Flux Operator Research Articles

Time-dependent quantum wave packet dynamics to study charge transfer in heavy particle collisions.

The method of time-dependent quantum wave packet dynamics has been successfully extended to study the charge transfer/exchange process in low energy two-body heavy particle collisions. The collision process is described by coupled-channel equations with diabatic potentials and (radial and rotational) couplings. The time-dependent coupled equations are propagated with the multiconfiguration time-dependent Hartree method and the modulo squares of S-matrix is extracted from the wave packet by the flux operator with complex absorbing potential (FCAP) method. The calculations of the charge transfer process 12Σ+ H-(1s2)+Li(1s22s)→22Σ+/32Σ+/12Π H(1s)+Li-(1s22s2l)(l=s,p) at the incident energy of about [0.3, 1.3] eV are illustrated as an example. It shows that the calculated reaction probabilities by the present FCAP reproduce that of quantum-mechanical molecular-orbital close-coupling very well, including the peak structures contributed by the resonances. Since time-dependent external interactions can be directly included in the present FCAP calculations, the successful implementation of FCAP provides us a powerful potential tool to study the quantum control of heavy particle collisions by lasers in the near future.

Entropy of nonrotating isolated horizons in Lovelock theory from loop quantum gravity**Supported by National Natural Science Foundation of China (11275207)

In this paper, the BF theory method is applied to the nonrotating isolated horizons in Lovelock theory. The final entropy matches the Wald entropy formula for this theory. We also confirm the conclusion obtained by Bodendorfer et al. that the entropy is related to the flux operator rather than the area operator in general diffeomorphic-invariant theory.

The ℤ2 index of disordered topological insulators with time reversal symmetry

We study disordered topological insulators with time reversal symmetry. Relying on the noncommutative index theorem which relates the Chern number to the projection onto the Fermi sea and the magnetic flux operator, we give a precise definition of the ℤ2 index which is a noncommutative analogue of the Atiyah-Singer ℤ2 index. We prove that the noncommutative ℤ2 index is robust against any time reversal symmetric perturbation including disorder potentials as long as the spectral gap at the Fermi level does not close.

Canonical transformations and loop formulation of SU(N) lattice gauge theories

We construct canonical transformations to reformulate SU(N) Kogut-Susskind lattice gauge theory in terms of a set of fundamental loop & string flux operators along with their canonically conjugate loop & string electric fields. We show that as a consequence of SU(N) Gauss laws all SU(N) string degrees of freedom become cyclic and decouple from the physical Hilbert space ${\cal H}^p$. The canonical relations between the initial SU(N) link operators and the final SU(N) loop & string operators over the entire lattice are worked out in a self consistent manner. The Kogut-Susskind Hamiltonian rewritten in terms of the fundamental physical loop operators has global SU(N) invariance. There are no gauge fields. We further show that the $(1/g^2)$ magnetic field terms on plaquettes create and annihilate the fundamental plaquette loop fluxes while the $(g^2)$ electric field terms describe all their interactions. In the weak coupling ($g^2 \rightarrow 0$) continuum limit the SU(N) loop dynamics is described by SU(N) spin Hamiltonian with nearest neighbour interactions. In the simplest SU(2) case, where the canonical transformations map the SU(2) loop Hilbert space into the Hilbert spaces of hydrogen atoms, we analyze the special role of the hydrogen atom dynamical symmetry group $SO(4,2)$ in the loop dynamics and the spectrum. A simple tensor network ansatz in the SU(2) gauge invariant hydrogen atom loop basis is discussed.

Coherent state operators in loop quantum gravity

We present a new method for constructing operators in loop quantum gravity. The construction is an application of the general idea of ``coherent state quantization,'' which allows one to associate a unique quantum operator with every function on a classical phase space. Using the heat kernel coherent states of Hall and Thiemann, we show how to construct operators corresponding to functions depending on holonomies and fluxes associated with a fixed graph. We construct the coherent state versions of the fundamental holonomy and flux operators, as well as the basic geometric operators of area, angle, and volume. Our calculations show that the corresponding canonical operators are recovered from the coherent state operators in the limit of large spins.

A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer.

We demonstrate here conclusively that the variational multiconfiguration Gaussian (vMCG) method converges to the grid based full quantum dynamics multiconfiguration time-dependent Hartree result for a tunnelling problem in many dimensions, using the intramolecular proton transfer in salicylaldimine as a model system. The 13-dimensional model potential energy surface was obtained from Hartree Fock energies with the 6-31G* basis set and the expectation value of the flux operator along the transition mode was used as a benchmark characteristic. As well as showing excellent convergence of the vMCG method on the model surface using a local harmonic approximation and a moderate number of basis functions, we show that the direct dynamics version of the vMCG also performs very well, usually needs the same number of Gaussians to converge, and converges to exact results if those are obtained on an accurately fitted surface. Finally, we make an important observation that the width of the Gaussian basis functions must be chosen very carefully to obtain accurate results with the use of the frozen-width approximation.

Revealing the flux: Using processed Husimi maps to visualize dynamics of bound systems and mesoscopic transport

We elaborate upon the ``processed Husimi map'' representation for visualizing quantum wave functions using coherent states as a measurement of the local phase space to produce a vector field related to the probability flux. Adapted from the Husimi projection, the processed Husimi map is mathematically related to the flux operator under certain limits but offers a robust and flexible alternative since it can operate away from these limits and in systems that exhibit zero flux. The processed Husimi map is further capable of revealing the full classical dynamics underlying a quantum wave function since it reverse engineers the wave function to yield the underlying classical ray structure. We demonstrate the capabilities of processed Husimi maps on bound systems with and without electromagnetic fields, as well as on open systems on and off resonance, to examine the relationship between closed system eigenstates and mesoscopic transport.

The Koslowski–Sahlmann representation: quantum configuration space

The Koslowski–Sahlmann (KS) representation is a generalization of the representation underlying the discrete spatial geometry of loop quantum gravity (LQG), to accommodate states labelled by smooth spatial geometries. As shown recently, the KS representation supports, in addition to the action of the holonomy and flux operators, the action of operators which are the quantum counterparts of certain connection dependent functions known as ‘background exponentials’. Here we show that the KS representation displays the following properties which are the exact counterparts of LQG ones: (i) the abelian * algebra of holonomies and ‘’ background exponentials can be completed to a C* algebra, (ii) the space of semianalytic connections is topologically dense in the spectrum of this algebra, (iii) there exists a measure on this spectrum for which the KS Hilbert space is realized as the space of square integrable functions on the spectrum, (iv) the spectrum admits a characterization as a projective limit of finite numbers of copies of and , (v) the algebra underlying the KS representation is constructed from cylindrical functions and their derivations in exactly the same way as the LQG (holonomy-flux) algebra except that the KS cylindrical functions depend on the holonomies and the background exponentials, this extra dependence being responsible for the differences between the KS and LQG algebras. While these results are obtained for compact spaces, they are expected to be of use for the construction of the KS representation in the asymptotically flat case.

Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets.

A recently proposed transition-state wave packet method [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. It propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding Jacobi coordinates. The entire S-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. Since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product Jacobi coordinates is accurate and efficient. Furthermore, the grid/basis for the propagation, including the maximum helicity quantum number K, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. This approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the H + D2 reaction with all partial waves. Excellent agreement with benchmark integral and differential cross sections is achieved.

Semiclassical deconstruction of quantum states in graphene

We build upon previous work that used coherent states as a measurement of the local phase space and extended the flux operator by adapting the Husimi projection to produce a vector field called the Husimi map. In this article, we extend its definition from continuous systems to lattices. This requires making several adjustments to incorporate effects such as group velocity and multiple bands. Several phenomena which uniquely occur in lattice systems, like group-velocity warping and internal Bragg diffraction, are explained and demonstrated using Husimi maps. We also show that scattering points between bands and valleys can be identified in the divergence of the Husimi map.

Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing

In Paper I [T. J. H. Hele and S. C. Althorpe, J. Chem. Phys. 138, 084108 (2013)]10.1063/1.4792697 we derived a quantum transition-state theory (TST) by taking the t → 0+ limit of a new form of quantum flux-side time-correlation function containing a ring-polymer dividing surface. This t → 0+ limit appears to be unique in giving positive-definite Boltzmann statistics, and is identical to ring-polymer molecular dynamics (RPMD) TST. Here, we show that quantum TST (i.e., RPMD-TST) is exact if there is no recrossing (by the real-time quantum dynamics) of the ring-polymer dividing surface, nor of any surface orthogonal to it in the space describing fluctuations in the polymer-bead positions along the reaction coordinate. In practice, this means that RPMD-TST gives a good approximation to the exact quantum rate for direct reactions, provided the temperature is not too far below the cross-over to deep tunnelling. We derive these results by comparing the t → ∞ limit of the ring-polymer flux-side time-correlation function with that of a hybrid flux-side time-correlation function (containing a ring-polymer flux operator and a Miller-Schwarz-Tromp side function), and by representing the resulting ring-polymer momentum integrals as hypercubes. Together with Paper I, the results of this article validate a large number of RPMD calculations of reaction rates.

Quantum flux and reverse engineering of quantum wave functions

An interpretation of the probability flux is given, based on a derivation of its eigenstates and relating them to coherent-state projections on a quantum wave function. An extended definition of the flux operator is obtained using coherent states. We present a “processed Husimi” representation, which makes decisions using many Husimi projections at each location. The processed Husimi representation reverse engineers or deconstructs the wave function, yielding the underlying classical ray structure. Our approach makes possible interpreting the dynamics of systems where the probability flux is uniformly zero or strongly misleading. The new technique is demonstrated by the calculation of particle flow maps of the classical dynamics underlying a quantum wave function in simple model systems such as a circular billiard with and without a magnetic field.

The diffeomorphism constraint operator in loop quantum gravity

We construct the diffeomorphism constraint operator at finite triangulation from the basic holonomy- flux operators of Loop Quantum Gravity, and show that the action of its continuum limit provides an anomaly free representation of the Lie algebra of diffeomorphisms of the 3- manifold. Key features of our analysis include: (i) finite triangulation approximants to the curvature, Fiab of the Ashtekar- Barbero connection which involve not only small loop holonomies but also small surface fluxes as well as an explicit dependence on the edge labels of the spin network being acted on (ii) the dependence of the small loop underlying the holonomy on both the direction and magnitude of the shift vector field (iii) continuum constraint operators which do not have finite action on the kinematic Hilbert space, thus implementing a key lesson from recent studies of parameterised field theory by the authors. Features (i) and (ii) provide the first hints in LQG of a conceptual similarity with the so called "mu- bar" scheme of Loop Quantum Cosmology. We expect our work to be of use in the construction of an anomaly free quantum dynamics for LQG.We highlight the main steps and results of our construction while suppressing most of the technical details. This work was done jointly with Alok Laddha.

New insights in quantum geometry

Quantum geometry, i.e., the quantum theory of intrinsic and extrinsic spatial geometry, is a cornerstone of loop quantum gravity. Recently, there have been many new ideas in this field, and I will review some of them. In particular, after a brief description of the main structures and results of quantum geometry, I review a new description of the quantized geometry in terms of polyhedra, new results on the volume operator, and a way to incorporate a classical background metric into the quantum description. Finally I describe a new type of exponentiated flux operator, and its application to Chern-Simons theory and black holes.

Thermal flux based analysis of state-to-state reaction probabilities

Flux correlation functions facilitate rigorous quantum mechanical calculations of reaction rates and initial state-selected reaction probabilities. Combined with an efficient multi-dimensional wave packet propagation employing the multi-configurational time-dependent Hartree scheme, polyatomic reactions can be accurately studied. Very recently, the approach has been generalized to the treatment of fully resolved state-to-state reaction probabilities. The generalized flux correlation function employed utilizes two flux operators corresponding to a dividing surface located in the transition state region and two additional dividing surfaces located in the reactant and product asymptotic areas. The present work provides further analysis of this generalized flux correlation function. It studies state-to-state reaction probabilities of the D + H2(ν, j) → HD(ν′, j′) + H reaction for J = 0 and investigates the contributions of the different thermal flux eigenstate pairs, which correspond to vibrational states of the activated complex.

State-to-state reaction probabilities within the quantum transition state framework

Rigorous quantum dynamics calculations of reaction rates and initial state-selected reaction probabilities of polyatomic reactions can be efficiently performed within the quantum transition state concept employing flux correlation functions and wave packet propagation utilizing the multi-configurational time-dependent Hartree approach. Here, analytical formulas and a numerical scheme extending this approach to the calculation of state-to-state reaction probabilities are presented. The formulas derived facilitate the use of three different dividing surfaces: two dividing surfaces located in the product and reactant asymptotic region facilitate full state resolution while a third dividing surface placed in the transition state region can be used to define an additional flux operator. The eigenstates of the corresponding thermal flux operator then correspond to vibrational states of the activated complex. Transforming these states to reactant and product coordinates and propagating them into the respective asymptotic region, the full scattering matrix can be obtained. To illustrate the new approach, test calculations study the D + H(2)(ν, j) → HD(ν', j') + H reaction for J = 0.

Abelian Chern–Simons theory, Stokes’ theorem, and generalized connections

Generalized connections and their calculus have been developed in the context of quantum gravity. Here we apply them to abelian Chern–Simons theory. We derive the expectation values of holonomies in U(1) Chern–Simons theory using Stokes’ theorem, flux operators and generalized connections. A framing of the holonomy loops arises in our construction, and we show how, by choosing natural framings, the resulting expectation values nevertheless define a functional over gauge invariant cylindrical functions. The abelian theory considered in the present article is the test case for our method. It can also be applied to the non-abelian theory. Results will be reported in a companion article.

Non-commutative flux representation for loop quantum gravity

The Hilbert space of loop quantum gravity is usually described in terms of cylindrical functionals of the gauge connection, the electric fluxes acting as non-commuting derivation operators. It has long been believed that this non-commutativity prevents a dual flux (or triad) representation of loop quantum gravity to exist. We show here, instead, that such a representation can be explicitly defined, by means of a non-commutative Fourier transform defined on the loop gravity state space. In this dual representation, flux operators act by ⋆-multiplication and holonomy operators act by translation. We describe the gauge invariant dual states and discuss their geometrical meaning. Finally, we apply the construction to the simpler case of a U(1) gauge group and compare the resulting flux representation with the triad representation used in loop quantum cosmology.

When do measures on the space of connections support the triad operators of loop quantum gravity?

In this work we investigate the question under what conditions Hilbert spaces that are induced by measures on the space of generalized connections carry a representation of certain non-Abelian analogues of the electric flux. We give the problem a precise mathematical formulation and start its investigation. For the technically simple case of U(1) as gauge group, we establish a number of “no-go theorems” asserting that for certain classes of measures, the flux operators can not be represented on the corresponding Hilbert spaces. The flux-observables we consider, play an important role in loop quantum gravity since they can be defined without recurse to a background geometry and they might also be of interest in the general context of quantization of non-Abelian gauge theories.

Conservative Transport Schemes for Spherical Geodesic Grids: High-Order Flux Operators for ODE-Based Time Integration

Higher-order finite-volume flux operators for transport algorithms used within Runge–Kutta time integration schemes on irregular Voronoi (hexagonal) meshes are proposed and tested. These operators are generalizations of third- and fourth-order operators currently used in atmospheric models employing regular, orthogonal rectangular meshes. Two-dimensional least squares fit polynomials are used to evaluate the higher-order spatial derivatives needed to cancel the leading-order truncation error terms of the standard second-order centered formulation. Positive definite or monotonic behavior is achieved by applying an appropriate limiter during the final Runge–Kutta stage within a given time step. The third- and fourth-order formulations are evaluated using standard transport tests on the sphere. The new schemes are more accurate and significantly more efficient than the standard second-order scheme and other schemes in the literature examined by the authors. The third-order formulation is equivalent to the fourth-order formulation plus an additional diffusion term that is proportional to the Courant number. An optimal value for the coefficient scaling this diffusion term is chosen based on qualitative evaluation of the test results. Improvements using the higher-order scheme in place of the traditional second-order centered approach are illustrated within 3D unstable baroclinic wave simulations produced using two global nonhydrostatic models employing spherical Voronoi meshes.