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First principles methods using CASTEP

  • Stewart J. Clark , Matthew D. Segall , Chris J. Pickard , Phil J. Hasnip , Matt I. J. Probert , Keith Refson and Mike C. Payne
Published/Copyright: September 25, 2009
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 220 Issue 5-6

Published Online: 2009-9-25
Published in Print: 2005-5-1

© by Oldenbourg Wissenschaftsverlag, München

Articles in the same Issue

  1. Editorial
  2. Chemical bonding in crystals: new directions
  3. First-principle studies of the lattice dynamics of crystals, and related properties
  4. Electronic structure and magnetic properties of solids
  5. Simulation of structural phase transitions by metadynamics
  6. Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods
  7. First-principle study of materials involved in incommensurate transitions
  8. Crystallography of selected high pressure elemental solids
  9. Ab initio theory of planetary materials
  10. CPMD: Car-Parrinello molecular dynamics
  11. GULP: Capabilities and prospects
  12. Program LMTART for electronic structure calculations
  13. A brief introduction to the ABINIT software package
  14. The DL_POLY molecular dynamics package
  15. First principles methods using CASTEP
  16. CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
  17. First-principles codes for computational crystallography in the Quantum-ESPRESSO package
  18. GDIS: a visualization program for molecular and periodic systems
  19. STM3: a chemistry visualization platform
https://doi.org/10.1524/zkri.220.5.567.65075

Articles in the same Issue

  1. Editorial
  2. Chemical bonding in crystals: new directions
  3. First-principle studies of the lattice dynamics of crystals, and related properties
  4. Electronic structure and magnetic properties of solids
  5. Simulation of structural phase transitions by metadynamics
  6. Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods
  7. First-principle study of materials involved in incommensurate transitions
  8. Crystallography of selected high pressure elemental solids
  9. Ab initio theory of planetary materials
  10. CPMD: Car-Parrinello molecular dynamics
  11. GULP: Capabilities and prospects
  12. Program LMTART for electronic structure calculations
  13. A brief introduction to the ABINIT software package
  14. The DL_POLY molecular dynamics package
  15. First principles methods using CASTEP
  16. CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
  17. First-principles codes for computational crystallography in the Quantum-ESPRESSO package
  18. GDIS: a visualization program for molecular and periodic systems
  19. STM3: a chemistry visualization platform
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