Search Results for author:
Found 4 papers, 3 papers with code
Band-gap regression with architecture-optimized message-passing neural networks
The domain of applicability of the ensemble model is analyzed with respect to the crystal systems, the inclusion of a Hubbard parameter in the density functional calculations, and the atomic species building up the materials.
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
The ultimate precision is reached with an infinitely large basis set, i. e., in the limit of a complete basis set (CBS).
All-electron full-potential implementation of real-time TDDFT in exciting
Linearized augmented planewaves combined with local-orbitals (LAPW+lo) are arguably the most precise basis set to represent Kohn-Sham states.
Materials Science
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem
Our method is freely available in the current release of the ELPA library.
Numerical Analysis Data Structures and Algorithms Mathematical Software Numerical Analysis 65Y05, 15B57 G.1.3; G.4
