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Calculation and interpretation of classical turning surfaces in solids
Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many... -
Gaussian Approximation Potentials for iron from extended first-principles dat...
Interatomic potentials are often necessary to describe complex realistic systems that would be too costly to study from first-principles. Commonly, interatomic potentials are... -
Mott versus hybridization gap in the low-temperature phase of 1T-TaS₂
We address the long-standing problem of the ground state of 1T-TaS₂ by computing the correlated electronic structure of stacked bilayers using the GW+EDMFT method. Depending on... -
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... -
Probing magnetic orbitals and Berry curvature with circular dichroism in reso...
Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction... -
Spatiotemporal prediction of microstructure evolution with predictive recurre...
Prediction of microstructure evolution during material processing is essential to control the material properties. Simulation tools for microstructure evolution prediction based... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2
We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and... -
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Ex...
This data set contains atomic structures of water clusters, bulk water and rock-salt Li8Mo2Ni7Ti7O32 in the XCrySDen [1] structure format (XSF), and total energies are included... -
Ultrahigh drive current and large selectivity in GeS selector
Selector devices are indispensable components of large-scale nonvolatile memory and neuromorphic array systems. Besides the conventional silicon transistor, two-terminal ovonic... -
Electron transport through metal/MoS2 interfaces: edge- or area-dependent pro...
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like... -
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... -
Origin of high strength in the CoCrFeNiPd high-entropy alloy
Recent experiments show that the CoCrFeNiPd high-entropy alloy (HEA) is significantly stronger than CoCrFeNi and with nanoscale composition fluctuations beyond those expected... -
Efficient, interpretable graph neural network representation for angle-depend...
Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding...