First principles methods using CASTEP

Artikel in diesem Heft

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