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  • Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo
  • Molecular Electronic-Structure Theory, Trygve Helgaker, Poul Jørgensen, and Jeppe Olsen
  • Electronic Structure: Basic Theory and Practical Methods, Richard M. Martin
  • Understanding Molecular Simulation From Algorithms to Applications, Daan Frenkel and Berend Smit
  • Computer Simulation of Liquids: Second Edition, Michael P. Allen and Dominic J. Tildesley
  • Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman
  • Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx and Jürg Hutter
  • Time-Dependent Density-Functional Theory: Concepts and Applications, Carsten A. Ullrich


Electronic Structure:

  • DFT-D-Grimme: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg (DOI:

Machine learning:

exercises/common/reading_list.txt · Last modified: 2023/12/05 13:43 by fnunes