Markus Reiher: Interactive and Automated Exploration of Reaction Mechanisms

9th MARVEL Distinguished Lecture (MDL) - Markus Reiher Recorded on March 8, 2017. Abstract — A prominent focus of molecular science has been the understanding and design of functional molecules and materials. This brings about new challenges for theoretical chemistry. As the electron correlation problem prevails, we are faced with the necessity to obtain theoretical results of predictable accuracy for molecules of increasing size and number. Moreover, the molecular composition, which is required as input for a quantum chemical calculation, might not be known, but the target of a design attempt. Then, the relevant chemical processes are not necessarily known, but need to be explored and identified. Whereas parts of these challenges have already been addressed by the development of specific methods (such as linear scaling or high-throughput screening), the fact that an enormous multitude of structures featuring various types of electron correlation needs to be considered calls for integrated approaches. This holds particularly true for predictions on complex chemical processes that encode function (e.g., through reaction networks). In my talk, I will discuss such challenges and present some of our latest developments that range from automated and interactive explorative approaches with error control for density functional theory to automated benchmarking based on black-box density matrix renormalization group calculations including dynamic correlation. About the speaker — Born in Paderborn (Westphalia) in 1971, diploma in chemistry from the University of Bielefeld in 1995, PhD in theoretical chemistry from the same University with Professor Juergen Hinze in 1998, habilitation in theoretical chemistry at the University of Erlangen-Nuremberg with Professor Bernd Artur Hess from 1999 to 2002, 'venia legendi' in summer 2003, Oct. 2003 - Mar. 2005 Privatdozent at the University of Bonn, during this time representative (Lehrstuhlvertreter) of the Chair of Theoretical Chemistry at Erlangen (2003/2004) and of the Chair of Theoretical Chemistry at Bonn (2004/2005), Dec. 2004 offer of a position 'full professor in theoretical chemistry' at the University of Groningen, Apr. 2005 - Jan. 2006 Professor for Physical Chemistry (designation: Theory) at the University of Jena, since Feb. 2006 Professor for Theoretical Chemistry at ETH Zurich (Laboratory of Physical Chemistry from 2006 to 2011 as ausserordentlicher Professor and since 2011 as ordentlicher Professor); Markus Reiher served as head of the Laboratory of Physical Chemistry from 2009 to 2010; research fellow during short-time research stays in Tel Aviv (2000), Budapest (2001), Tromsø (2003/2004), Lund (2006), and Singapore (2009); awards include the 2004 Award of the 'Arbeitsgemeinschaft Deutscher Universitaetsprofessoren fuer Chemie' (ADUC Jahrespreis 2004), the Emmy-Noether-Habilitationspreis 2003 of the University of Erlangen-Nuremberg, in 2005 the Dozentenstipendium of the Fonds der Chemischen Industrie, and in 2010 the OYGA award of the Lise-Meitner-Minerva Center for Computational Chemistry Jerusalem and the Golden Owl of the students of ETH Zurich.