Markus Reiher


Born April 19, 1971 in Paderborn, Germany.

Full Professor of Theoretical Chemistry, ETH Zurich, Switzerland
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:

More than 350 scientific articles and book chapters.

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