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Properties and Applications of Amorphous Materials pp 189–220Cite as

First Principles Electronic Structure Methods

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Part of the book series: NATO Science Series ((NAII,volume 9))

Abstract

The behavior of amorphous solids, as in any other material, depends ultimately on their electronic properties. The electrons are the ultimate responsible for the binding of the atoms that build the material, and the structure of the electronic states in space and energy determines its properties and its response to the environment. Since the early days of quantum mechanics, the prospect of being able to solve the equations that govern the microscopic behavior of electrons and nuclei, has made us dream of being capable of understanding and predicting the properties of condensed matter in detail. Legend has it that Paul Dirac, shortly after the first demonstrations of the success of the Schrödinger equation, pointed out this possibility, although he was skeptical due to the great complexity of the equations, which allowed solution only in the most simple systems. Although the basic quantum theory has remained unperturbed, our capability to solve its equations has improved tremendously. Both the development of powerful numerical techniques (hand in hand with the advent and continuous improvement of the power of digital computers), and the derivation of approximate schemes to simplify the coupled many-body quantummechanical problem, has brought us to a situation in which it is possible to solve systems as complex as biological molecules such as DNA.

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Author information

Authors and Affiliations

  1. Institut de Ciència de Materials de Barcelona (CSIC), 08193, Bellaterra, Spain

    Pablo Ordejón

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  1. Pablo Ordejón
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Editors and Affiliations

  1. Physics and Astronomy Department, Michigan State University, East Lansing, Michigan, USA

    M. F. Thorpe

  2. Joint Laboratory of Solid State Chemistry of Czech Academy of Sciences and University of Pardubice, Pardubice, Czech Republic

    L Tichý

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© 2001 Springer Science+Business Media Dordrecht

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Ordejón, P. (2001). First Principles Electronic Structure Methods. In: Thorpe, M.F., Tichý, L. (eds) Properties and Applications of Amorphous Materials. NATO Science Series, vol 9. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0914-0_12

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  • DOI: https://doi.org/10.1007/978-94-010-0914-0_12

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-6811-3

  • Online ISBN: 978-94-010-0914-0

  • eBook Packages: Springer Book Archive

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