First-principles quantum chemical approaches have evolved in the direction of greater precision for describing properties of small molecules, and with reduced precision, to the description of macromolecules and extended systems. However, traditional methodologies are inadequate to meet the increasing demands for time- and temperature-dependent analyses of molecular and particulate structure - function relations. We describe several of the extant hybrid classical/quantum schemes which have been evolving to meet the challenge of bridging size scales from 1 to 1000 Å and time scales from 1 to 107 fs. The current state of affairs is illustrated with examples of applications to metal oxide surfaces and interfaces, and future trends are discussed.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry