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An electron force field for simulating large scale excited electron dynamics
Julius Su and William A. Goddard III (advisor)
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Contents
List of Figures
List of Tables
Acknowledgements
Abstract
The electron force field, a method for simulating large-scale excited electron dynamics
Simulating excited electron dynamics in condensed matter
Electron force field makes large scale simulations possible.
Wave packet molecular dynamics
Reference methods for ground and excited states
History and current progress on the electron force field
Appendix A: Wave packet MD equations of motion
Appendix B: Adiabatic excited state dynamics
Bibliography
Development of an electron force field. I. Low Z atoms and hydrocarbons, and matter at extreme conditions
Introduction
General theory of the eFF
Energy expression
Bonding comes from balancing kinetic energy and electrostatics
Pauli principle causes same spin electrons to repel; a parameterization
Validation against ground state systems
Tetrahedral carbon forms bonds to other carbons and hydrogen
Carbon forms multiple bonds, with a preference for
bonding
Conformational analysis of hydrocarbon geometries
Methyl cation, radical, and anion
Homolytic versus heterolytic bond cleavage
Carbocation rearrangements
Allowed versus forbidden reactions of hydrogen
Ionic and multicenter bonds
Application to matter at extreme conditions
Dissociation and ionization of warm dense hydrogen
Dynamics of the Auger process in hydrocarbons
Conclusion
Appendix A: Derivation of Pauli function terms
Appendix B: Derivation of the Saha equation
Appendix C: Hartree-Fock orbital energies versus photoelectron energies
Bibliography
Development of an electron force field. II. New treatment of p-like electrons, resulting in improved accuracy for first-row atoms, atom hydrides, and hydrocarbons
Introduction
Methods
Energy expression
Explanation of the energy expressions
Results and discussion
Atom ionization potentials and polarizabilities
Atom hydrides
Carbon-carbon single and multiple bonds
Heteroatoms single and multiple bonds
Van der Waals dimers and hydrogen bonds
Too-small sterics cause other problems
Conclusion
Supplemental tables
Bibliography
Development of an electron force field. III. Metallic electrons and the uniform electron gas. Creation of a correlation function
Introduction
Energy expressions
On the exchange and correlation partitioning of energies
Exchange and correlation functions for the uniform electron gas
Static properties of the uniform electron gas
Dynamic properties of the uniform electron gas
Exchange and correlation functions for systems with nuclei
Performance of new functions on systems with nuclei
Conclusion
Supplemental tables
Bibliography
About this document ...
Julius 2008-04-29
bonding