Data‐Driven Materials Innovation and Applications
Owing to the rapid developments to improve the accuracy and efficiency of both
experimental and computational investigative methodologies, the massive amounts of data …
experimental and computational investigative methodologies, the massive amounts of data …
Big data in a nano world: a review on computational, data-driven design of nanomaterials structures, properties, and synthesis
The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …
materials discovery. Automated workflows and materials databases are being rapidly …
Wannier90 as a community code: new features and applications
W annier90 is an open-source computer program for calculating maximally-localised
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Electron–phonon physics from first principles using the EPW code
EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …
and related materials properties. The code combines density functional perturbation theory …
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
The ever-growing availability of computing power and the sustained development of
advanced computational methods have contributed much to recent scientific progress …
advanced computational methods have contributed much to recent scientific progress …
TB2J: A python package for computing magnetic interaction parameters
We present TB2J, a Python package for the automatic computation of magnetic interactions,
including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from …
including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from …
High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
SS Tsirkin - npj Computational Materials, 2021 - nature.com
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense
grids of k points, which are essential to evaluate such quantities as the intrinsic anomalous …
grids of k points, which are essential to evaluate such quantities as the intrinsic anomalous …
Crystal net catalog of model flat band materials
Flat band systems are currently under intense investigation in quantum materials, optical
lattices, and metamaterials. These efforts are motivated by potential realization of strongly …
lattices, and metamaterials. These efforts are motivated by potential realization of strongly …
Shared metadata for data-centric materials science
The expansive production of data in materials science, their widespread sharing and
repurposing requires educated support and stewardship. In order to ensure that this need …
repurposing requires educated support and stewardship. In order to ensure that this need …
Thermoelectrics by computational design: Progress and opportunities
B Kozinsky, DJ Singh - Annual Review of Materials Research, 2021 - annualreviews.org
The performance of thermoelectric materials is determined by their electrical and thermal
transport properties that are very sensitive to small modifications of composition and …
transport properties that are very sensitive to small modifications of composition and …