Molecular Dynamics with Nonadiabatic Transitions: A Comparison of Methods
作者： Janez Mavri
DOI: 10.1080/08927020008023010
关键词: Surface hopping 、 Harmonic oscillator 、 Quantum harmonic oscillator 、 Physics 、 Molecular physics 、 Quantum 、 Density matrix 、 Coherent states 、 Quantum mechanics 、 Atomic electron transition 、 Molecular dynamics
摘要: Abstract Surface hopping (SH) and density matrix evolution (DME) methods which simulate the dynamics of quantum systems embedded in a classical environments are compared with exact quantum-dynamical calculations. These applied to study inelastic collisions particle five-level harmonic oscillator. One-dimensional, two-state models representing electronic transitions also treated. In addition, proton bistable potential bilinearly coupled bath oscillators. Vibrational spectra calculated by both compare well each other. The SH results are, general, closer full treatment than corresponding DME values. method breaks down case extended coupling reflection at low energies.
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