Analysis of the Forward-Backward Trajectory Solution for the Mixed Quantum-Classical Liouville Equation
arXiv:1302.2085 · doi:10.1063/1.4798221
Abstract
Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis [J. Chem. Phys. 137, 22A507 (2012)] is one such scheme. It simulates the dynamics via the propagation of forward and backward trajectories of quantum coherent state variables, and the propagation of bath trajectories on a mean-field potential determined jointly by the forward and backward trajectories. An analysis of the properties of this solution, numerical tests of its validity and an investigation of its utility for the study of nonadiabtic quantum processes are given. In addition, we present an extension of this approximate solution that allows one to systematically improve the results. This extension, termed the jump forward-backward trajectory solution, is analyzed and tested in detail and its various implementations are discussed.
34 pages, 6 figures
References in corpus (4)
- Modified-scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes
- Mapping quantum-classical Liouville equation: projectors and trajectories
- Nonadiabatic Dynamics in Open Quantum-Classical Systems: Forward-Backward Trajectory Solution
- Analysis of the quantum-classical Liouville equation in the mapping basis
Cited by in corpus (30)
- A coupled-trajectory quantum-classical approach to decoherence in non-adiabatic processes
- Generalized spin mapping for quantum-classical dynamics
- Spin-mapping approach for nonadiabatic molecular dynamics
- A mapping approach to surface hopping
- Surface hopping from the perspective of quantum-classical Liouville dynamics
- On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics
- Capturing Vacuum Fluctuations and Photon Correlations in Cavity Quantum Electrodynamics with Multi-Trajectory Ehrenfest Dynamics
- Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations
- Coherent State Mapping Ring-Polymer Molecular Dynamics for Non-Adiabatic quantum propagations
- Benchmarking Semiclassical and Perturbative Methods for Real-time Simulations of Cavity-Bound Emission and Interference
- Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
- A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory
- Deriving the exact nonadiabatic quantum propagator in the mapping variable representation
- Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes
- A partially linearized spin-mapping approach for nonadiabatic dynamics. II. Analysis and comparison with related approaches
- A partially linearized spin-mapping approach for simulating nonlinear optical spectra
- Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry
- Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models
- Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation
- Efficient and Deterministic Propagation of Mixed Quantum-Classical Liouville Dynamics
- Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics
- State Dependent Ring Polymer Molecular Dynamics for Investigating Excited Nonadiabatic Dynamics
- Ab-initio Symmetric Quasi-Classical Approach to Investigate Molecular Tully Models
- Thermal quantum time-correlation functions from classical-like dynamics
- Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics
- Non-Adiabatic Ring Polymer Molecular Dynamics with Spin Mapping Variables
- Exciton Dissociation and Charge Separation at Donor-Acceptor Interfaces from Quantum-Classical Dynamics Simulations
- Generalized Discrete Truncated Wigner Approximation for Nonadiabtic Quantum-Classical Dynamics
- Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian
- Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics