Intro; Supervisors' Foreword; Abstract; Acknowledgements; Contents; Abbreviations; 1 Introduction; References; 2 Physical Motivation; 2.1 Radiation Damage; 2.1.1 Radiation Damage in Metals; 2.1.2 Radiation Damage in Biological Systems; 2.2 Ultrashort Laser Heating of Metals; References; 3 Simulating Electrons and Phonons: Effective Temperature Methods; 3.1 An Effective Temperature Model for Radiation Cascades; 3.2 The Two-Temperature Model (2TM); 3.3 The 2TM in MD Simulations; 3.3.1 Augmented MD Models, the Langevin Equation; 3.3.2 Inhomogeneous Models; References

5.8 Implementing ECEID in a Computer Simulation5.8.1 Code Breakdown; References; 6 ECEID Validation; 6.1 Comparison with an Exact Simulation; 6.1.1 An Exact Limit on a 2-Level System with 1 Oscillator; 6.1.2 Extension to a 3/Many-Level System with 2 Oscillators; 6.2 Mimicking an Extended System and Energy Conservation; 6.3 Validating the Open Boundaries; 6.4 Joule Heating; 6.4.1 A Microscopic Ohm's Law; 6.4.2 Onsite Disorder; 6.5 Code Performance; References; 7 Thermalization with ECEID; 7.1 The System; 7.2 An Entropic Definition of Temperature; 7.3 Comparison with Ehrenfest Dynamics

7.4 Results7.4.1 Thermalization; 7.4.2 Population Inversion; 7.4.3 Kinetic Model; References; 8 Inelastic Electron Injection in Water; 8.1 Water Molecule; 8.1.1 A Simple Water Model; 8.1.2 Embedding Setup; 8.1.3 Elastic Transmission; 8.1.4 ECEID Comparison with Elastic Averages; 8.1.5 The Landauer and the High Mass Limit; 8.1.6 Current Assisted Phonon Heating; 8.2 Water Chain; 8.2.1 The Model; 8.2.2 Simulation Details; 8.2.3 Electron-Pulse Injection; 8.2.4 Electron-Gun Injection; 8.2.5 Eigenstate Lifetime and Band Edge Trapping; References; 9 A New Development: ECEID xp