Quantum Dynamics Applications in Biological and Materials Systems, Second Edition

Time-dependent spectroscopic techniques continue to push the frontier of chemical physics, but they receive scant mention in introductory courses and are poorly covered in standard texts. This text bridges the gap between what is traditionally taught in a one-semester quantum chemistry course and the modern field of chemical dynamics, presenting the quantum theory of charge and energy transport in biological systems and optical-electronic materials from a dynamic perspective. Written for graduate level courses in quantum mechanics in physics and chemistry departments and will be of interest to researchers and electrical engineers interested in optical-electronic materials.

Survey of Classical Mechanics. Newton’s Equations of Motion. Lagrangian Mechanics. Conservation Laws. Hamiltonian Dynamics. Problems and Exercises. Waves and Wave Functions. Position and Momentum Representation of |Psi. The Schrödinger Equation. Particle in a Box .Problems and Exercises. Semiclassical Quantum Mechanics. Bohr-Sommerfield Quantization .The WKB Approximation .Connection Formulas. Scattering. Problems and Exercises.Quantum Dynamics (and Other Un-American Activities). Introduction. The Two-state System. Perturbative Solutions. Dyson Expansion of the Schrödinger Equation. Time-dependent Schrödinger Equation. Time Evolution of a Two-level System. Time-dependent Perturbations. Interaction between Matter and Radiation. Application of Golden Rule: Photoionization of Hydrogen 1s. Coupled Electronic/Nuclear Dynamics. Problems and Exercises Representations and Dynamics. Schrödinger Picture: Evolution of the State Function. Heisenberg Picture: Evolution of Observables. Quantum Principle of Stationary Action. Interaction Picture. Problems and Exercises. Quantum Density Matrix. Introduction: Mixed vs Pure States. Time Evolution of the Density Matrix. Reduced Density Matrix. The Density Matrix for a Two-state System. Decoherence. Summary. Problems and Exercises. Appendix: Wigner Quasi-probability Distribution. Excitation Energy Transfer. Dipole-Dipole Interactions. Förster’s Theory. Beyond Förster. Transition Density Cube Approach. Electronic Structure of Conjugated Systems.Pi Conjugation in Organic Systems. Hückel Model Electronic Structure Models. Neglect of Differential Overlap.An Exact Solution: INDO Treatment of Ethylene. Ab Initio Treatments. Creation/Annhiliation Operator Formalism for Fermion Systems. Problems and Exercises. Electron-Phonon Coupling in Conjugated Systems. Su-Schrieffer-Heeger Model for Polyacetylene. Exciton Self-trapping. Davydov’s Soliton. Vibronic Relaxation in Conjugated Polymers Summary. Problems and Exercises. Lattice Models for Transport and Structure. Representations. Stationary States on a Lattice. Kronig-Penney Model. Quantum Scattering and Transport. Defects on Lattices. Multiple Defects. Appendix. References. Index

Eric Bittner is currently the John and Rebecca Moores Distinguished Professor of chemical physics at the University of Houston. He received his PhD from the University of Chicago in 1994 and was a National Science Foundation Postdoctoral Fellow at the University of Texas at Austin and Stanford University before moving to the University of Houston in 1997. His accolades include an NSF Career Award and a Guggenheim Fellowship. He has also held visiting appointments at the University of Cambridge, the École Normale Supérieure–Paris, and at Los Alamos National Lab. His research is in the area of quantum dynamics as applied to organic polymer semiconductors, object linking and embedding directory services (OLEDS), solar cells, and energy transport in biological systems.