Book contents
- Frontmatter
- Contents
- Preface
- Acknowledgments
- Notation
- Part I Overview and background topics
- Part II Density functional theory
- Part III Important preliminaries on atoms
- Part IV Determination of electronic structure: the three basic methods
- Part V Predicting properties of matter from electronic structure – recent developments
- Appendix A Functional equations
- Appendix B LSDA and GGA functionals
- Appendix C Adiabatic approximation
- Appendix D Response functions and Green's functions
- Appendix E Dielectric functions and optical properties
- Appendix F Coulomb interactions in extended systems
- Appendix G Stress from electronic structure
- Appendix H Energy and stress densities
- Appendix I Alternative force expressions
- Appendix J Scattering and phase shifts
- Appendix K Useful relations and formulas
- Appendix L Numerical methods
- Appendix M Iterative methods in electronic structure
- Appendix N Code for empirical pseudopotential and tight-binding
- Appendix O Units and conversion factors
- References
- Index
Appendix N - Code for empirical pseudopotential and tight-binding
Published online by Cambridge University Press: 05 June 2012
- Frontmatter
- Contents
- Preface
- Acknowledgments
- Notation
- Part I Overview and background topics
- Part II Density functional theory
- Part III Important preliminaries on atoms
- Part IV Determination of electronic structure: the three basic methods
- Part V Predicting properties of matter from electronic structure – recent developments
- Appendix A Functional equations
- Appendix B LSDA and GGA functionals
- Appendix C Adiabatic approximation
- Appendix D Response functions and Green's functions
- Appendix E Dielectric functions and optical properties
- Appendix F Coulomb interactions in extended systems
- Appendix G Stress from electronic structure
- Appendix H Energy and stress densities
- Appendix I Alternative force expressions
- Appendix J Scattering and phase shifts
- Appendix K Useful relations and formulas
- Appendix L Numerical methods
- Appendix M Iterative methods in electronic structure
- Appendix N Code for empirical pseudopotential and tight-binding
- Appendix O Units and conversion factors
- References
- Index
Summary
The “TBPW” code is a modular code for Slater–Koster orthogonal tight-binding (TB, Sec. 14.4) and plane wave empirical pseudopotential (EPM, Sec. 12.6) calculations of electron energies in finite systems or bands in crystals. This appendix is a schematic description. A much more complete description, sample files, and the full source codes are available on-line at the site given in Ch. 24.
TBPW is meant to be an informative, instructional code that can bring out much of the physics of electronic structure. It has many of the main features of full density functional codes, but is much simpler. A main characteristic is that the codes are modular and are organized to separate the features common to all electronic structure calculations from the aspects that are specialized to a given method.
A sample input file is given below in Sec. N.4. The input file uses keywords that are recognized by the input routines, so that the same file can be used for either TB or PW calculations.
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- Electronic StructureBasic Theory and Practical Methods, pp. 570 - 574Publisher: Cambridge University PressPrint publication year: 2004