Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 71: Frontiers of Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond

MM 71.5: Hauptvortrag

Freitag, 24. März 2017, 12:30–13:00, HSZ 02

Quantum Embedding Theories — •Fred Manby — School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK

Issues of accuracy in density functional theory can be addressed by making more accurate methods (like coupled-cluster theory) more efficient; or by making density functional approximations more accurate. Efforts in both directions are underway in our group, but in this talk I will focus on a third possibility, namely the development of quantum-mechnical multiscale models that enable the use of a high-accuracy method in a small, physically important region coupled to density-functional theory (or other low-cost methods) to describe the molecular environment.