Roland Lindh


Born March 26 1958 in Malmö, Sweden

Professor, Uppsala University, Sweden
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1996 IBM Sup’Prize Award; 2013 member of the Swedish Royal Society in Science; 2023 Member, International Academy of Quantum Molecular Science

Author of:

More than 224 papers as of September 2023.

Important Contributions:

RL has been a diverse world-leading contributor to the following fields:

  • Fast evaluation of electron-repulsion integrals – his code is still the standard to beat,
  • The development of robust methods for molecular structure optimizations (with and without constraints) – his method of computing estimates of the force constant matrix is the standard today in many quantum chemical program packages,
  • He was an early contributor to techniques for parallelization of QM methods,
  • The development and implementation of integral-direct methods,
  • Methods for accurate numerical quadrature in DFT,
  • The development of hybrid multiconfigurational and DFT methods,
  • Development and analysis of density-fitting methods – in particular the revival of the Cholesky decomposition method for electron repulsion integrals and the generation of accurate auxiliary basis sets,
  • The computation of properties affected by relativistic effects – picture-change corrections,
  • Generation of various standard one-electron basis sets – the ANO family – and basis set for accurate computation of Mössbauer spectroscopy,
  • The development of the LoProp method – a very popular approach for the accurate inclusion polarizabilities in QM//MM models,
  • The development of a unified molecular orbital based theory of the phenomenon chemi- and bioluminescence,
  • Developed techniques and basis sets for the simulation of muonic molecular systems,
  • Development of tools to study conical intersections in photo chemical processes,
  • Analysis of and methods for the computation of the use of the exact semi-relativistic operator to model light-matter interaction,
  • The use of neural-networks to characterized and automatically analyze molecular dynamics trajectories,
  • Extension of multi-state multi-configurational perturbation theory, and
  • The use of Gaussian progression regression in the pursuit of efficient and robust methods to find molecular equilibrium and transition-state structures optimization, and the search for reaction paths and conical intersections.

  • Lindh has been involved in a number of projects committed to the state-of-the-art studies of photo chemical processes and simulation of spectroscopic transitions of chemical systems. Since 2008 he is the chairman of the OpenMolcas quantum chemistry computer program project.