1  Introduction
 1.1  The Bias Temperature Instability
 1.2  BTI Modeling
 1.3  The Reaction-Diffusion Model for NBTI
 1.4  Defect-Centered Models
 1.5  A Multi-State Multi-Phonon Model for BTI and RTN
 1.6  The Search for the BTI Defect
2  Theory of States and Reactions
 2.1  Problem Statement: The Molecular Hamiltonian
 2.2  The Born-Oppenheimer Approximation
 2.3  Electronic Structure Methods
  2.3.1  Self-Consistent Field Methods: Hartree-Fock
  2.3.2  Self-Consistent Field Methods: Density Functional Theory
  2.3.3  Explicit Many-Body Methods
  2.3.4  Empirical Methods
 2.4  The Nuclear Problem: Chemical Microstates
 2.5  Chemical States and Reactions
 2.6  The Chemical Master Equation
 2.7  The Calculation of Rates
 2.8  Barrier Hopping Transitions
 2.9  Multi-Phonon Transitions
  2.9.1  Vibronic Coupling
  2.9.2  Quantum Mechanical Theory of Vibronic Transitions
  2.9.3  Model Matrix Elements
  2.9.4  The Line Shape Function
  2.9.5  Line Shapes for Non-Radiative Transitions
 2.10  Vibronic Transitions with Classical Nuclei
 2.11  Solution of the Master Equation
  2.11.1  Subsystems, Well-Stirredness, and Diffusion
 2.12  Reaction Rate Equations
3  A Microscopic Reaction-Diffusion Model for NBTI
 3.1  The Microscopic RD Model
 3.2  Results and Discussion
  3.2.1  General Behavior of the Microscopic RD Model
  3.2.2  Recovery
  3.2.3  Approximations in the Macroscopic Model
  3.2.4  A Real-World Example
  3.2.5  Increased Interface Diffusion
 3.3  Related Work
4  Atomistic Modeling and the BTI Defect
 4.1  Atomistic Defect Models
  4.1.1  Parameters of the DFT Calculations
  4.1.2  Defect Structures
 4.2  Barrier Hopping Transitions
 4.3  Macroscopic Device Simulation
 4.4  Non-Radiative Transitions in the Device-Defect System
 4.5  Energy Levels
 4.6  Extraction of the Quantum Mechanical Line Shape Functions
 4.7  Extraction of the Classical Line Shapes
 4.8  Density Functional Dependence
 4.9  Energy Alignment
 4.10  Discussion of the DFT Results in the Context of BTI
 4.11  Hole Capture Rates
 4.12  Related Work
5  Conclusion and Outlook
 5.1  The Microscopic Limit of the RD model for NBTI
 5.2  Atomistic Modeling and the BTI Defect