Time reversibility

Summary

A mathematical or physical process is time-reversible if the dynamics of the process remain well-defined when the sequence of time-states is reversed. A deterministic process is time-reversible if the time-reversed process satisfies the same dynamic equations as the original process; in other words, the equations are invariant or symmetrical under a change in the sign of time. A stochastic process is reversible if the statistical properties of the process are the same as the statistical properties for time-reversed data from the same process. In mathematics, a dynamical system is time-reversible if the forward evolution is one-to-one, so that for every state there exists a transformation (an involution) π which gives a one-to-one mapping between the time-reversed evolution of any one state and the forward-time evolution of another corresponding state, given by the operator equation: Any time-independent structures (e.g. critical points or attractors) which the dynamics give rise to must therefore either be self-symmetrical or have symmetrical images under the involution π. In physics, the laws of motion of classical mechanics exhibit time reversibility, as long as the operator π reverses the conjugate momenta of all the particles of the system, i.e. (T-symmetry). In quantum mechanical systems, however, the weak nuclear force is not invariant under T-symmetry alone; if weak interactions are present, reversible dynamics are still possible, but only if the operator π also reverses the signs of all the charges and the parity of the spatial co-ordinates (C-symmetry and P-symmetry). This reversibility of several linked properties is known as CPT symmetry. Thermodynamic processes can be reversible or irreversible, depending on the change in entropy during the process.

Official source

https://en.wikipedia.org/wiki/Time_reversibility

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Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approximation is valid. Worse still, due to the ubiquity of conical intersections in molecules, it is often necessary to go beyond this celebrated approximation and employ even more sophisticated methods that can describe nonadiabatic processes involving multiple coupled electronic states.Geometric integrators provide a way to simulate nonadiabatic quantum dynamics with high accuracy while exactly conserving geometric properties, such as norm, energy, symplecticity, and time reversibility. However, the exact conservation of these properties typically leads to a higher computational cost when compared with non-geometric integrators of the same order of accuracy. We remedy this lack of efficiency by employing various composition methods to obtain high-order geometric integrators, competitive in efficiency even with some non-geometric integrators.To overcome the limited applicability of the popular split-operator algorithms, we present geometric integrators that can solve the time-dependent Schroedinger equation efficiently regardless of the form of the Hamiltonian. Employing these integrators, we systematically compare the different representations of the molecular Hamiltonian for their suitability for simulating nonadiabatic dynamics at a conical intersection and find that the rarely used exact quasidiabatic Hamiltonian, which includes the often-neglected residual nonadiabatic couplings, yields the most accurate results. Accordingly, we present a method for quantifying the validity of ignoring these residual couplings and show that depending on the system, initial state, and employed quasidiabatization scheme, neglecting the residual couplings can indeed result in inaccurate dynamics.The computational cost of exact quantum simulations quickly becomes prohibitively high as the system size increases. For high-dimensional simulations, one can either optimize the available basis set, e.g., by employing adaptive phase space grids or, alternatively, employ a more approximate approach, such as mixed quantum-classical Ehrenfest dynamics, that provides a useful qualitative picture. Although Ehrenfest dynamics and exact quantum dynamics simulated on an adaptive grid may appear unrelated, we show that, surprisingly, the high-order geometric integrators for these two problems can, in fact, be obtained by using the same splitting and composition methods.

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