Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For

DataCite Commons2021-02-04 更新50

Workflow Trace Archive askalon-new_ee56 trace

计算材料科学

第一性原理计算

Wien2k uses a full-potential Linearized Augmented Plane Wave (LAPW) approach for the computation of crystalline solids.

Zenodo2019-06-24 更新30