Chapter 16. Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions

  1. Prof. Dr. Martin Kaupp3,
  2. Dr. Michael Bühl Priv. Doz.4,
  3. Dr. Vladimir G. Malkin DrSc.5
  1. Chris J. Pickard1,
  2. Francesco Mauri2

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch16

Book Title

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

Additional Information

How to Cite

Pickard, C. J. and Mauri, F. (2004) Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions, in Calculation of NMR and EPR Parameters: Theory and Applications (eds M. Kaupp, M. Bühl and V. G. Malkin), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527601678.ch16

Editor Information

  1. 3

    Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany

  2. 4

    Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 5

    Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic

Author Information

  1. 1

    University of Cambridge, Cavendish Laboratory, TCM Group, Madingley Rd., Cambridge, CB3 OHE, Great Britain

  2. 2

    Laboratoire de Minéralogie-Cristallogr. de Paris, Université Pierre et Marie Curie, tour 16, case 115, 4 Place Jussieu, 75252 Paris, Cedex 05, France

Publication History

  1. Published Online: 9 JUN 2004
  2. Published Print: 25 MAY 2004

ISBN Information

Print ISBN: 9783527307791

Online ISBN: 9783527601677

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CHAPTER TOOLS

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Keywords:

  • magnetic resonance parameters;
  • calculations in solids and liquids;
  • boundary conditions;
  • cluster approaches;
  • infinite crystals;
  • planewave-GIPAW method;
  • future challenges

Summary

This chapter contains sections titled:

  • Introduction

  • Cluster Approaches to Extended Systems

  • The Limitations of the Cluster Approach

  • Infinite Crystals, Periodic Boundary Conditions

  • Magnetic Resonance Parameters within Periodic Boundary Conditions

  • Applications of the Planewave-GIPAW Method

  • Work in Progress and Future Challenges

  • Conclusion

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