Electronic Structure of Materials by Ab Initio Methods: Overview

  • Angel RubioEmail author
Living reference work entry

Later version available View entry history


The next set of 12 chapters provides an overview of the new advances since the first edition of the Handbook of Materials Modeling in 2015 regarding the description of the ground-state and excite-state electronic structure of complex many-body systems by ab initio electronic structure methods. In this section we present contributions aiming to providing an up-to-date description and illustration of the main theoretical methods used by the electronic structure community for the study of problems of actual materials, of prediction of properties, and for the design of novel materials.



We acknowledge financial support from the European Union’s Horizon 2020 research and innovation program under the European Research Council (ERC Advanced Grant Agreement no. 69409). The Flatiron Institute is a division of the Simons Foundation.


  1. Carleo G, Troyer M (2017) Solving the quantum many-body problem with artificial neural networks. Science 355:602ADSMathSciNetCrossRefGoogle Scholar
  2. Cytter Y, Rabani E, Neuhauser D, Baer R (2018) Stochastic density functional theory at finite temperatures. Phys Rev B 97:115207ADSCrossRefGoogle Scholar
  3. Flick J, Ruggenthaler M, Appel H, Rubio A (2015) Kohn-Sham approach to quantum electrodynamical density functional theory: exact time-dependent effective potentials in real space. PNAS 112(15):285Google Scholar
  4. Flick J, Ruggenthaler M, Appel H, Rubio A (2017) Atoms and molecules in cavities: from weak to strong coupling in QED chemistry. PNAS 114:3026CrossRefGoogle Scholar
  5. Motta M, Zhang S (2017) Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo. J Chem Theory Comput 13:5367cCrossRefGoogle Scholar
  6. Neuhauser D, Gao Y, Arntsen C, Karshenas C, Rabani E, Baer R (2014) Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach. Phys Rev Lett 113:076402ADSCrossRefGoogle Scholar
  7. Ruggenthaler M, Tancogne-Dejean N, Flick J, Appel H, Rubio A (2018) From a quantum-electrodynamical light-matter description to novel spectroscopies. Nat Chem Rev 2, 0118CrossRefGoogle Scholar
  8. Schollwöck U (2011) The density-matrix renormalization group in the age of matrix product states. Ann Phys 326:96ADSMathSciNetCrossRefGoogle Scholar
  9. Wouters S, Jiménez-Hoyos CA, Sun Q, Kin-Lic Chan G (2016) A practical guide to density matrix embedding theory in quantum chemistry. J Chem Theory Comput 12:2706CrossRefGoogle Scholar

Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Theory DepartmentMax Planck Institute for the Structure and Dynamics of MatterHamburgGermany
  2. 2.Center for Computational Quantum Physics (CCQ)The Flatiron InstituteNew YorkUSA

Section editors and affiliations

  • Angel Rubio
    • 1
  1. 1.Theory DepartmentMPI for the Structure and Dynamics of MatterHamburgGermany

Personalised recommendations