ERC Starting Grant · 2022
Devising Reliable Electronic Structure Schemes through Eclectic Design
Modern quantum chemistry reached a remarkable level of description of atoms and molecules and their interactions. Theoretical approaches are particularly helpful when experimental studies are hampered or slowed down due to a trial-and-error approach. In such cases, computational chemistry can provide the much sought-after understanding of molecular properties and reactivity. Unfortunately, conventional wave function models are too expensive for large-scale modeling or require user control on an expert level, while density functional theory may predict unreliable properties. To break the current paradigm of computational chemistry, novel and neat approximations are desirable. One such…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.