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Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
Finding new crystalline compounds using chemical similarity
We proposed an efficient high-throughput scheme for the discovery of new stable crystalline phases. Our approach was based on the transmutation of known compounds, through the... -
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... -
Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database
Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b... -
Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Sho...
Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory... -
Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database
Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated...
Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H... -
Band alignment at the CaF2/Si(111) interface through advanced electronic stru...
We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as... -
On‐surface synthesis of edge‐extended zigzag graphene nanoribbons
In this record we provide the data to support our recent finding on the synthesis of edge-extended zigzag graphene nanoribbons. Graphene nanoribbons (GNRs) have gained... -
The dynamic diversity and invariance of ab-initio water
Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular... -
The dynamic diversity and invariance of ab-initio water
Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced... -
Electronic and optical properties of the hydrogen boride sheet from the many-...
We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (G₀W₀) approximation. It was... -
Model structures of the Si(100)-SiO₂ interface
The record contains model structures of the Si(100)-SiO₂ interface with disordered and crystalline oxides. The models have been purposely designed in order to match a large... -
Density of states of full and inverse Heusler magnetic alloys
The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures... -
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...
