多能态结构量子跃迁的半经典建模与算法.pdfVIP

SemiclassicalModelsforQuantum SystemsandBandCrossings DissertationSubmittedto TsinghuaUniversity in partialfulfillmentoftherequirement forthedegreeof DoctorofPhilosophy in Mathematics by Chai Lihui DissertationSupervisor: ProfessorJinShi AssociateSupervisor: ProfessorHuangZhongyi June, 2013 Schrödinger Schrödinger Schrödinger Bloch Born-Oppenheimer Schrödinger Liouville . Schrödinger Schrödinger Liouville Wigner Schrödinger Wigner Liouville : • Liouville ; • Liouville ; • . Liouville Liouville Liouville Schrödinger I Abstract Abstract Multibandquantumsystemsplayfundamentalrolesinthestudyofsolidstatephysics andquantumchemistry. TheyareusuallydescribedbysomeSchrödingerequations,such astheSchrödingerequationwithaperiodicpotentialtodescribethemotionofelectronsin acrystallattice,andthemultilevelSchrödingersystemtodescribethemoleculardynamics in chemical reaction. These equations can be diagonalized through specific basis repre- sentation, in which the techniques such as Bloch decomposition and Born-Oppenheimer approximation may be used. Under the adiabatic assumption, the energy bands are well separated and the Schrödinger equation has a semi-classical limit governed by