Skip to main content
SpringerLink
Log in

Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

  • Book
  • © 1996

Overview

Editors:
  1. Cesare Pisani

    1. Department of Inorganic, Physical and Materials Chemistry, University of Torino, Torino, Italy

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Lecture Notes in Chemistry (LNC, volume 67)

This is a preview of subscription content, log in via an institution to check access.

Access this book

Log in via an institution
eBook USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (16 chapters)

  1. Front Matter

    Pages I-VII
    Download chapter PDF

  2. Crystal Lattices and Crystal Symmetry

    • Davide Viterbo
    Pages 1-29

  3. The Language of Band Theory

    • Roberto Dovesi
    Pages 31-46

  4. Ab-Initio Approaches to the Quantum-Mechanical Treatment of periodic Systems

    • Cesare Pisani
    Pages 47-75

  5. Reciprocal Space Integration and Special-Point Techniques

    • Andrea Dal Corso
    Pages 77-89

  6. Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals

    • Mauro Causà
    Pages 91-100

  7. Hartree-Fock Treatment of Spin-Polarized Crystals

    • Edoardo Aprà
    Pages 101-112

  8. The Quantum Theory of Periodic Systems on Modern Computers

    • Nicholas M. Harrison
    Pages 113-124

  9. The CRYSTAL code

    • Carla Roetti
    Pages 125-137

  10. Description of an LAPW DF Program (WIEN95)

    • Karlheinz Schwarz, Peter Blaha
    Pages 139-153

  11. A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies

    • Andrea Dal Corso
    Pages 155-178

  12. Total Energy and Related Properties

    • Roberto Dovesi
    Pages 179-207

  13. Lattice Dynamics and Thermodynamic Properties

    • Michele Catti
    Pages 209-225

  14. Loss of Symmetry in Crystals: Surfaces and Local Defects

    • Cesare Pisani
    Pages 227-244

  15. One-Electron Density Matrices and Related Observables

    • Wolf Weyrich
    Pages 245-272

  16. Macroscopic Dielectric Polarization: Hartree-Fock Theory

    • Raffaele Resta
    Pages 273-288

  17. The Hubbard Models and Superconductivity

    • Mario Rasetti
    Pages 289-319

  18. Back Matter

    Pages 321-332
    Download chapter PDF
Back to top

Keywords

About this book

A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.

Editors and Affiliations

  • Department of Inorganic, Physical and Materials Chemistry, University of Torino, Torino, Italy

    Cesare Pisani

Bibliographic Information

  • Book Title: Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

  • Editors: Cesare Pisani

  • Series Title: Lecture Notes in Chemistry

  • DOI: https://doi.org/10.1007/978-3-642-61478-1

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 1996

  • Softcover ISBN: 978-3-540-61645-0Published: 18 November 1996

  • eBook ISBN: 978-3-642-61478-1Published: 06 December 2012

  • Series ISSN: 0342-4901

  • Series E-ISSN: 2192-6603

  • Edition Number: 1

  • Number of Pages: VIII, 332

  • Number of Illustrations: 7 b/w illustrations

  • Topics: Physical Chemistry, Organic Chemistry

Publish with us

Policies and ethics

Back to top

Search

Navigation