Abstract
The next set of 12 chapters provides an overview of the new advances since the first edition of the Handbook of Materials Modeling in 2005 regarding the description of the ground-state and excited-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.
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References
Carleo G, Troyer M (2017) Solving the quantum many-body problem with artificial neural networks. Science 355:602
Cytter Y, Rabani E, Neuhauser D, Baer R (2018) Stochastic density functional theory at finite temperatures. Phys Rev B 97:115207
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):285
Flick J, Ruggenthaler M, Appel H, Rubio A (2017) Atoms and molecules in cavities: from weak to strong coupling in QED chemistry. PNAS 114:3026
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 13:5367c
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 113:076402
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, 0118
Schollwöck U (2011) The density-matrix renormalization group in the age of matrix product states. Ann Phys 326:96
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 12:2706
Acknowledgments
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.
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Rubio, A. (2020). Electronic Structure of Materials by Ab Initio Methods: Overview. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_90
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DOI: https://doi.org/10.1007/978-3-319-44677-6_90
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