A Quantum-Chemical Bonding Database for Solid-State Materials.

ABSTRACT: An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning of material properties. Such chemical bonding information can be computed using the LOBSTER software package, which post-processes modern density functional theory data by projecting the plane wave-based wave functions onto an atomic orbital basis. With the help of a fully automatic workflow, the VASP and LOBSTER software packages are used to generate the data. We then perform bonding analyses on 1520 compounds (insulators and semiconductors) and provide the results as a database. The projected densities of states and bonding indicators are benchmarked o

SUBMITTER: Naik AA 

PROVIDER: S-EPMC10495449 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature