We have developed composite electronic structure methods that are seamlessly applicable to Metals, Oxides, Layered Materials, Hybrid Inorganic Organic Materials, as well as Molecular Crystals and Biological Materials. The range of applicability compared to our already successful hierarchy of simplified electronic structure methods (sHF-3c, PBEh-3c, and HSE-3c) is thus extended substantially. The methods have been implemented in the CRYSTAL code to enable routine application for molecular as well as solid materials. We validate the new methods on diverse sets of solid state benchmarks that cover more than 90 solids ranging from covalent, ionic, semi-ionic, layered, and molecular crystals. While we focus on structural and energetic properties, we also test bandgaps, vibrational frequencies, elastic constants, and dielectric and piezoelectric tensors. HSEsol-3c appears to be most promising with mean absolute error for cohesive energies and unit cell volumes of molecular crystals of 1.5 kcal/mol and 2.8%, respectively. Lattice parameters of inorganic solids deviate by 3% from the references, and vibrational frequencies of α-quartz have standard deviations of 10 cm−1. Overall, this shows an accuracy competitive to converged basis set dispersion corrected DFT with a substantial increase in computational efficiency. We recommend our new schemes (HFsol-3c, PBEhsol-3c, HSEsol-3c) as cost efficient, general purpose electronic structure methods that are well suited for a broad range of applications in solid state chemistry and physics.

Extending composite electronic structure methods: Ab initio accuracy with substantiall increased efficiency

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.