Seminar: Fred Manby

Centre for Computational Chemistry, School of Chemistry, University of Bristol

Embedding Quantum Chemistry in Quantum Chemistry

Monday December 9, 2013, 4:00 PM
150 Chevron Science Center

 

As indicated by the recently announced Nobel prize in Chemistry, multiscale and multilevel modelling plays an important role in chemistry. Density functional theory (DFT) provides a framework for quantum embedding that is in principle exact, but in practice, of course, limited by the accuracy of available exchange-correlation functionals. Early pioneers embedded wavefunction methods in DFT using an approximate description of nonadditive kinetic energy, whose inaccuracy undermined much of the promise of the method. Recent work has shown the way to remove the problem of nonadditive kinetic energy entirely, providing seamless and computationally efficient schemes for embedding wavefunction calculations in a DFT environment, with accuracy retained even when subsystem boundaries cut through covalent bonds, cut conjugated systems, or cut close to the region of chemical change.