Thesis Outline Chapters 1 Introduction   Quantum mechanics Hartree-Fock and DFT Optimization algorithms 2 STM: Theory   Bardeen formalism Tersoff-Hamann model Computational details: Grid specification Basis vectors Calculation of extents on basis vectors Constant-current scanning Top-down interpolation Dual-direction continuation along scan-line 3 STM: Applications     4 NEGF: Theory     5 NEGF: Applications     6 Carbon Nanotube Structure Generation   Relationship between CNTs and graphite Dresselhaus method for determining T Tubule radius, etc Generating the rolled/flat atomic basis Tubule relaxation algorithm Appendices A Periodic Boundary Conditions     B Gaussian Basis Functions     C Gaussian File I/O     D Molecular Surfaces with Cubist       UPDATED: 16 March 2006 My apologies, but I am not allowed to offer a PDF of my thesis for download online. My dissertation is officially copyrighted by UMI Dissertation Publishing. You can purchase a copy through that company.