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Lattice energies and relaxed geometries for 2'707 organic molecular crystals ...
This data record contains the xyz-style files for 2'707 organic molecular crystals and their 3'202 molecular components. The crystals were initially taken directly from the... -
Radial spin texture of the Weyl fermions in chiral tellurium
In the present record we provide the theoretical calculations used in the article: G. Gatti et al., Radial Spin Texture of the Weyl Fermions in Chiral Tellurium, Phys. Rev.... -
AiiDA 1.0, a scalable computational infrastructure for automated reproducible...
The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These... -
Accurate optical spectra through time-dependent density functional theory bas...
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to... -
Temperature- and vacancy-concentration-dependence of heat transport in Li₃ClO...
Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations,... -
Assessment of approximate methods for anharmonic free energies
Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and... -
Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃
We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We... -
Quantifying photoinduced polaronic distortions in inorganic lead halide perov...
The development of next generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar... -
Double-Hybrid Density functionals for the condensed phase: gradients, stress ...
Due to their high accuracy, Double-Hybrid Density functionals emerged to important methods for molecular electronic-structure calculations. The high computational costs of... -
A variational formulation of the Harris functional as correction to approxima...
Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the... -
Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-r...
We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
Band alignment at the CaF2/Si(111) interface through advanced electronic stru...
We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as... -
Local polarization in oxygen-deficient LaMnO3 induced by charge localization ...
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
High Li-ion conductivity in tetragonal LGPO: a comparative first-principles s...
This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not... -
Global free-energy landscapes as a smoothly joined collection of local maps
This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling... -
Semi-local and hybrid functional DFT data for thermalised snapshots of polymo...
Structure prediction for molecular crystals is a longstanding challenge, as often minuscule free energy differences between polymorphs are sensitively affected by the...