Molecular dynamics at an energy-level crossing

Energy level crossings in molecular dynamics

Energy level crossings are the landmarks that separate classical from quantum mechanical modeling of molecular systems. They induce non-adiabatic transitions between the otherwise adiabatically decoupled electronic level spaces. This review covers results on the analysis of propagation through level crossings of codimension two, a mathematical justification of surface hopping algorithms, and a ...

بررسی آنالیز آمار level crossing

مرحله گذارقطع یک راهکار بسیارسودمند جهت تجزیه وتحلیل سری های زمانی تصادفی است. مادراین پایان نامه با معرفی این روش به تحقیق در مورد سری های زمانی فواصل ضربان قلب و سری زمانی شاخص بورس سهام چندشرکت وزبری سطح دررشد لایه های نازک می پردازیم. دراین روش می توان بااستفاده از تابع توزیع چگالی احتمال ?_?^+ نسبت به ? وهمچنین تابع توزیع چگالی احتمال بیشترین نقاط برخورد نسبت به مقدار شیب، تمایز قلب سالم و...

Geometry of an adiabatic passage at a level crossing

We discuss adiabatic quantum phenomena at a level crossing. Given a path in the parameter space which passes through a degeneracy point, we find a criterion which determines whether the adiabaticity condition can be satisfied. For paths that can be traversed adiabatically we also derive a differential equation which specifies the time dependence of the system parameters, for which transitions b...

Energy study at different solvents for potassium Channel Protein by Monte Carlo, Molecular and Langevin Dynamics Simulations

Potassium Channels allow potassium flux and are essential for the generation of electric current acrossexcitable membranes. Potassium Channels are also the targets of various intracellular controlmechanisms; such that the suboptimal regulation of channel function might be related to pathologicalconditions. Realistic studies of ion current in biologic channels present a major challenge for compu...

Ferroelectricity at molecular level