Generalized Relative Entropies as Contrast Functionals on Density Matrices

We use a class of generalized relative entropies on density matrices to obtain one-parameter families of torsion-free affine connections.     

External Fields, Density Functionals, and the Gibbs Inequality

By combining the upper and lower bounds to the free energy as given by the Gibbs inequality for two systems with the same intermolecular interactions but with external fields differing from each other only in a finite region of space , we show that the corresponding equilibrium densities must also differ from each other somewhere in . We note that the basic equations of density functional theory arise naturally from a simple rearrangement and reinterpretation of the terms in the upper bound Gibbs inequality for such systems and briefly discuss some of the complications that occur when the intermolecular interactions of the two systems also differ.     

Calculation of Normal Vibrations of Chlorin by the Method of Density Functionals

Using the DFT/B3LYP method with a 6-31G(d) basis set, the structure, normal vibration frequencies, and the absolute band intensities in the IR spectra of the chlorin molecule and its four symmetric isotopomers have been calculated. Scaling of the force field by the Pulay method in independent and natural coordinates has been carried out. A method for obtaining effective force fields without using experimental data on the fundamental vibration frequencies is proposed. By comparing the vibration modes and constructing special matrices, complete assignment of the fundamental frequencies of porphin and chlorin has been carried out. It has been shown that the majority of porphin macroring vibrations upon pyrrolenine ring hydrogenation are frequency-characteristic and only 12 vibrations change considerably. A frequency correlation with regard for the mode transition between chlorin and all its isotopomers under consideration has been established. Comparative analysis of the force fields of porphin and chlorin in dependent natural coordinates has revealed the unique nonlocal character of the change in force constants of the macroring upon hydrogenation of one pyrrolenine ring. Modeling of the IR spectra of chlorin and its isotopomers has been performed. Assignment and interpretation of the normal vibrations of the molecules under consideration have been carried out.     

Orbital-dependent charge transfer dynamics in conjugated self-assembled monolayers

Femtosecond charge transfer (CT) dynamics in a series of self-assembled monolayers with an oligo(phenylenethynylene) and oligo(phenyl) backbone is addressed by resonant Auger spectroscopy using the core hole clock method. The characteristic CT times are found to depend strongly on the character of the molecular orbital (MO) which mediates the CT process. This demonstrates that the efficiency and rate of CT through molecular frameworks can be controlled by resonant injection of the charge carriers into specific MOs.     

Additive Invariant Functionals for Dynamical Systems

We consider the problem of defining completely a class of additive conservation laws for the generalized Liouville equation whose characteristics are given by an arbitrary system of first-order ordinary differential equations. We first show that if the conservation law, a time-invariant functional, is additive on functions having disjoint compact support in phase space, then it is represented by an integral over phase space of a kernel which is a function of the solution to the Liouville equation. Then we use the fact that in classical mechanics phase space is usually a direct product of physical space and velocity space (Newtonian systems). We prove that for such systems the aforementioned representation of the invariant functionals will hold for conservation laws which are additive only in physical space; i.e., additivity in physical space automatically implies additivity in the whole phase space. We extend the results to include non-degenerate Hamiltonian systems, and, more generally, to include both conservative and dissipative dynamical systems. Some applications of the results are discussed.     

Functionals and the Quantum Master Equation

The quantum master equation is usually formulated in terms of functionals of the components of mappings (fields in physpeak) from a space–time manifold M into a finite-dimensional vector space. The master equation is the sum of two terms one of which is the antibracket (odd poisson bracket) of functionals and the other is the Laplacian of a functional. Both of these terms seem to depend on the fact that the mappings on which the functionals act are vector-valued. It turns out that neither the Laplacian nor the antibracket is well-defined for sections of an arbitrary vector bundle. We show that if the functionals are permitted to have their values in an appropriate graded tensor algebra whose factors are the dual of the space of smooth functions on M, then both the antibracket and the Laplace operator can be invariantly defined. This permits one to develop the Batalin–Vilkovisky approach to BRST cohomology for functionals of sections of an arbitrary vector bundle.     

经典与量子Wilson圈泛函的计算

用微扰方法计算了Kerr联络的Wilson圈泛函(WLF)及全曲率平方型高导数引力的WLF,结果表明在h级该类型的高导数引力存在定域曲率激发.     

Homological Algebra of Multivalued Action Functionals

We outline a cohomological treatment for multivalued (classical) action functionals. We point out that an application of Takens' theorem, after Zuckerman, Deligne and Freed, allows to conclude that multivalued functionals yield globally defined variational equations.     

Generating Functionals in Nonequilibrium Statistical Mechanics

The main ideas and methods of calculations within the framework of the generating functional technique are considered in a systematical way. The nonequilibrium generating functionals are defined as functional mappings of the nonequilibrium statistical operator and so appear to be dependent on a certain set of macroscopic variables describing the nonequilibrium state of the system. The boundary conditions and the differential equation of motion for the generating functionals are considered which result in an explicit expression for the nonequilibrium generating functionals in terms of the so-called coarse-grained generating functional being the functional mapping of the quasiequilibrium statistical operator. Various types of integral equations are derived for the generating functionals which are convenient to develop the perturbation theories with respect to either small interaction or small density of particles. The master equation for the coarse-grained generating functionals is obtained and its connection with the generalized kinetic equations for a set of macrovariables is shown. The derivation of the generalized kinetic equations for some physical systems (classical and quantum systems of interacting particles, the Kondo system) is treated in detail, with due regard for the polarization effects as well as the energy and momentum exchange between the colliding particles and the surrounding media.     

Trace Functionals for a Class of Pseudo-Differential Operators in R n

In this paper we define trace functionals on the algebra of pseudo-differential operators with cone-shaped exits to infinity. Furthermore, we improve the Weyl formula on the asymptotic distribution of eigenvalues and make use of it in order to establish inclusion relations between the interpolation normed ideals of compact operators in L ²(R ⁿ ) and the above operator classes.     

Lyapunov Functionals and L 1 -Stability for Discrete Velocity Boltzmann Equations

We devise Lyapunov functionals and prove uniform L¹ stability for one-dimensional semilinear hyperbolic systems with quadratic nonlinear source terms. These systems encompass a class of discrete velocity models for the Boltzmann equation. The Lyapunov functional is equivalent to the L¹ distance between two weak solutions and non-increasing in time. They result from computations of two point interactions in the phase space. For certain models with only transversal collisional terms there exist generalizations for three and multi-point interactions.     

On Nonlinear Functionals of Random Spherical Eigenfunctions

We prove central limit theorems and Stein-like bounds for the asymptotic behaviour of nonlinear functionals of spherical Gaussian eigenfunctions. Our investigation combines asymptotic analysis of higher order moments for Legendre polynomials and, in addition, recent results on Malliavin calculus and total variation bounds for Gaussian subordinated fields. We discuss applications to geometric functionals like the defect and invariant statistics, e.g., polyspectra of isotropic spherical random fields. Both of these have relevance for applications, especially in an astrophysical environment.     

Decoherence Functionals for von Neumann Quantum Histories: Boundedness and Countable Additivity

Gell–Mann and Hartle have proposed a significant generalisation of quantum theory in which decoherence functionals perform a key role. Verifying a conjecture of Isham–Linden–Schreckenberg, the author analysed the structure of bounded, finitely additive, decoherence functionals for a general von Neumann algebra A (where A has no Type I₂ direct summand). Isham et al. had already given a penetrating analysis for the situation where A is finite dimensional. The assumption of countable additivity for a decoherence functional may seem more plausible, physically, than that of boundedness. The results of this note are obtained much more generally but, when specialised to L(H), the algebra of all bounded linear operators on a separable Hilbert space H, give: Let d be a countably additive decoherence functional defined on all pairs of projections in L(H). If H is infinite dimensional then d must be bounded. By contrast, when H is finite dimensional, unbounded (countably additive) decoherence functionals always exist for L(A). Received: 6 December 1996 / Accepted: 18 May 1997     

Estimates for Functionals of Solutions to Higher-Order Heat-Type Equations with Random Initial Conditions

In the present paper we continue the investigation of solutions to higher-order heat-type equations with random initial conditions, which play the important role in many applied areas. We consider the random initial conditions given by harmonizable \(\varphi \)-sub-Gaussian processes. The main results are the bounds for the distributions of the suprema over bounded and unbounded domains for solutions of such equations. The results obtained in the paper hold, in particular, for the case of Gaussian initial condition.     

Nonlinear Functionals of Multi-D Discrete Velocity Boltzmann Equations

In this paper, we study nonlinear functionals measuring potential interactions and L ¹-distance between two mild solutions for the multi-dimensional discrete velocity Boltzmann equations when the initial data are a small perturbation of a vacuum. We employ Bony's dispersion estimates to show that these functionals satisfy Lyapunov type estimates which are useful for the study of time-asymptotics and L ¹-stability of mild solutions.     

On Distributions of Functionals of Anomalous Diffusion Paths

Functionals of Brownian motion have diverse applications in physics, mathematics, and other fields. The probability density function (PDF) of Brownian functionals satisfies the Feynman-Kac formula, which is a Schrödinger equation in imaginary time. In recent years there is a growing interest in particular functionals of non-Brownian motion, or anomalous diffusion, but no equation existed for their PDF. Here, we derive a fractional generalization of the Feynman-Kac equation for functionals of anomalous paths based on sub-diffusive continuous-time random walk. We also derive a backward equation and a generalization to Lévy flights. Solutions are presented for a wide number of applications including the occupation time in half space and in an interval, the first passage time, the maximal displacement, and the hitting probability. We briefly discuss other fractional Schrödinger equations that recently appeared in the literature.     

Random Parking, Euclidean Functionals, and Rubber Elasticity

We study subadditive functions of the random parking model previously analyzed by the second author. In particular, we consider local functions S of subsets of ${\mathbb{R}^d}$ and of point sets that are (almost) subadditive in their first variable. Denoting by ξ the random parking measure in ${\mathbb{R}^d}$ , and by ξ ^R the random parking measure in the cube Q _R =  (?R, R) ^d , we show, under some natural assumptions on S, that there exists a constant ${\overline{S} \in \mathbb{R}}$ such that $$\lim_{R \to +\infty} \frac{S(Q_R, \xi)}{|Q_R|} \, = \, \lim_{R \to +\infty} \frac{S(Q_R, \xi^{R})}{|Q_R|} \, = \, \overline{S}$$ almost surely. If ${\zeta \mapsto S(Q_R, \zeta)}$ is the counting measure of ${\zeta}$ in Q _R , then we retrieve the result by the second author on the existence of the jamming limit. The present work generalizes this result to a wide class of (almost) subadditive functions. In particular, classical Euclidean optimization problems as well as the discrete model for rubber previously studied by Alicandro, Cicalese, and the first author enter this class of functions. In the case of rubber elasticity, this yields an approximation result for the continuous energy density associated with the discrete model at the thermodynamic limit, as well as a generalization to stochastic networks generated on bounded sets.     

The Hitchin Functionals and the Topological B-Model at One Loop

The quantization in quadratic order of the Hitchin functional, which defines by critical points a Calabi–Yau structure on a six-dimensional manifold, is performed. The conjectured relation between the topological B-model and the Hitchin functional is studied at one loop. It is found that the genus one free energy of the topological B-model disagrees with the one-loop free energy of the minimal Hitchin functional. However, the topological B-model does agree at one-loop order with the extended Hitchin functional, which also defines by critical points a generalized Calabi–Yau structure. The dependence of the one-loop result on a background metric is studied, and a gravitational anomaly is found for both the B-model and the extended Hitchin model. The anomaly reduces to a volume-dependent factor if one computes for only Ricci-flat Kähler metrics     

Action and Momentum Functionals in Phase Spaces of Physical Systems

In the present paper, it is demonstrated that nonlinear evolutionary equations can be derived by variations of the functionals directly induced by the phase space geometry of a physical system.