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Non-perturbative self-consistent electron-phonon spectral functions and trans...
This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Non-perturbative self-consistent electron-phonon... -
Effects of spin-orbit coupling and thermal expansion on the phonon-limited re...
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,... -
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... -
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... -
Electronic structure of α-MnO₂ and β-MnO₂ through GW with vertex corrections
Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, α-MnO₂ and β-MnO₂. In particular, we... -
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,... -
Quasiparticle self-consistent GW with effective vertex corrections in the pol...
Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, 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... -
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... -
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... -
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... -
Oxygen vacancy induced defect dipoles in BiVO4 for photoelectrocatalytic part...
A strong driving force for charge separation and transfer in semiconductors is essential for designing effective photoelectrodes for solar energy conversion. While defect... -
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... -
Influence of carrier-carrier interactions on the sub-threshold swing of band-...
Band-to-band tunnelling field-effect transistors (TFETs) have long been considered as promising candidates for future low-power logic applications. However, fabricated TFETs... -
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,... -
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... -
2D pentagonal-graphene and pentagonal-silicene sheets engineered for the dete...
The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT... -
Snabbare konvergens för Variational Quantum Eigensolver genom parameteröverfö...
Results of quantum computer simulations, using the Variational Quantum Eigensolver (VQE). The dataset contains data calculated using various parameters and settings. The goal of... -
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....
