Due to the Heisenberg uncertainty principle, various classical systems differing only on the scale smaller than Planck's cell correspond to the same quantum system. We use this fact to find a unique semiclassical representation without the Van Vleck determinant, applicable to a large class of correlation functions expressible as quantum fidelity. As in the Feynman path integral formulation of quantum mechanics, all contributing trajectories have the same amplitude: that is why we denote it the "dephasing representation." By relating our approach to the problem of existence of true trajectories near numerically-computed chaotic trajectories, we make the approximation rigorous for any system in which the shadowing theorem holds. Numerical implementation only requires computing actions along the unperturbed trajectories and not finding the shadowing trajectories. While semiclassical linear-response theory was used before in quasi-integrable and chaotic systems, here its validity is justified in the most generic, mixed systems. Dephasing representation appears to be a rare practical method to calculate quantum correlation functions in nonuniversal regimes in many-dimensional systems where exact quantum computations are impossible.
Due to the Heisenberg uncertainty principle, various classical systems differing only on the scale smaller than Planck's cell correspond to the same quantum system. We use this fact to find a unique semiclassical representation without the Van Vleck determinant, applicable to a large class of correlation functions expressible as quantum fidelity. As in the Feynman path integral formulation of quantum mechanics, all contributing trajectories have the same amplitude: that is why we denote it the "dephasing representation." By relating our approach to the problem of existence of true trajectories near numerically-computed chaotic trajectories, we make the approximation rigorous for any system in which the shadowing theorem holds. Numerical implementation only requires computing actions along the unperturbed trajectories and not finding the shadowing trajectories. While semiclassical linear-response theory was used before in quasi-integrable and chaotic systems, here its validity is justified in the most generic, mixed systems. Dephasing representation appears to be a rare practical method to calculate quantum correlation functions in nonuniversal regimes in many-dimensional systems where exact quantum computations are impossible.
A general semiclassical expression for quantum fidelity (Loschmidt echo) of arbitrary pure and mixed states is derived. It expresses fidelity as an interference sum of dephasing trajectories weighed by the Wigner function of the initial state, and does not require that the initial state be localized in position or momentum. This general dephasing representation is special in that, counterintuitively, all of fidelity decay is due to dephasing and none is due to the decay of classical overlaps. Surprising accuracy of the approximation is justified by invoking the shadowing theorem: twice--both for physical perturbations and for numerical errors. Beyond justifying the approximation, the shadowing theorem makes the dephasing representation practical: without shadowing it would be impossible to find numerically the precise trajectories needed in a semiclassical approximation. It is shown how the general expression reduces to the previously known special forms for localized states. The superiority of the general over the specialized forms is explained and supported by numerical tests for wave packets, nonlocal pure states, and for simple and random mixed states. The tests are done in nonuniversal regimes in mixed phase space where detailed features of fidelity are important. Although semiclassically motivated, the present approach is valid for abstract systems with a finite Hilbert basis provided that the discrete Wigner transform is used. This makes the method applicable, via a phase-space approach, to problems of quantum computation.
This thesis is focused on classical and semiclassical approximations of a specific quantum time correlation function, the “quantum fidelity.” Namely, we rigorously study the efficiency of a continuous class of algorithms for the evaluation of its classical limit and both the cost and the error of a particular semiclassical approximation of it. In the physics domain, quantum fidelity can be used to study the cross section of inelastic neutron scattering and phenomena like decoherence and irreversibility in NMR experiments. In chemical physics, quantum fidelity can be employed to compute the spectrum of a quantum state, to evaluate the accuracy of quantum dynamics on an approximate potential energy surface, and to verify the importance of nonadiabatic electronic transitions in molecules. Unfortunately, as for any numerical simulation of a quantum dynamical object, many-dimensional calculations of quantum fidelity are extremely expensive computationally. Classical methods, not including any quantum effect, are generally believed to be efficient approximations for the numerical evaluation of large systems’ properties when quantum effects are not important. We prove that, previous to this research, the computational costs of available algorithms for the simulation of classical fidelity increased exponentially with the number of degrees of freedom and we single out, within a continuous family of algorithms, the only one for which the number of trajectories needed for convergence is independent of the system’s dimensionality. Recently a semiclassical method, called “dephasing representation” (DR), has been proposed to approximate quantum fidelity accurately and efficiently. Although semiclassical methods, approximately including all types of quantum effects, are generally more accurate but much less efficient than classical methods, we prove that for the semiclassical DR there exists at least one algorithm for which the number of trajectories needed for convergence is independent of dimensionality and also that this semiclassical algorithm is even faster than the most efficient classical fidelity algorithm previously singled out. Encouraged by the surprising efficiency of the specific semiclassical method, we investigate the error of the DR compared to the quantum benchmark.
We present a comprehensive study of semiclassical phase-space propagation in the Wigner representation, emphasizing numerical applications, in particular as an initial-value representation. Two semiclassical approximation schemes are discussed. The propagator of the Wigner function based on van Vleck's approximation replaces the Liouville propagator by a quantum spot with an oscillatory pattern reflecting the interference between pairs of classical trajectories. Employing phase-space path integration instead, caustics in the quantum spot are resolved in terms of Airy functions. We apply both to two benchmark models of nonlinear molecular potentials, the Morse oscillator and the quartic double well, to test them in standard tasks such as computing autocorrelation functions and propagating coherent states. The performance of semiclassical Wigner propagation is very good even in the presence of marked quantum effects, e.g., in coherent tunneling and in propagating Schrodinger cat states, and of classical chaos in four-dimensional phase space. We suggest options for an effective numerical implementation of our method and for integrating it in Monte-Carlo-Metropolis algorithms suitable for high-dimensional systems.
The Loschmidt echo is a measure of quantum irreversibility and is determined by the fidelity amplitude of an imperfect time-reversal protocol. Fidelity amplitude plays an important role both in the foundations of quantum mechanics and in its applications, such as time-resolved electronic spectroscopy. We derive an exact path integral formula for the fidelity amplitude and use it to obtain a series of increasingly accurate semiclassical approximations by truncating an exact expansion of the path integral exponent. While the zeroth-order expansion results in a remarkably simple, yet non-trivial approximation for the fidelity amplitude, the first-order expansion yields an alternative derivation of the so-called 'dephasing representation,' circumventing the use of a semiclassical propagator as in the original derivation. We also obtain an approximate expression for fidelity based on the second-order expansion, which resolves several shortcomings of the dephasing representation. The rigorous derivation from the path integral permits the identification of sufficient conditions under which various approximations obtained become exact.
While rigorous quantum dynamical simulations of many-body systems are extremely difficult (or impossible) due to exponential scaling with dimensionality, the corresponding classical simulations ignore quantum effects. Semiclassical methods are generally more efficient but less accurate than quantum methods and more accurate but less efficient than classical methods. We find a remarkable exception to this rule by showing that a semiclassical method can be both more accurate and faster than a classical simulation. Specifically, we prove that for the semiclassical dephasing representation the number of trajectories needed to simulate quantum fidelity is independent of dimensionality and also that this semiclassical method is even faster than the most efficient corresponding classical algorithm. Analytical results are confirmed with simulations of fidelity in up to 100 dimensions with 2(1700)-dimensional Hilbert space.
We obtain an initial-value representation for the quantum Loschmidt echo from the semiclassical theory of Wigner function evolution, together with the classical first-order perturbation theory. In the limit of small actions, the amplitude of each trajectory reduces to unity, just as in the dephasing representation introduced by Vaníček [Phys. Rev. E 70, 055201(R) (2004)], but these trajectories are generated here by the mean Hamiltonian for both the forward and the backward motion. This slight change of action may substantially alter the phase. The amplitude correction depends on the second derivative of the action. This improved dephasing approximation is verified to work even for quadratic Hamiltonians, for which the semiclassical evolution is exact, thus extending the range of application beyond its original scope in quantum chaos.