
XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory. -
CytochromeC_DFT
XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory. -
Learning the energy curvature versus particle number in approximate density f...
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions... -
Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Se...
Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past... -
Double-hybrid DFT functionals for the condensed phase: Gaussian and plane wav...
Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper... -
Quantum ESPRESSO at the exascale
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, and plane... -
Data associated with the publication "The relevance of electronic perturbatio...
This repository contains the Kohn-Sham density functional theory (KS-DFT) and path-integral Monte-Carlo (PIMC) data used in the journal publication "The relevance of... -
Data publication: Variability of radionuclide sorption efficiency on muscovit...
Dataset of outputs produced by DFT and KMC simulation described in the associated paper. KMC data: Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb) Surface...