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Importance of non-adiabatic effects on Kohn anomalies in 1D metals
<p>Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy... -
The Materials Cloud 2D database (MC2D)
Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance,... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art... -
Exploring strong electronic correlations in the breathing kagome metal Fe₃Sn
Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the... -
Emergence of threefold symmetric helical photocurrents in epitaxial low twinn...
We present evidence of a strong circular photon drag effect (PDE) in topological insulators (TIs) through the observation of threefold rotationally symmetric helicity-dependent... -
Electronic structure calculations of Cu(I) molybdovanadate and tungstovanadat...
<p>Cu(I)-containing oxide semiconductors containing early transition-metal cations have been of growing interest as small bandgap semiconductors. Though, their lack of... -
FINALES - Electrolyte optimization for maximum conductivity and for maximum c...
This study investigates an electrolyte system composed of lithium hexafluorophosphate (LiPF6), ethylene carbonate (EC) and ethyl methyl carbonate (EMC). For the assembly of full... -
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... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and... -
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
Trajectories and spin densities for the bulk hydrated electron at the MP2 level of theory. The data represent the first ab initio molecular dynamics study of the hydrated... -
Optical materials discovery and design with federated databases and machine l...
Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are... -
Vertex function compliant with the Ward identity for quasiparticle self-consi...
We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range-separated vertex function. The developed approach yields band gaps, dielectric... -
Spectral operator representations
Materials are often represented in machine learning applications by (chemical-)geometric descriptions of their atomic structure. In this work, we propose an alternative... -
Predicting the suitability of photocatalysts for water splitting using Koopma...
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide,... -
Computational Design of Transition Metal Catalysts for Hydrodefluorination of...
The C-F activation is one of the important processes in chemical synthesis. Here, we studied the hydrodefluorination of PhCF3 with SiMe2Ph-H catalyzed by Ni(0) complexes. The... -
Nuclear quantum effects on the electronic structure of water and ice
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms....
