Toward structure-function relations - A hybrid quantum/classical approach

D. E. Ellis*, O. Warschkow

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations


The calculation of electronic structure of materials by first principles quantum methods is now essentially routine, thanks to development of Density Functional approaches. However, the electronic structure depends in detail upon the nuclear positions, which are not generally known in advance. The prediction and verification of atomic positions- the geometrical configuration- of a complex molecule like a protein, or of a chemically reactive surface, or of a doped solid interface, for example, begins to yield to atomistic simulations based upon classical or semiclassical force-fields. A significant remaining problem is to couple together quantum and classical methodologies on several length- and time-scales which would be capable of carrying information forward into the continuum regime of materials modelling. We describe a particular approach to the so-called multiscale modelling problem spanning the range 1-1000 _and 1-107 femtosec and its intended applications to predicting structure-function relationships required for materials analysis and design. Principles are illustrated by three examples: an isolated protein, a defective oxide surface, and a bioceramic analog.

Original languageEnglish (US)
Title of host publicationDV-Xa for advanced nano materials and other interesting topics in materials science
PublisherAcademic Press Inc
Number of pages32
ISBN (Print)012034842X, 9780120348428
StatePublished - 2003

Publication series

NameAdvances in Quantum Chemistry
ISSN (Print)0065-3276

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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