Self-Consistent Field Theory

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This chapter provides more detailed information about how to use any of the PSCF programs to perform SCFT calculations and SCFT parameter sweeps. The following chapter provides analogous information about PS-FTS calculations.

Contents:

1. Self-Consistent Field Theory
2. Iteration Algorithms
3. Parameter Sweeps
4. Parameter Files
   
   • One-dimensional systems (pscf_1d)
   • Periodic systems (pscf_pc and pscf_pg)
5. Field Files
   
   • One-dimensional Fields (pscf_1d)
   • Periodic Fields (pscf_pc and pscf_pg)
     • Basis Format
     • R-Grid Format
     • K-Grid Format
6. Command Files
   
   • One-dimensional systems (pscf_1d)
   • Periodic systems (pscf_pc and pscf_pg)
7. Thermodynamic Properties
8. Crystal Unit Cells
9. Space Groups
10. Environments – Confinement and External Fields
11. Thin-Film Confinement
12. Visualization
13. Python Tools
14. Appendix: Modified Diffusion Equations
15. Appendix: Periodic Functions and Fourier Series
16. Appendix: Space Group Symmetry
17. Appendix: Symmetry-Adapted Bases

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