Development and application of the S/PHI/nX library : first-principles calculations of thermodynamic properties of III-V semiconductors / by Sixten Boeck. 2009
Content
- 1 Theory
- 1.1 The Many-body problem
- 1.2 Density functional theory
- 1.3 Periodic boundary conditions
- 1.4 Integration over the Brillouin zone
- 1.5 Valence/core partitioning
- 1.6 Tight-binding methods
- 1.7 Forces in ionic systems
- 1.8 Conclusions
- 2 Methods
- 2.1 Electronic minimization schemes
- 2.1.1 Gradients -"426830A |
- 2.1.2 Search direction
- 2.1.3 Preconditioning
- 2.1.4 Conjugate gradient methods
- 2.2 Structural properties
- 2.3 Deriving thermodynamic properties
- 3 S/PHI/nX
- 3.1 Basis-set independent implementations
- 3.1.1 Matrix notation
- 3.1.2 Bra-Ket notation
- 3.1.3 Programming languages
- 3.1.4 BLAS/LAPACK interfaces
- 3.2 The Dirac notation in S/PHI/nX
- 3.3 Class Hierarchy
- 3.4 Comparison with VASP
- 3.5 Conclusions
- 4 Applications
- 5 Conclusions and Outlook
- A Computational details
- Bibliography