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Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests... -
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on... -
Towards high-throughput many-body perturbation theory: efficient algorithms a...
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with... -
Gap opening in double-sided highly hydrogenated free-standing graphene
Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental... -
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
This record refers to a study on the electroluminescence of individual GNRs suspended between the tip of a scanning tunneling microscope (STM) and a Au(111) substrate. Emission... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
ML-ready Curie temperatures and descriptors extracted from the JuHemd database
The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors... -
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... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
Oxidation states, Thouless' pumps, and nontrivial ionic transport in nonstoic...
Thouless’ quantization of adiabatic particle transport permits to associate an integer topological charge with each atom of an electronically gapped material. If these charges... -
Heat and charge transport in H2O at ice-giant conditions from ab initio molec...
The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Invariance principles in the theory and computation of transport coefficients
In this work we elaborate on recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic... -
Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate... -
A unified Green's function approach for spectral and thermodynamic properties...
Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Materials Cloud three-dimensional crystals database (MC3D)
The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...