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Fully ab-initio electronic structure of Ca₂RuO₄
The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Dataset of disorder-stabilized unfavorable coordination in complex ABX₂ compo...
The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree... -
Dielectric response and excitations of hydrogenated free-standing graphene
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing... -
Understanding the origin of superconducting dome in electron-doped MoS₂ monol...
We investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved... -
Automated computational workflows for muon spin spectroscopy
Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides... -
Dataset for first-principles diagrammatic Monte Carlo for electron-phonon int...
Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the... -
First-principles diagrammatic Monte Carlo for electron-phonon interactions an...
Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the... -
Thermal conductivity of glasses: first-principles theory and applications
Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ... -
Thermal conductivity of glasses above the plateau: first-principles theory an...
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of... -
Database of scalable training of neural network potentials for complex interf...
This database contains the reference data used for direct force training of Artificial Neural Network (ANN) interatomic potentials using the atomic energy network (ænet) and... -
First principles correction scheme for linear-response time-dependent density...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack... -
First principles correction scheme for linear-response time-dependent density...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the...
