Classical Quantum Theory Research Articles

The energy fluctuation in the Einstein model of lattice vibration

The temperature variation of the fluctuation in energy in the Einstein model of lattice vibration is calculated. They display particle-like and wave-like properties. The particle–wave duality changes gradually as a function of temperature. With increasing temperature, the dominant contribution to the fluctuation in energy changes at crossover temperature from particle-like to wave-like properties. The crossover point is found to be = 1.443, where is Boltzmann’s constant, h is Planck’s constant and is the frequency of the Einstein model. A detailed comparison of the fluctuation in energy is made between the Einstein model and a two-level system (the so-called Schottky model). This study is developed within the framework of classical quantum theory; nevertheless the obtained results are fairly instructive.

About Influence of Gravity on Heat Conductivity Process of the Planets

In the present study it is shown that the interaction of a quasi-static gravitational wave through density fluctuations gives rise to a heat conductivity coefficient and hence temperature. This fact is a very important characteristics to establish a heat equilibrium process of such massive body as the Earth and other Planets. To carry out this exercise general mechanism has been provided, which makes a bridge between classical physics and quantum theory, and specific dependence of heat conductivity coefficient in wide region is also calculated.

Mixed Quantum/Classical Theory for Molecule-Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System.

The mixed quantum classical theory, MQCT, for inelastic scattering of two molecules is developed, in which the internal (rotational, vibrational) motion of both collision partners is treated with quantum mechanics, and the molecule-molecule scattering (translational motion) is described by classical trajectories. The resultant MQCT formalism includes a system of coupled differential equations for quantum probability amplitudes, and the classical equations of motion in the mean-field potential. Numerical tests of this theory are carried out for several most important rotational state-to-state transitions in the N2 + H2 system, in a broad range of collision energies. Besides scattering resonances (at low collision energies) excellent agreement with full-quantum results is obtained, including the excitation thresholds, the maxima of cross sections, and even some smaller features, such as slight oscillations of energy dependencies. Most importantly, at higher energies the results of MQCT are nearly identical to the full quantum results, which makes this approach a good alternative to the full-quantum calculations that become computationally expensive at higher collision energies and for heavier collision partners. Extensions of this theory to include vibrational transitions or general asymmetric-top rotor (polyatomic) molecules are relatively straightforward.

Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations.

In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

A quantum-classical theory with nonlinear and stochastic dynamics

The method of constrained dynamical systems on the quantum-classical phase space is utilized to develop a theory of quantum-classical hybrid systems. Effects of the classical degrees of freedom on the quantum part are modeled using an appropriate constraint, and the interaction also includes the effects of neglected degrees of freedom. Dynamical law of the theory is given in terms of nonlinear stochastic differential equations with Hamiltonian and gradient terms. The theory provides a successful dynamical description of the collapse during quantum measurement.

Mirror-induced decoherence in hybrid quantum-classical theory

We reanalyze the optomechanical interferometer experiment proposed by Marshall et al. [Phys. Rev. Lett. 91, 130401 (2003)] with the help of a recently developed quantum-classical hybrid theory. This leads to an alternative evaluation of the mirror-induced decoherence. Surprisingly, we find that it behaves essentially in the same way for suitable initial conditions and experimentally relevant parameters, no matter whether the mirror is considered a classical or quantum-mechanical object. We discuss the parameter ranges where this result holds and possible implications for a test of spontaneous collapse models for which this experiment has been designed.

Cloning in nonlinear Hamiltonian quantum and hybrid mechanics

The possibility of state cloning is analyzed in two types of generalizations of quantum mechanics with nonlinear evolution. It is first shown that nonlinear Hamiltonian quantum mechanics does not admit cloning without the cloning machine. It is then demonstrated that the addition of the cloning machine, treated as a quantum or as a classical system, makes cloning possible by nonlinear Hamiltonian evolution. However, a special type of quantum-classical theory, known as the mean-field Hamiltonian hybrid mechanics, does not admit cloning by natural evolution. The latter represents an example of a theory where it appears to be possible to communicate between two quantum systems at superluminal speed, but at the same time it is impossible to clone quantum pure states.

Much Polyphony but Little Harmony: Otto Sackur’s Groping for a Quantum Theory of Gases

The endeavor of Otto Sackur (1880–1914) was driven, on the one hand, by his interest in Nernst’s heat theorem, statistical mechanics, and the problem of chemical equilibrium and, on the other hand, by his goal to shed light on classical mechanics from the quantum vantage point. Inspired by the interplay between classical physics and quantum theory, Sackur chanced to expound his personal take on the role of the quantum in the changing landscape of physics in the turbulent 1910s. We tell the story of this enthusiastic practitioner of the old quantum theory and early contributor to quantum statistical mechanics, whose scientific ontogenesis provides a telling clue about the phylogeny of his contemporaries.

Hybrid quantum-classical model of quantum measurements

Two types of Hamiltonian hybrid quantum-classical theories are considered as potential models of the quantum measurement process. The two theories have the same Hamiltonian dynamics but differ in the association of states of the quantum system with states of the hybrid model. In the first type of association pure quantum states are modeled by pure states of the hybrid, while in the second type the pure quantum states are modeled by statistical mixtures of the hybrid pure states. It is shown that the second of the two theories describes correctly the quantum measurement while the first provides only an averaged description.

Functional methods underlying classical mechanics, relativity and quantum theory

The paper investigates the physical content of a recently proposed mathematical framework that unifies the standard formalisms of classical mechanics, relativity and quantum theory. In the framework states of a classical particle are identified with Dirac delta functions. The classical space is "made" of these functions and becomes a submanifold in a Hilbert space of states of the particle. The resulting embedding of the classical space into the space of states is highly non-trivial and accounts for numerous deep relations between classical and quantum physics and relativity. One of the most striking results is the proof that the normal probability distribution of position of a macroscopic particle (equivalently, position of the corresponding delta state within the classical space submanifold) yields the Born rule for transitions between arbitrary quantum states.

A formalism-local framework for general probabilistic theories, including quantum theory

In this paper we consider general probabilistic theories pertaining to circuits that satisfy two very natural assumptions. We provide a formalism that is local in the following very specific sense: calculations pertaining to any region of space–time employ only mathematical objects associated with that region. We call this formalism locality. It incorporates the idea that space and time should be treated on an equal footing. Formulations that use a foliation of space--time to evolve a state do not have this property, nor do histories-based approaches. An operation has inputs and outputs (through which systems travel), for example, A circuit is built by wiring together operations such that we have no open inputs or outputs left over. A fragment is a part of a circuit and may have open inputs and outputs, for example, We show how each operation is associated with a certain mathematical object, which we call a duotensor (this is like a tensor but with a bit more structure). The following diagram shows how a duotensor is represented graphically: We can link duotensors together such that black and white dots match up to get the duotensor corresponding to any fragment. The following diagram shows the duotensor for the above fragment: Links represent summation over the corresponding indices. We can use such duotensors to make probabilistic statements pertaining to fragments. Since fragments are the circuit equivalent of arbitrary space–time regions, we have formalism locality. The probability for a circuit is given by the corresponding duotensorial calculation (which is a scalar since there are no indices left over). We show how to put classical probability theory and quantum theory into this framework.

Four questions for quantum-classical hybrid theory

Four questions are discussed which may be addressed to any proposal of a quantum-classical hybrid theory which concerns the direct coupling of classical and quantum mechanical degrees of freedom. In particular, we consider the formulation of hybrid dynamics presented recently in Ref. [1]. This linear theory differs from the nonlinear ensemble theory of Hall and Reginatto, but shares with it to fulfil all consistency requirements discussed in the literature, while earlier attempts failed. - Here, we additionally ask: Does the theory allow for superposition, separable, and entangled states originating in the quantum mechanical sector? Does it allow for "Free Will", as introduced, in this context, by Diósi [2]? Is it local? Does it provide hints for the emergence of quantum mechanics from dynamics beneath?

Efficient quantum-classical method for computing thermal rate constant of recombination: Application to ozone formation

Efficient method is proposed for computing thermal rate constant of recombination reaction that proceeds according to the energy transfer mechanism, when an energized molecule is formed from reactants first, and is stabilized later by collision with quencher. The mixed quantum-classical theory for the collisional energy transfer and the ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the dynamics of molecule + quencher collision. Efficiency is achieved by sampling simultaneously (i) the thermal collision energy, (ii) the impact parameter, and (iii) the incident direction of quencher, as well as (iv) the rotational state of energized molecule. This approach is applied to calculate third-order rate constant of the recombination reaction that forms the (16)O(18)O(16)O isotopomer of ozone. Comparison of the predicted rate vs. experimental result is presented.

Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

Abstract In this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D2, Cl + H2 and O + H2 and polyatomic reaction Cl+CH4/CD4, are presented by using the quasi-classical, quantum and mixed quantum-classical methods. The product alignment and orientation in these A+BC model reactions are discussed in detail. We have also compared our theoretical results with experimental measurements and demonstrated that our theoretical results are in good agreement with the experimental results. Quasi-classical trajectory (QCT) method ignores some quantum effects like the tunneling effect and zero-point energy. The quantum method will be very time-consuming. Moreover, the mixed quantum-classical method can take into account some quantum effects and hence is expected to be applicable to large systems and widely used in chemical stereodynamics studies.

Forward–backward propagation in the mixed quantum–classical theory for the collisional energy transfer

A method of forward–backward propagation is incorporated into the mixed quantum–classical theory for calculations of the collisional energy transfer and ro-vibrational energy flow in a molecule+quencher encounter. This permits to avoid unphysical behavior of the energy transfer function in the range of large impact parameters. A case study is presented on stabilization of the metastable states of ozone in collisions with Ar bath gas.

Vibrational energy relaxation of the ND-stretching vibration of NH2D in liquid NH3

The vibrational energy relaxation from the first excited ND-stretching mode of NH(2)D dissolved in liquid NH(3) is studied using molecular dynamics simulations. The rate constants for inter- and intramolecular energy transfer are calculated in the framework of the quantum-classical Landau-Teller theory. At 273 K and an ammonia density of 0.642 g cm(-3) the calculated ND-stretch lifetime of τ = 9.1 ps is in good agreement with the experimental value of 8.6 ps. The main relaxation channel accounting for 52% of the energy transfer involves an intramolecular transition to the first excited state of the umbrella mode. The energy difference between both states is taken up by the near-resonant bending vibrations of the solvent. Less important for the ND-stretch lifetime are both the direct transition to the ground state and intramolecular relaxation via the NH(2)D bending modes contributing 23% each. Our calculations imply that the experimentally observed weak density dependence of τ is caused by detuning the resonance between the ND-stretch-umbrella energy gap and the solvent accepting modes which counteracts the expected linear increase of the relaxation rate with density.

EL PRINCIPIO DE SUPERPOSICIÓN DE ESTADOS, A PARTIR DE LOS ESTADOS DE POLARIZACIÓN DE UNA ONDA MONOCROMÁTICA

En este trabajo se presenta una reflexión alrededor del principio de superposición de estados, partiendo del análisis del concepto de estado dentro del contexto de la mecánica clásica y el contexto de la mecánica cuántica. Además se pretende examinar de qué manera se implementa la idea de superposición, a partir del análisis de los estados de polarización de una onda monocromática. El principio de superposición de estados siendo uno de los principios fundamentales en la mecánica cuántica, tiene un grado de dificultad entre los estudiantes, ya que no es mediato entender que un sistema pueda estar en un estado como una combinación lineal de otros estados. De esta manera se utilizan analogías como herramienta didáctica dentro del contexto clásico y cuántico, con el fin de conceptualizar y establecer las diferencias del principio de superposición desde la teoría clásica y la teoría cuántica.

Collisional stabilization of van der Waals states of ozone

The mixed quantum-classical theory developed earlier [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the collisional energy transfer and the ro-vibrational energy flow in a recombination reaction that forms ozone. Assumption is that the van der Waals states of ozone are formed in the O + O(2) collisions, and then stabilized into the states of covalent well by collisions with bath gas. Cross sections for collision induced dissociation of van der Waals states of ozone, for their stabilization into the covalent well, and for their survival in the van der Waals well are computed. The role these states may play in the kinetics of ozone formation is discussed.

Mixed quantum-classical theory for the collisional energy transfer and the rovibrational energy flow: Application to ozone stabilization

A mixed quantum-classical approach to the description of collisional energy transfer is proposed in which the vibrational motion of an energized molecule is treated quantum mechanically using wave packets, while the collisional motion of the molecule and quencher and the rotational motion of the molecule are treated using classical trajectories. This accounts rigorously for quantization of vibrational states, zero-point energy, scattering resonances, and permutation symmetry of identical atoms, while advantage is taken of the classical scattering regime. Energy is exchanged between vibrational, rotational, and translational degrees of freedom while the total energy is conserved. Application of this method to stabilization of the van der Waals states in ozone is presented. Examples of mixed quantum-classical trajectories are discussed, including an interesting example of supercollision. When combined with an efficient grid mapping procedure and the reduced dimensionality approximation, the method becomes very affordable computationally.

The Construction of Quantum Reality

This paper recognizes that quantum theory is not satisfactorily formulated; in spite of its empirical success, we may wish to consider the possibility to find more intuitively acceptable foundations. It is emphasized that the difference between classical physics and quantum theory lies in the fact that the latter depends in an essential way on classical descriptions of the observations from preparation to recording. In addition, only statistical predictions are possible. We discuss the case of entangled quantum systems. Performing an experiment on one subsystem, we move a realized prediction to be a precondition for subsequent observations. The quantum features presented do not fit into a unified interpretation, they are found to be incompletely defined but pragmatically applied. No uniquely well defined interpretation is adequate for all cases.