Dresden 2017 – wissenschaftliches Programm
CPP 71: Frontiers of Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond
CPP 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.