Markus Reiher

Born April 19, 1971 in Paderborn, Germany.

Full Professor of Theoretical Chemistry, ETH Zurich, Switzerland

Email:markus.reiher@phys.chem.ethz.ch
WWW: external link

CREATE Lecture Polish Academy of Sciences Warsaw (2020); Credit Suisse Best Teaching Award (2018); Kapuy Lecture ELTE Budapest (2019); Löwdin Lecture Uppsala University (2018); ETH Golden Owl (2010); Outstanding Young German Awardee of the Lise Meitner-Minerva Center for Computational Quantum Chemistry in Jerusalem (2010); docent prize of the Fonds der Chemischen Industrie (2005); ADUC award of the Arbeitsgemeinschaft Deutscher Universitätsprofessoren für Chemie for 2003; Emmy–Noether-Habilitationspreis 2003 of the University of Erlangen.

Author of:

Important Contributions:

• Relativistic Quantum Chemistry:

  development of 4- and 2-component methods;
  generalized Douglas–Kroll transformation;
  arbitrary-order Douglas–Kroll-Hess Hamiltonians and property operators;
  local exact decoupling of the Dirac Hamiltonian;
  author of a key reference textbook

• Electronic Structure Theory:

  spin and spin state energetics in density functional theory;
  development of ab initio multi-configurational methods (density matrix renormalization group (DMRG)) for the chemistry of strong correlation cases, automated active space selection, tensor network states) and contributions to dynamic correlation approaches (srDFT-DMRG, transcorrelated DMRG;
  relativistic DMR;
  pre-Born-Oppenheimer theory and Gaussian geminal;
  interactive and haptic quantum chemistry;
  Bayesian error estimation for quantum chemical models;
  automated system-focused atomistic models with uncertainty quantification;
  quantum computing for chemistry (rigorous resource estimates for demonstrating quantum advantage, efficient algorithms for electronic and vibrational structure)

• Theoretical Spectroscopy:

  development and application of methods for large molecules (focus on Raman spectroscopy, Raman optical activity, resonance Raman);
  mode-tracking and intensity-tracking through subspace diagonalization method;
  unitary transformations for the localization of normal modes;
  matrix product states for anharmonic vibrational spectroscopy and quantum dynamics: vibrational DMRG and tangent-space TD-DMRG for molecule;
  real-time spectroscop;
  accurate picture-change-corrected relativistic calculation of molecular properties (e.g., contact densities for Moessbauer spectroscopy;

• Computational and Systems Chemistry:

  algorithms for autonomous massive chemical reaction space exploration under kinetic modeling and uncertainty quantificatio;
  development and analysis of chemical concepts (intramolecular hydrogen bond descriptors, local spin, local vibrations, electron density studies, orbital and modal entanglement;
  emerging molecular structure from (pre-Born-Oppenheimer) quantum theor;
  computational elucidation of synthetic and biochemical catalytic processes