Quantum states can be described equivalently by density matrices, Wigner functions or quantum tomograms. We analyze the accuracy and performance of three related semiclassical approaches to quantum dynamics, in particular with respect to their numerical implementation. As test cases, we consider the time evolution of Gaussian wave packets in different one-dimensional geometries, whereby tunneling, resonance and anharmonicity effects are taken into account. The results and methods are benchmarked against an exact quantum mechanical treatment of the system, which is based on a highly efficient Chebyshev expansion technique of the time evolution operator.
The description of the universe evolving in time according to general relativity is given in comparison with the quantum description of the same universe in terms of semiclassical wave functions. The spacetime geometry is determined by the Robertson-Walker metric. It is shown that the main equation of the quantum geometrodynamics is reduced to the non-linear Hamilton-Jacobi equation. Its non-linearity is caused by a new source of the gravitational field, which has a purely quantum dynamical nature, and is additional to ordinary matter sources. In the semiclassical approximation, the non-linear…
The mathematical possibility of coupling two quantum dynamic systems having two different Planck constants, respectively, is investigated. It turns out that such canonical dynamics are always irreversible. Semiclassical dynamics is obtained by letting one of the two Planck constants go to zero. This semiclassical dynamics will preserve positivity, as expected, so an improvement of the earlier proposals by Aleksandrov and by Boucher and Traschen is achieved. Coupling of quantized matter to gravity is illustrated by a simplistic example.
The usual semiclassical approximation for atom-field dynamics consists in substituting the field operators by complex numbers related to the (supposedly large enough) intensity of the field. We show that a semiclassical evolution for coupled systems can always be obtained by frequent Zeno-like measurements on the state of one subsystems, independently of the field intensity in the example given. We study the Jaynes Cummings model from this perspective.
We propose to use semiclassical methods to treat laser control problems of chemical reaction dynamics. Our basic strategy is as follows: Laser-driven chemical reactions are considered to consist of two processes. One is the wavepacket propagation on an adiabatic potential energy surface (PES), and the other is the electronic transition between PES's. Because the latter process is mathematically equivalent to nonadiabatic transitions between Floquet (dressed) states, we can control such a process using the semiclassical Zhu-Nakamura theory for nonadiabatic transitions. For the former process, w…
We analyze the dynamical generation of entanglement in systems of two interacting spins initially prepared in a product of spin coherent states. For arbitrary time-independent Hamiltonians, we derive a semiclassical expression for the purity of the reduced density matrix as function of time. The final formula, subsidiary to the linear entropy, shows that the short-time dynamics of entanglement depends exclusively on the stability of trajectories governed by the underlying classical Hamiltonian. Also, this semiclassical measure is shown to reproduce the general properties of its quantum counter…
Semiclassical (stochastic) wave equations are proposed for the coupled dynamics of atomic quantum states and semiclassical radiation field. All relevant predictions of standard unitary quantum dynamics are exactly reproducible in the framework of stochastic wave equation model. We stress in such a way that the concept of stochastic wave equations is not to be restricted to the widely used Markovian approximation.
An analysis of the semiclassical regime of the quantum-classical transition is given for open, bounded, one dimensional chaotic dynamical systems. Environmental fluctuations -- characteristic of all realistic dynamical systems -- suppress the development of fine structure in classical phase space and damp nonlocal contributions to the semiclassical Wigner function which would otherwise invalidate the approximation. This dual regularization of the singular nature of the semiclassical limit is demonstrated by a numerical investigation of the chaotic Duffing oscillator.
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter interactions in quantum cavities. The model system of interest features spontaneous emission, interference, and strong coupling behaviour, and necessitates the consideration of vacuum fluctuations and correlated light-matter dynamics. We compare a selection of approximate dynamics approaches including fewest switches surface hopping, multi-trajectory Ehrenfest dynami…
In previous articles [J. Chem. Phys. 121 4501 (2004), J. Chem. Phys. 124 034115 (2006), J. Chem. Phys. 124 034116 (2006), J. Phys. Chem. A 111 10400 (2007)] a bipolar counter-propagating wave decomposition, Psi = Psi+ + Psi-, was presented for stationary states Psi of the one-dimensional Schrodinger equation, such that the components Psi+- approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well-behaved, even when Psi has many nodes, or is wildly oscillatory. In this paper, the method is generalized for time-…
We study the quantum tunnel effect through a potential barrier employing a semiclassical formulation of quantum mechanics based on expectation values of configuration variables and quantum dispersions as dynamical variables. The evolution of the system is given in terms of a dynamical system for which we are able to determine effective trajectories for individual particles, in a total resemblance of the Bohmian description of quantum mechanics. We obtain a type of semiclassical confinement for particles in a similar way as with the quantum potential, and also determine a semiclassical transmis…
In previous articles [J. Chem. Phys. 121 4501 (2004), J. Chem. Phys. 124 034115 (2006), J. Chem. Phys. 124 034116 (2006)] a bipolar counter-propagating wave decomposition, Psi = Psi+ + Psi-, was presented for stationary states Psi of the one-dimensional Schrodinger equation, such that the components Psi+- approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well-behaved, even when Psi has many nodes, or is wildly oscillatory. In this paper, the method is generalized for multisurface scattering applications, an…
A semiclassical Bohr-Sommerfeld approximation is derived for an N-particle, two-mode Bose-Hubbard system modeling a Bose-Einstein condensate in a double-well potential. This semiclassical description is based on the `classical' dynamics of the mean-field Gross-Pitaevskii equation and is expected to be valid for large N. We demonstrate the possibility to reconstruct quantum properties of the N-particle system from the mean-field dynamics. The resulting semiclassical eigenvalues and eigenstates are found to be in very good agreement with the exact ones, even for small values of N, both for subcr…
Aharonov-Albert-Vaidman's weak values are investigated by a semiclassical method. Examples of the semiclassical calculation that reproduces "anomalous" weak values are shown. Furthermore, a complex extension of Ehrenfest's quantum-classical correspondence between quantum expectation values of the states with small quantum fluctuation, and classical dynamics, is shown.
We study the quantum dissipative Duffing oscillator across a range of system sizes and environmental couplings under varying semiclassical approximations. Using spatial (based on Kullback-Leibler distances between phase-space attractors) and temporal (Lyapunov exponent-based) complexity metrics, we isolate the effect of the environment on quantum-classical differences. Moreover, we quantify the system sizes where quantum dynamics cannot be simulated using semiclassical or noise-added classical approximations. Remarkably, we find that a parametrically invariant meta-attractor emerges at a speci…
We construct a class of systems for which quantum dynamics can be expanded around a mean field approximation with essentially classical content. The modulus of the quantum overlap of mean field states naturally introduces a classical distance between classical phase points. Using this fact we analytically show that the time rate of change (trc) of two neighbouring classical trajectories is directly proportional to the trc of quantum correlations. Coherence loss and nonlocality effects appear as corrections to mean field dynamics and we show that they can be given in terms of classical trajecto…
The family of trajectories-based approximations employed in computational quantum physics and chemistry is very diverse. For instance, Bohmian and Heller's frozen Gaussian semiclassical trajectories seem to have nothing in common. Based on a hydrodynamic analogy to quantum mechanics, we furnish the unified gauge theory of all such models. In the light of this theory, currently known methods are just a tip of the iceberg, and there exists an infinite family of yet unexplored trajectory-based approaches. Specifically, we show that each definition for a semiclassical trajectory corresponds to a s…
In this work the two site Bose-Hubbard model is studied analytically in the limit of weak coupling u and large number of particles N . The semiclassical approximation where \frac{1}{N} plays the role of Planck's constant was used and perturbation theory to order u^{2} was applied. In particular, the difference in the occupation between the two sites, where initially all particles are at one site was calculated analytically. Excellent agreement with the exact numerical solution was found. This quantity exhibits collapses and revivals that superimpose rapid oscillations. The occupation differenc…
We study the number of propagating Bloch modes N_B of an infinite periodic billiard chain. The asymptotic semiclassical behavior of this quantity depends on the phase-space dynamics of the unit cell, growing linearly with the wavenumber k in systems with a non-null measure of ballistic trajectories and going like ~ sqrt(k) in diffusive systems. We have calculated numerically N_B for a waveguide with cosine-shaped walls exhibiting strongly diffusive dynamics. The semiclassical prediction for diffusive systems is verified to good accuracy and a connection between this result and the universality…
The semiclassical approximation of coherent state path integrals is employed to study the dynamics of the Jaynes-Cummings model. Decomposing the Hilbert space into subspaces of given excitation quanta above the ground state, the semiclassical propagator is shown to describe the exact quantum dynamics of the model. We also present a semiclassical approximation that does not exploit the special properties of the Jaynes-Cummings Hamiltonian and can be extended to more general situations. In this approach the contribution of the dominant semiclassical paths and the relevant fluctuations about them…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual potential. The new coordinates and momenta serve as initial conditions for the semiclassical dynamics calculation, leading to a substantial decrease in the number of chaotic trajectories to deal with. Applications are presented for model and molecular systems of increasing dimensionality characterized by moderate or high chaoticity. They include a bidimension…
The "dynamical mismatch" observed in quantum systems in the semiclassical regime challenge the Pilot wave model. Indeed the dynamics and properties of such systems depend on the trajectories of the classically equivalent system, whereas the de Broglie-Bohm trajectories are generically non-classical.\ In this work we examine the situation for the model favoured by de Broglie, the theory of the Double Solution (DS). We will see that the original DS model applied to semiclassical systems is also prone to the dynamical mismatch.\ However we will argue that the DS theory can be modified in order to…
Nambu mechanics is a generalized Hamiltonian dynamics characterized by an extended phase space and multiple Hamiltonians. In a previous paper [Prog. Theor. Exp. Phys. 2013, 073A01 (2013)] we revealed that the Nambu mechanical structure is hidden in Hamiltonian dynamics, that is, the classical time evolution of variables including redundant degrees of freedom can be formulated as Nambu mechanics. In the present paper we show that the Nambu mechanical structure is also hidden in some quantum or semiclassical dynamics, that is, in some cases the quantum or semiclassical time evolution of expectat…
This paper deals with the critical issue of approximating the pre-exponential factor in semiclassical molecular dynamics. The pre-exponential factor is important because it accounts for the quantum contribution to the semiclassical propagator of the classical Feynman path fluctuations. Pre-exponential factor approximations are necessary when chaotic or complex systems are simulated. We introduced pre-exponential factor approximations based either on analytical considerations or numerical regularization. The approximations are tested for power spectrum calculations of more and more chaotic mode…
The paper gives a symplectic-geometric account of semiclassical Gaussian wave packet dynamics. We employ geometric techniques to "strip away" the symplectic structure behind the time-dependent Schrödinger equation and incorporate it into semiclassical wave packet dynamics. We show that the Gaussian wave packet dynamics is a Hamiltonian system with respect to the symplectic structure, apply the theory of symplectic reduction and reconstruction to the dynamics, and discuss dynamic and geometric phases in semiclassical mechanics. A simple harmonic oscillator example is worked out to illustrate th…
The spin coherent state path integral describing the dynamics of a spin-1/2-system in a magnetic field of arbitrary time-dependence is considered. Defining the path integral as the limit of a Wiener regularized expression, the semiclassical approximation leads to a continuous minimal action path with jumps at the endpoints. The resulting semiclassical propagator is shown to coincide with the exact quantum mechanical propagator. A non-linear transformation of the angle variables allows for a determination of the semiclassical path and the jumps without solving a boundary-value problem. The semi…
We propose a new computational method of the Loschmidt amplitude in a generic spin system on the basis of the complex semiclassical analysis on the spin-coherent state path integral. We demonstrate how the dynamical transitions emerge in the time evolution of the Loschmidt amplitude for the infinite-range transverse Ising model with a longitudinal field, exposed by a quantum quench of the transverse field $Γ$ from $\infty$ or $0$. For both initial conditions, we obtain the dynamical phase diagrams that show the presence or absence of the dynamical transition in the plane of transverse field af…
We study the phase-space representation of dynamics of bosons in the semiclassical regime where the occupation number of the modes is large. To this end, we employ the van Vleck-Gutzwiller propagator to obtain an approximation for the Green's function of the Wigner distribution. The semiclassical analysis incorporates interference of classical paths and reduces to the truncated Wigner approximation (TWA) when the interference is ignored. Furthermore, we identify the Ehrenfest time after which the TWA fails. As a case study, we consider a single-mode quantum nonlinear oscillator, which displays…
The de Broglie-Bohm interpretation of quantum mechanics aims to give a realist description of quantum phenomena in terms of the motion of point-like particles following well-defined trajectories. This work is concerned by the de Broglie-Bohm account of the properties of semiclassical systems. Semiclassical systems are quantum systems that display the manifestation of classical trajectories: the wavefunction and the observable properties of such systems depend on the trajectories of the classical counterpart of the quantum system. For example the quantum properties have a regular or disordered …
Despite considerable progress during the last decades in devising a semiclassical theory for classically chaotic quantum systems a quantitative semiclassical understanding of their dynamics at late times (beyond the so-called Heisenberg time $T_H$) is still missing. This challenge, corresponding to resolving spectral structures on energy scales below the mean level spacing, is intimately related to the quest for semiclassically restoring quantum unitarity, which is reflected in real-valued spectral determinants. Guided through insights for quantum graphs we devise a periodic-orbit resummation …
We generalize our earlier work on the symplectic/Hamiltonian formulation of the dynamics of the Gaussian wave packet to non-Gaussian semiclassical wave packets. We find the symplectic forms and asymptotic expansions of the Hamiltonians associated with these semiclassical wave packets, and obtain Hamiltonian systems governing their dynamics. Numerical experiments demonstrate that the dynamics give a very good approximation to the short-time dynamics of the expectation values computed by a method based on Egorov's Theorem or the Initial Value Representation.
Quantum transitions are described semiclassically as motions of systems along (complex) trajectories. We consider the cases when the semiclassical trajectories are unstable and find that durations of the corresponding transitions are large. In addition, we show that the probability distributions over transition times have unusual asymmetric form in cases of unstable trajectories. We investigate in detail three types of processes related to unstable semiclassical dynamics. First, we analyze recently proposed mechanism of multidimensional tunneling where transitions proceed by formation and subs…
We formulate symmetries in semiclassical Gaussian wave packet dynamics and find the corresponding conserved quantities, particularly the semiclassical angular momentum, via Noether's theorem. We consider two slightly different formulations of Gaussian wave packet dynamics; one is based on earlier works of Heller and Hagedorn, and the other based on the symplectic-geometric approach by Lubich and others. In either case, we reveal the symplectic and Hamiltonian nature of the dynamics and formulate natural symmetry group actions in the setting to derive the corresponding conserved quantities (mom…
An atomic Bose-Einstein condensate (BEC) is often described as a macroscopic object which can be approximated by a coherent state. This, on the surface, would appear to indicate that its behavior should be close to being classical. In this paper, we clarify the extent of how "classical" a BEC is by exploring the semiclassical equations for BECs under the mean field Gaussian approximation. Such equations describe the dynamics of a condensate in the classical limit in terms of the variables < x > and < p > as well as their respective variances. We compare the semiclassical solution with the full…
This paper concerns an approximation of the expectation values of the position and momentum of the solution to the semiclassical Schrödinger equation with a Gaussian as the initial condition. Of particular interest is the approximation obtained by our symplectic/Hamiltonian formulation of the Gaussian wave packet dynamics that introduces a correction term to the conventional formulation using the classical Hamiltonian system by Hagedorn and others. The main result is a proof that our formulation gives a higher-order approximation than the classical formulation does to the expectation value dyn…
We present a semiclassical quantization condition, i.e., quantum-classical correspondence, for steady states of nonadiabatic systems consisting of fast and slow degrees of freedom (DOFs) by extending Gutzwiller's trace formula to a nonadiabatic form. The quantum-classical correspondence indicates that a set of primitive hopping periodic orbits, which are invariant under time evolution in the phase space of the slow DOF, should be quantized. The semiclassical quantization is then applied to a simple nonadiabatic model and accurately reproduces exact quantum energy levels. In addition to the sem…
We study the unitary dynamics of the bosonic quantum East model, a kinetically constrained lattice model which generalises the quantum East model to arbitrary occupation per site. We consider the semiclassical limit of large (but finite) site occupancy, so that the dynamics are approximated by an evolution equation of the Gross-Pitaevskii kind. This allows us to numerically study in detail system sizes of hundreds of sites. Like in the spin-$1/2$ case, we find two dynamical phases, an active one of fast thermalisation, and an inactive one of slow relaxation and absence of ergodicity on numeric…
We consider the standard double well setup extended with a laser beam in the center to create a "triple well" potential. The beam in the center is much more narrow than the barrier, and it creates a tunable depth well which can support a localized state in the middle. We show that the presence of the localized state in the central well changes the sign of tunneling between the left and right wells and therefore controls the fixed point dynamics of the bosonic Josephson junction.
Using semiclassical methods, it is possible to construct very accurate approximations in the short wavelength limit of quantum dynamics that rely exclusively on classical dynamical input. For systems whose classical realization is strongly chaotic, there is an exceedingly short logarithmic Ehrenfest time scale, beyond which the quantum and classical dynamics of a system necessarily diverge, and yet the semiclassical construction remains valid far beyond that time. This fact leads to a paradox if one ponders the reversibility and predictability properties of quantum and classical mechanics. The…
The dynamics of observables which are matrices depending on \hbar and taking values in classical phase space is defined retaining the terms up to the first order in \hbar of the Moyal bracket. Within this semiclassical approach a first order lagrangian involving gauge fields is studied as a constrained hamiltonian system. This provides a systematic study of spin dynamics in the presence of non-abelian Berry gauge fields. We applied the method to various types of dynamical spin systems and clarified some persisting discussions. In particular employing the Berry gauge field which generates the T…
Using the truncated Wigner approximation (TWA) we study quench dynamics of two-dimensional lattice systems consisting of interacting spinless fermions with potential disorder. First, we demonstrate that the semiclassical dynamics generally relaxes faster than the full quantum dynamics. We obtain this result by comparing the semiclassical dynamics with exact diagonalization and Lanczos propagation of one-dimensional chains. Next, exploiting the TWA capabilities of simulating large lattices, we investigate how the relaxation rates depend on the dimensionality of the studied system. We show that …
We present a theory describing the semiclassical dynamics of a superconducting flux qubit inductively coupled to a nanomechanical oscillator. Focusing on the influence of the qubit on the mechanical element, and on the nonlinear phenomena displayed by this device, we show that it exhibits retardation effects and self-excited oscillations. These can be harnessed for the generation of non-classical states of the mechanical oscillator. In addition, we find that this system shares several fundamental properties with cavity optomechanical systems, and elucidate the analogy between these two classes…
It is widely recognized that entanglement generation and dynamical chaos are intimately related in semiclassical models via the process of decoherence. In this work, we propose a unifying framework which directly connects the bipartite and multipartite entanglement growth to the quantifiers of classical and quantum chaos. In the semiclassical regime, the dynamics of the von Neumann entanglement entropy, the spin squeezing, the quantum Fisher information and the out-of-time-order square commutator are governed by the divergence of nearby phase-space trajectories via the local Lyapunov spectrum,…
This paper presents a Graphics Processing Units (GPUs) implementation of the Semiclassical Initial Value Representation (SC-IVR) propagator for vibrational molecular spectroscopy calculations. The time-averaging formulation of the SC-IVR for power spectrum calculations is employed. Details about the GPU implementation of the semiclassical code are provided. Four molecules with an increasing number of atoms are considered and the GPU-calculated vibrational frequencies perfectly match the benchmark values. The computational time scaling of two GPUs (NVIDIA Tesla C2075 and Kepler K20) respectivel…
We present a semiclassical approach to many-body quantum propagation in terms of coherent sums over quantum amplitudes associated with the solutions of corresponding classical nonlinear wave equations. This approach adequately describes interference effects in the many-body space of interacting bosonic systems. The main quantity of interest, the transition amplitude between Fock states when the dynamics is driven by both single-particlecontributions and many-body interactions of similar magnitude, is non-perturbatively constructed in the spirit of Gutzwiller's derivation of the van Vleck propa…
We illustrate how dynamical transitions in nonlinear semiclassical models can be recognized as phase transitions in the corresponding -- inherently linear -- quantum model, where, in a Statistical Mechanics framework, the thermodynamic limit is realized by letting the particle population go to infinity at fixed size. We focus on lattice bosons described by the Bose-Hubbard (BH) model and Discrete Self-Trapping (DST) equations at the quantum and semiclassical level, respectively. After showing that the gaussianity of the quantum ground states is broken at the phase transition, we evaluate finit…
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introduced. The subdivision criterion is based on Liouville's theorem, i.e. best preservation of the unitary of the reduced dimensionality Jacobian determinant within each subspace along a probe full-dimensional classical trajectory. The algorithm is based on the idea of evolutionary selection and it is implemented through a probability graph representation of the vibrational space partitioning. We interface this customized version of genetic algorithms with our divide-and-conquer semiclassical initia…
The semiclassically scaled time-dependent multi-particle Schrödinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This paper reviews and studies numerical approaches that are robust to the small semiclassical parameter. We present and analyse variationally evolving Gaussian wave packets, Hagedorn's semiclassical wave packets, continuous superpositions of both thawed and frozen Gaussians, and Wigner function approaches to the direct computation of expectation values of observabl…
