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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... -
Thermal transport of Li₃PS₄ solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been... -
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... -
Density functional Bogoliubov-de Gennes theory for superconductors implemente...
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... -
A microscopic picture of paraelectric perovskites from structural prototypes
This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase.... -
A microscopic picture of paraelectric perovskites from structural prototypes
This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase.... -
Unearthing the foundational role of anharmonicity in heat transport in glasses
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the... -
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... -
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... -
JuCLS database of core-level shifts from all-electron density functional theo...
We present the JuCLS (Jülich core-level shifts) database which collects first principles calculations of core-level binding energies and core-level shifts (also known as... -
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... -
The JuDiT database of impurities embedded into a topological insulator
We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical... -
Teaching oxidation states to neural networks
The accurate description of redox reactions remains a challenge for first-principles calculations, but it has been shown that extended Hubbard functionals (DFT+U+V) can provide... -
Data-driven simulation and characterisation of gold nanoparticles melting
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory... -
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... -
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... -
Effects of colored disorder on the heat conductivity of SiGe alloys from firs...
Semiconducting alloys, in particular SiGe, have been employed for several decades as high- temperature thermoelectric materials. Devising strategies to reduce their thermal... -
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... -
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... -
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...
