DECIDE: A Deterministic Mixed Quantum-Classical Dynamics Approach

Mixed quantum-classical dynamics provides an efficient way of simulating the quantum subsystems coupled to many-body environments. Many processes, including proton-transfer reactions, electron-transfer and vibrational energy transport, for example, take place in such open systems. The most accurate algorithms performing mixed simulations require very large ensembles trajectories obtain converged expectation values, which is computationally prohibitive containing even a few degrees freedom. recently developed “Deterministic evolution coordinates with initial decoupled equations” (DECIDE) method has demonstrated high accuracy low computational cost host model systems; however, these applications relied on representing equations motion subsystem adiabatic bases. While representations are convenient certain systems, position representation many other systems undergoing proton- reactions. Thus, this review, we provide step-by-step derivation DECIDE approach demonstrate how cast harmonic oscillator basis simple one-dimensional (1D) hydrogen bond model. After integrating basis, show that total system conserved calculate various quantities interest. Limitations casting incomplete also discussed.