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Resonating valence bond wave function: from lattice models to realistic systems

Casula M
•
Yunoki S
•
Attaccalite C
•
Sorella, Sandro
2005
  • journal article

Periodico
COMPUTER PHYSICS COMMUNICATIONS
Abstract
Although mean field theories have been very successful to predict a wide range of properties for solids, the discovery of high temperature superconductivity in cuprates supported the idea that strongly correlated materials cannot be qualitatively described by a mean field approach. After the original proposal by Anderson [Science 235 (1987) 1196], there is now a large amount of numerical evidence that the simple but general resonating valence bond (RVB) wave function contains just those ingredients missing in uncorrelated theories, so that the main features of electron correlation can be captured by the variational RVB approach. Strongly correlated antiferromagnetic (AFM) systems, like Cs2CuCl4, displaying unconventional features of spin fractionalization, are also understood within this variational scheme. From the computational point of view the remarkable feature of this approach is that several resonating valence bonds can be dealt simultaneously with a single determinant, at a computational cost growing with the number of electrons similarly to more conventional methods, such as Hartree-Fock or Density Functional Theory. Recently several molecules have been studied by using the RVB wave function; we have always obtained total energies, bonding lengths and binding energies comparable with more demanding multi configurational methods, and in some cases much better than single determinantal schemes. Here we present the paradigmatic case of benzene. (c) 2005 Elsevier B.V. All rights reserved.
DOI
10.1016/j.cpc.2005.03.086
WOS
WOS:000230528100084
Archivio
http://hdl.handle.net/20.500.11767/13784
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-21244445795
https://arxiv.org/abs/cond-mat/0411745
Diritti
metadata only access
Soggetti
  • quantum Monte Carlo

  • strongly correlated s...

  • superconductivity

  • benzene

Web of Science© citazioni
6
Data di acquisizione
Mar 20, 2024
Visualizzazioni
1
Data di acquisizione
Apr 19, 2024
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