QUANTUM SIMULATION OF REACTION DYNAMICS BY DENSITY-MATRIX EVOLUTION

A density matrix evolution(DME) method to simulate the dynamics of qua ntum systems embedded in a classical environment is presented. The met hod is applicable when the quantum dynamical degrees of freedom can be described in a Hilbert space of limited dimensionality. The method is applied to the case of proton-transfer reactions in a fluctuating dou ble-well potential [details are given in the following paper in this i ssue] and compared to other analytical and numerical solutions. The em bedding of the quantum system within the classical system by using con sistent equations of motion for the classical system with-proper conse rvation properties is discussed and applied to the one-dimensional col lision of a classical particle with a quantum oscillator.