物理学院学术论坛（第十一讲）：Towards an understanding of strongly correlated electronic systems using Quantum Chemistry methods
Towards an understanding of strongly correlated electronic systems using Quantum Chemistry methods
Director, Max Planck Institute for Solid State Research
Professor, University of Cambridge
The electronic structure of strongly correlated electronic matter is both of great fascination as well as scientic relevance. Unfortunately becasue of the sheer exponential complexity of quantum mechanics of many-electrons systems, there is no general solution to the problem, and specific algorithms needs to be devised which can exploit a particular aspect of the physics of such systems. Systems with geometrically frustrated and anitferromagentically coupled electrons pose particular challenges due to tiny spin gaps. The speaker will outline a novel formulation of spin-adapted quantum Monte Carlo which can handle such systems, and show how this formulation enables not only highly accurate energies, but even more importantly, insight into the electronic structure of frustrated quantum anti-ferromagnets.
Ali Alavi is Max Planck Director at the Institute for Solid State Research in Stuttgart, Germany. He is also Professor of Theoretical Chemistry at Cambridge University, a position that he holds only part-time since 2014. He studied Natural Science at Cambridge, followed by a Ph.D. in 1990 in theoretical chemistry from Cambridge, working on classical molecular dynamics of molecules adsorbed on surfaces. He subsequently did postdoc work at the FOM institute for Atomic and Molecular Physics in Amsterdam, before returning to Cambridge as a Junior Fellow in 1993. He was appointed to a Lectureship at Queen's University Belfast in 1995, in the School of Maths and Physics. He returned to Cambridge in 2000 to a University Lectureship in the Chemistry department. His interests are in method development, and he has been working in quantum chemistry since about 2003. He invented the FCIQMC technique in 2009, as a combination quantum Monte Carlo and quantum chemistry. His work generally tries to combine basic ideas from different subfields of quantum chemistry and physics, and he often goes back to the very earliest works in seeking new ideas.