Kinetic theory of non-hamiltonian statistical ensembles
A.V.Zhukov
2006-01-01
Full Text Available A nonequilibrium statistical operator method is developed for ensembles of particles obeying non-Hamiltonian equations of motion in classical phase space. The main consequences of non-zero compressibility of phase space are examined in terms of time-dependent dynamic quantities. The generalized transport equations involve the phase-space compressibility in a non-trivial way. Our results are useful in molecular dynamics simulation studies as well as nonequilibrium or quasiclassical approximations of quantum-classical dynamics.
Covariant Hamiltonian field theory
Giachetta, G; Sardanashvily, G
1999-01-01
We study the relationship between the equations of first order Lagrangian field theory on fiber bundles and the covariant Hamilton equations on the finite-dimensional polysymplectic phase space of covariant Hamiltonian field theory. The main peculiarity of these Hamilton equations lies in the fact that, for degenerate systems, they contain additional gauge fixing conditions. We develop the BRST extension of the covariant Hamiltonian formalism, characterized by a Lie superalgebra of BRST and anti-BRST symmetries.
Geometric Hamiltonian structures and perturbation theory
Omohundro, S.
1984-08-01
We have been engaged in a program of investigating the Hamiltonian structure of the various perturbation theories used in practice. We describe the geometry of a Hamiltonian structure for non-singular perturbation theory applied to Hamiltonian systems on symplectic manifolds and the connection with singular perturbation techniques based on the method of averaging.
Lectures on Hamiltonian Dynamics : Theory and Applications
Benettin, Giancarlo; Kuksin, Sergei
2005-01-01
This volume collects three series of lectures on applications of the theory of Hamiltonian systems, contributed by some of the specialists in the field. The aim is to describe the state of the art for some interesting problems, such as the Hamiltonian theory for infinite-dimensional Hamiltonian systems, including KAM theory, the recent extensions of the theory of adiabatic invariants and the phenomena related to stability over exponentially long times of Nekhoroshev's theory. The books may serve as an excellent basis for young researchers, who will find here a complete and accurate exposition of recent original results and many hints for further investigation.
Chasing Hamiltonian structure in gyrokinetic theory
Burby, J W
2015-01-01
Hamiltonian structure is pursued and uncovered in collisional and collisionless gyrokinetic theory. A new Hamiltonian formulation of collisionless electromagnetic theory is presented that is ideally suited to implementation on modern supercomputers. The method used to uncover this structure is described in detail and applied to a number of examples, where several well-known plasma models are endowed with a Hamiltonian structure for the first time. The first energy- and momentum-conserving formulation of full-F collisional gyrokinetics is presented. In an effort to understand the theoretical underpinnings of this result at a deeper level, a \\emph{stochastic} Hamiltonian modeling approach is presented and applied to pitch angle scattering. Interestingly, the collision operator produced by the Hamiltonian approach is equal to the Lorentz operator plus higher-order terms, but does not exactly conserve energy. Conversely, the classical Lorentz collision operator is provably not Hamiltonian in the stochastic sense.
Hamiltonian and Lagrangian theory of viscoelasticity
Hanyga, A.; Seredyńska, M.
2008-03-01
The viscoelastic relaxation modulus is a positive-definite function of time. This property alone allows the definition of a conserved energy which is a positive-definite quadratic functional of the stress and strain fields. Using the conserved energy concept a Hamiltonian and a Lagrangian functional are constructed for dynamic viscoelasticity. The Hamiltonian represents an elastic medium interacting with a continuum of oscillators. By allowing for multiphase displacement and introducing memory effects in the kinetic terms of the equations of motion a Hamiltonian is constructed for the visco-poroelasticity.
Momentum and Hamiltonian in Complex Action Theory
Nagao, Keiichi; Nielsen, Holger Bech
In the complex action theory (CAT) we explicitly examine how the momentum and Hamiltonian are defined from the Feynman path integral (FPI) point of view based on the complex coordinate formalism of our foregoing paper. After reviewing the formalism briefly, we describe in FPI with a Lagrangian the time development of a ξ-parametrized wave function, which is a solution to an eigenvalue problem of a momentum operator. Solving this eigenvalue problem, we derive the momentum and Hamiltonian. Oppositely, starting from the Hamiltonian we derive the Lagrangian in FPI, and we are led to the momentum relation again via the saddle point for p. This study confirms that the momentum and Hamiltonian in the CAT have the same forms as those in the real action theory. We also show the third derivation of the momentum relation via the saddle point for q.
Finite-dimensional collisionless kinetic theory
Burby, J W
2016-01-01
A collisionless kinetic plasma model may often be cast as an infinite-dimensional noncanonical Hamiltonian system. I show that, when this is the case, the model can be discretized in space and particles while preserving its Hamiltonian structure, thereby producing a finite-dimensional Hamiltonian system that approximates the original kinetic model. I apply the general theory to two example systems: the relativistic Vlasov-Maxwell system with spin, and a gyrokinetic Vlasov-Maxwell system.
Manifest Covariant Hamiltonian Theory of General Relativity
Cremaschini, Claudio
2016-01-01
The problem of formulating a manifest covariant Hamiltonian theory of General Relativity in the presence of source fields is addressed, by extending the so-called "DeDonder-Weyl" formalism to the treatment of classical fields in curved space-time. The theory is based on a synchronous variational principle for the Einstein equation, formulated in terms of superabundant variables. The technique permits one to determine the continuum covariant Hamiltonian structure associated with the Einstein equation. The corresponding continuum Poisson bracket representation is also determined. The theory relies on first-principles, in the sense that the conclusions are reached in the framework of a non-perturbative covariant approach, which allows one to preserve both the 4-scalar nature of Lagrangian and Hamiltonian densities as well as the gauge invariance property of the theory.
Hamiltonian theory of guiding-center motion
Cary, John R.; Brizard, Alain J. [Center for Integrated Plasma Studies and Department of Physics, University of Colorado, Boulder, Colorado 80309-0390 (United States) and Tech-X Corporation, Boulder, Colorado 80303 (United States); Department of Chemistry and Physics, Saint Michael' s College, Colchester, Vermont 05439 (United States)
2009-04-15
Guiding-center theory provides the reduced dynamical equations for the motion of charged particles in slowly varying electromagnetic fields, when the fields have weak variations over a gyration radius (or gyroradius) in space and a gyration period (or gyroperiod) in time. Canonical and noncanonical Hamiltonian formulations of guiding-center motion offer improvements over non-Hamiltonian formulations: Hamiltonian formulations possess Noether's theorem (hence invariants follow from symmetries), and they preserve the Poincare invariants (so that spurious attractors are prevented from appearing in simulations of guiding-center dynamics). Hamiltonian guiding-center theory is guaranteed to have an energy conservation law for time-independent fields--something that is not true of non-Hamiltonian guiding-center theories. The use of the phase-space Lagrangian approach facilitates this development, as there is no need to transform a priori to canonical coordinates, such as flux coordinates, which have less physical meaning. The theory of Hamiltonian dynamics is reviewed, and is used to derive the noncanonical Hamiltonian theory of guiding-center motion. This theory is further explored within the context of magnetic flux coordinates, including the generic form along with those applicable to systems in which the magnetic fields lie on nested tori. It is shown how to return to canonical coordinates to arbitrary accuracy by the Hazeltine-Meiss method and by a perturbation theory applied to the phase-space Lagrangian. This noncanonical Hamiltonian theory is used to derive the higher-order corrections to the magnetic moment adiabatic invariant and to compute the longitudinal adiabatic invariant. Noncanonical guiding-center theory is also developed for relativistic dynamics, where covariant and noncovariant results are presented. The latter is important for computations in which it is convenient to use the ordinary time as the independent variable rather than the proper time
Hamiltonian methods in the theory of solitons
Fadeev, Ludwig
1987-01-01
The main characteristic of this classic exposition of the inverse scattering method and its applications to soliton theory is its consistent Hamiltonian approach to the theory. The nonlinear Schrodinger equation is considered as a main example, forming the first part of the book. The second part examines such fundamental models as the sine-Gordon equation and the Heisenberg equation, the classification of integrable models and methods for constructing their solutions.
Variational approach to non-Hamiltonian particle gyrokinetic theory
Pozzo, M.; Tessarotto, M.; Zorat, R.; White, R. B.
1997-11-01
A fundamental aspect of kinetic theory and particle simulation approaches for magnetoplasmas is the formulation of gyrokinetic theory, particularly non-linear gyrokinetics, when single-particle orbit dynamics is described by a non-Hamiltonian system, as corresponds, for example, to the characteristics for the Fokker-Planck kinetic equation. In this case, in fact, both Lie-transform [1,2] and Lagrangian [3] approaches are not directly applicable to describe the non-Hamiltonian particle orbit dynamics. The purpose of the investigation is to propose a new direct perturbative theory to nonlinear particle gyrokinetics applying to non-Hamiltonian systems. Its formulation will be analyzed in detail and its basic features compared with those of previous perturbative approaches. 1 - T.S. Hahm, W.W. Lee and A. Brizard, Phys. Fluids 3, 1940 (1988). 2 - A. Brizard, Phys. Plasmas 2, 459 (1995). 3 - M. Pozzo, M. Tessarotto and R. Zorat, in Theory of fusion Plasmas, E.Sindoni et al. eds. (Societá Italiana di Fisica, Editrice Compositori, Bologna, 1996), p.295.
Hamiltonian formalism of two-dimensional Vlasov kinetic equation.
Pavlov, Maxim V
2014-12-08
In this paper, the two-dimensional Benney system describing long wave propagation of a finite depth fluid motion and the multi-dimensional Russo-Smereka kinetic equation describing a bubbly flow are considered. The Hamiltonian approach established by J. Gibbons for the one-dimensional Vlasov kinetic equation is extended to a multi-dimensional case. A local Hamiltonian structure associated with the hydrodynamic lattice of moments derived by D. J. Benney is constructed. A relationship between this hydrodynamic lattice of moments and the two-dimensional Vlasov kinetic equation is found. In the two-dimensional case, a Hamiltonian hydrodynamic lattice for the Russo-Smereka kinetic model is constructed. Simple hydrodynamic reductions are presented.
Momentum and Hamiltonian in Complex Action Theory
Nagao, Keiichi
2011-01-01
In the complex action theory (CAT) we explicitly examine how the momentum and Hamiltonian are defined from the Feynman path integral (FPI) point of view. In arXiv:1104.3381[quant-ph], introducing a philosophy to keep the analyticity in parameter variables of FPI and defining a modified set of complex conjugate, hermitian conjugates and bras, we have extended $| q >$ and $| p >$ to complex $q$ and $p$ so that we can deal with a complex coordinate $q$ and a complex momentum $p$. After reviewing them briefly, we describe in terms of the newly introduced devices the time development of a $\\xi$-parametrized wave function, which is a solution to an eigenvalue problem of a momentum operator $\\hat{p}$, in FPI with a starting Lagrangian. Solving the eigenvalue problem, we derive the momentum and Hamiltonian. Oppositely, starting from the Hamiltonian we derive the Lagrangian in FPI, and we are led to the momentum again via the saddle point for $p$. This study confirms that the momentum and Hamiltonian in the CAT have t...
Relativistic Kinetic Theory: An Introduction
Sarbach, Olivier
2013-01-01
We present a brief introduction to the relativistic kinetic theory of gases with emphasis on the underlying geometric and Hamiltonian structure of the theory. Our formalism starts with a discussion on the tangent bundle of a Lorentzian manifold of arbitrary dimension. Next, we introduce the Poincare one-form on this bundle, from which the symplectic form and a volume form are constructed. Then, we define an appropriate Hamiltonian on the bundle which, together with the symplectic form yields the Liouville vector field. The corresponding flow, when projected onto the base manifold, generates geodesic motion. Whenever the flow is restricted to energy surfaces corresponding to a negative value of the Hamiltonian, its projection describes a family of future-directed timelike geodesics. A collisionless gas is described by a distribution function on such an energy surface, satisfying the Liouville equation. Fibre integrals of the distribution function determine the particle current density and the stress-energy ten...
Hamiltonian BF theory and projected Borromean Rings
Contreras, Ernesto; Leal, Lorenzo
2011-01-01
It is shown that the canonical formulation of the abelian BF theory in D = 3 allows to obtain topological invariants associated to curves and points in the plane. The method consists on finding the Hamiltonian on-shell of the theory coupled to external sources with support on curves and points in the spatial plane. We explicitly calculate a non-trivial invariant that could be seen as a "projection" of the Milnor's link invariant MU(1; 2; 3), and as such, it measures the entanglement of generalized (or projected) Borromeans Rings in the Euclidean plane.
Boundary Liouville Theory: Hamiltonian Description and Quantization
Harald Dorn
2007-01-01
Full Text Available The paper is devoted to the Hamiltonian treatment of classical and quantum properties of Liouville field theory on a timelike strip in 2d Minkowski space. We give a complete description of classical solutions regular in the interior of the strip and obeying constant conformally invariant conditions on both boundaries. Depending on the values of the two boundary parameters these solutions may have different monodromy properties and are related to bound or scattering states. By Bohr-Sommerfeld quantization we find the quasiclassical discrete energy spectrum for the bound states in agreement with the corresponding limit of spectral data obtained previously by conformal bootstrap methods in Euclidean space. The full quantum version of the special vertex operator $e^varphi$ in terms of free field exponentials is constructed in the hyperbolic sector.
Perturbation Theory for Parent Hamiltonians of Matrix Product States
Szehr, Oleg; Wolf, Michael M.
2015-05-01
This article investigates the stability of the ground state subspace of a canonical parent Hamiltonian of a Matrix product state against local perturbations. We prove that the spectral gap of such a Hamiltonian remains stable under weak local perturbations even in the thermodynamic limit, where the entire perturbation might not be bounded. Our discussion is based on preceding work by Yarotsky that develops a perturbation theory for relatively bounded quantum perturbations of classical Hamiltonians. We exploit a renormalization procedure, which on large scale transforms the parent Hamiltonian of a Matrix product state into a classical Hamiltonian plus some perturbation. We can thus extend Yarotsky's results to provide a perturbation theory for parent Hamiltonians of Matrix product states and recover some of the findings of the independent contributions (Cirac et al in Phys Rev B 8(11):115108, 2013) and (Michalakis and Pytel in Comm Math Phys 322(2):277-302, 2013).
Momentum and hamiltonian in complex action theory
Nagao, Keiichi; Nielsen, Holger Frits Bech
2012-01-01
$-parametrized wave function, which is a solution to an eigenvalue problem of a momentum operator $\\hat{p}$, in FPI with a starting Lagrangian. Solving the eigenvalue problem, we derive the momentum and Hamiltonian. Oppositely, starting from the Hamiltonian we derive the Lagrangian in FPI, and we are led...
Hamiltonian theory of nonlinear waves in planetary rings
Stewart, G. R.
1987-01-01
The derivation of a Hamiltonian field theory for nonlinear density waves in Saturn's rings is discussed. Starting with a Hamiltonian for a discrete system of gravitating streamlines, an averaged Hamiltonian is obtained by successive applications of Lie transforms. The transformation may be carried out to any desired order in q, where q is the nonlinearity parameter defined in the work of Shu, et al (1985) and Borderies et al (1985). Subsequent application of the Wentzel-Kramer-Brillouin Method approximation yields an asymptotic field Hamiltonian. Both the nonlinear dispersion relation and the wave action transport equation are easily derived from the corresponding Lagrangian by the standard variational principle.
Integrable Hamiltonian systems and spectral theory
Moser, J
1981-01-01
Classical integrable Hamiltonian systems and isospectral deformations ; geodesics on an ellipsoid and the mechanical system of C. Neumann ; the Schrödinger equation for almost periodic potentials ; finite band potentials ; limit cases, Bargmann potentials.
Lie transform Hamiltonian perturbation theory for limit cycle systems
Shah, Tirth; Chakraborty, Sagar
2016-01-01
Usage of a Hamiltonian perturbation theory for nonconservative system is counterintuitive and in general, a technical impossibility by definition. However, the dual (time independent) Hamiltonian formalism for nonconservative systems have opened the door for using various Hamiltonian (and hence, Lagrangian) perturbation theories for investigating the dynamics of such systems. Following the recent extension of the canonical perturbation theory that brings Li\\'enard systems possessing limit cycles under its scope, here we show that the Lie transform Hamiltonian perturbation theory can also be generalized to find perturbative solutions for similar systems. The Lie transform perturbation theories are comparatively easier while seeking higher order corrections in the perturbative series for the solutions and they are also numerically implementable using any symbolic algebra package. For the sake of concreteness, we have illustrated the methodology using the important example of the van der Pol oscillator. While th...
Hamiltonian Analysis of SL(2,R) Symmetry in Liouville Theory
Blagojevic, M
1994-01-01
We consider a Hamiltonian analysis of the Liouville theory and construction of symmetry generators using Castellani's method. We then discuss the light-cone gauge fixed theory. In particular, we clarify the difference between Hamiltonian approaches based on different choices of time, $\\xi^0$ and $\\xi^+$. Our main result is the construction of SL(2,R) symmetry generators in both cases. ( Lectures presented at the Danube Workshop '93, June 1993, Belgrade, Yugoslavia.)
Hamiltonian analysis of higher derivative scalar-tensor theories
Langlois, David
2015-01-01
We perform a Hamiltonian analysis of a large class of scalar-tensor Lagrangians which depend quadratically on the second derivatives of a scalar field. By resorting to a convenient choice of dynamical variables, we show that the Hamiltonian can be written in a very simple form, where the Hamiltonian and the momentum constraints are easily identified. In the case of degenerate Lagrangians, which include the Horndeski and beyond Horndeski quartic Lagrangians, our analysis confirms that the dimension of the physical phase space is reduced by the primary and secondary constraints due to the degeneracy, thus leading to the elimination of the dangerous Ostrogradski ghost. We also present the Hamiltonian formulation for nondegenerate theories and find that they contain four degrees of freedom, as expected. We finally discuss the status of the unitary gauge from the Hamiltonian perspective.
Hamiltonian analysis of higher derivative scalar-tensor theories
Langlois, David; Noui, Karim
2016-07-01
We perform a Hamiltonian analysis of a large class of scalar-tensor Lagrangians which depend quadratically on the second derivatives of a scalar field. By resorting to a convenient choice of dynamical variables, we show that the Hamiltonian can be written in a very simple form, where the Hamiltonian and the momentum constraints are easily identified. In the case of degenerate Lagrangians, which include the Horndeski and beyond Horndeski quartic Lagrangians, our analysis confirms that the dimension of the physical phase space is reduced by the primary and secondary constraints due to the degeneracy, thus leading to the elimination of the dangerous Ostrogradsky ghost. We also present the Hamiltonian formulation for nondegenerate theories and find that they contain four degrees of freedom, including a ghost, as expected. We finally discuss the status of the unitary gauge from the Hamiltonian perspective.
Lie transforms and their use in Hamiltonian perturbation theory
Cary, J.R.
1978-06-01
A review is presented of the theory of Lie transforms as applied to Hamiltonian systems. We begin by presenting some general background on the Hamiltonian formalism and by introducing the operator notation for canonical transformations. We then derive the general theory of Lie transforms. We derive the formula for the new Hamiltonian when one uses a Lie transform to effect a canonical transformation, and we use Lie transforms to prove a very general version of Noether's theorem, or the symmetry-equals-invariant theorem. Next we use the general Lie transform theory to derive Deprit's perturbation theory. We illustrate this perturbation theory by application to two well-known problems in classical mechanics. Finally we present a chapter on conventions. There are many ways to develop Lie transforms. The last chapter explains the reasons for the choices made here.
Hamiltonian theory of guiding-center motion
Littlejohn, R.G.
1980-05-01
A Hamiltonian treatment of the guiding center problem is given which employs noncanonical coordinates in phase space. Separation of the unperturbed system from the perturbation is achieved by using a coordinate transformation suggested by a theorem of Darboux. As a model to illustrate the method, motion in the magnetic field B=B(x,y)z is studied. Lie transforms are used to carry out the perturbation expansion.
Irreversible processes kinetic theory
Brush, Stephen G
2013-01-01
Kinetic Theory, Volume 2: Irreversible Processes deals with the kinetic theory of gases and the irreversible processes they undergo. It includes the two papers by James Clerk Maxwell and Ludwig Boltzmann in which the basic equations for transport processes in gases are formulated, together with the first derivation of Boltzmann's ""H-theorem"" and a discussion of this theorem, along with the problem of irreversibility.Comprised of 10 chapters, this volume begins with an introduction to the fundamental nature of heat and of gases, along with Boltzmann's work on the kinetic theory of gases and s
Machine-learned approximations to Density Functional Theory Hamiltonians
Hegde, Ganesh; Bowen, R. Chris
2017-01-01
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest. PMID:28198471
Machine-learned approximations to Density Functional Theory Hamiltonians
Hegde, Ganesh; Bowen, R. Chris
2017-02-01
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest.
Hamiltonian and non-Hamiltonian perturbation theory for nearly periodic motion
Larsson, Jonas
1986-02-01
Kruskal's asymptotic theory of nearly period motion [M. Kruskal, J. Math. Phys. 4, 806 (1962)] (with applications to nonlinear oscillators, guiding center motion, etc.) is generalized and modified. A new more natural recursive formula, with considerable advantages in applications, determining the averaging transformations and the drift equations is derived. Also almost quasiperiodic motion is considered. For a Hamiltonian system, a manifestly Hamiltonian extension of Kruskal's theory is given by means of the phase-space Lagrangian formulation of Hamiltonian mechanics. By performing an averaging transformation on the phase-space Lagrangian for the system (L → L¯) and adding a total derivative dS/dτ, a nonoscillatory Lagrangian Λ=L¯+dS/dτ is obtained. The drift equations and the adiabatic invariant are now obtained from Λ. By truncating Λ to some finite order in the small parameter ɛ, manifestly Hamiltonian approximating systems are obtained. The utility of the method for treating the guiding-center motion is demonstrated in a separate paper.
BRST Hamiltonian for Bulk-Quantized Gauge Theory
Rutenburg, A
2003-01-01
By treating the bulk-quantized Yang-Mills theory as a constrained system we obtain a consistent gauge-fixed BRST hamiltonian in the minimal sector. This provides an independent derivation of the 5-d lagrangian bulk action. The ground state is independent of the (anti)ghosts and is interpreted as the solution of the Fokker-Planck equation, thus establishing a direct connection to the Fokker-Planck hamiltonian. The vacuum state correlators are shown to be in agreement with correlators in lagrangian 5-d formulation. It is verified that the complete propagators remain parabolic in one-loop dimensional regularization.
Function group approach to unconstrained Hamiltonian Yang-Mills theory
Salmela, A
2004-01-01
Starting from the temporal gauge Hamiltonian for classical pure Yang-Mills theory with the gauge group SU(2) a canonical transformation is initiated by parametrising the Gauss law generators with three new canonical variables. The construction of the remaining variables of the new set proceeds through a number of intermediate variables in several steps, which are suggested by the Poisson bracket relations and the gauge transformation properties of these variables. The unconstrained Hamiltonian is obtained from the original one by expressing it in the new variables and then setting the Gauss law generators to zero. This Hamiltonian turns out to be local and it decomposes into a finite Laurent series in powers of the coupling constant.
Multivector field formulation of Hamiltonian field theories: equations and symmetries
Echeverria-Enriquez, A.; Munoz-Lecanda, M.C.; Roman-Roy, N. [Departamento de Matematica Aplicada y Telematica, Edificio C-3, Campus Norte UPC, Barcelona (Spain)
1999-12-03
We state the intrinsic form of the Hamiltonian equations of first-order classical field theories in three equivalent geometrical ways: using multivector fields, jet fields and connections. Thus, these equations are given in a form similar to that in which the Hamiltonian equations of mechanics are usually given. Then, using multivector fields, we study several aspects of these equations, such as the existence and non-uniqueness of solutions, and the integrability problem. In particular, these problems are analysed for the case of Hamiltonian systems defined in a submanifold of the multimomentum bundle. Furthermore, the existence of first integrals of these Hamiltonian equations is considered, and the relation between Cartan-Noether symmetries and general symmetries of the system is discussed. Noether's theorem is also stated in this context, both the 'classical' version and its generalization to include higher-order Cartan-Noether symmetries. Finally, the equivalence between the Lagrangian and Hamiltonian formalisms is also discussed. (author)
Bonitz, Michael
2016-01-01
This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.
Comparative index and Sturmian theory for linear Hamiltonian systems
Šepitka, Peter; Šimon Hilscher, Roman
2017-01-01
The comparative index was introduced by J. Elyseeva (2007) as an efficient tool in matrix analysis, which has fundamental applications in the discrete oscillation theory. In this paper we implement the comparative index into the theory of continuous time linear Hamiltonian systems, study its properties, and apply it to obtain new Sturmian separation theorems as well as new and optimal estimates for left and right proper focal points of conjoined bases of these systems on bounded intervals. We derive our results for general possibly abnormal (or uncontrollable) linear Hamiltonian systems. The results turn out to be new even in the case of completely controllable systems. We also provide several examples, which illustrate our new theory.
Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.
Anderson, James S M; Ayers, Paul W
2011-11-17
The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.
Modular Hamiltonian for Excited States in Conformal Field Theory.
Lashkari, Nima
2016-07-22
We present a novel replica trick that computes the relative entropy of two arbitrary states in conformal field theory. Our replica trick is based on the analytic continuation of partition functions that break the Z_{n} replica symmetry. It provides a method for computing arbitrary matrix elements of the modular Hamiltonian corresponding to excited states in terms of correlation functions. We show that the quantum Fisher information in vacuum can be expressed in terms of two-point functions on the replica geometry. We perform sample calculations in two-dimensional conformal field theories.
Modular Hamiltonian of Excited States in Conformal Field Theory
Lashkari, Nima
2015-01-01
We present a novel replica trick that computes the relative entropy of two arbitrary states in conformal field theory. Our replica trick is based on the analytic continuation of partition functions that break the replica Z_n symmetry. It provides a method for computing arbitrary matrix elements of the modular Hamiltonian corresponding to excited states in terms of correlation functions. We show that the quantum Fisher information in vacuum can be expressed in terms of two-point functions on the replica geometry. We perform sample calculations in two-dimensional conformal field theories.
Entanglement hamiltonians in two-dimensional conformal field theory
Cardy, John
2016-01-01
We enumerate the cases in 2d conformal field theory where the logarithm of the reduced density matrix (the entanglement or modular hamiltonian) may be written as an integral over the energy-momentum tensor times a local weight. These include known examples and new ones corresponding to the time-dependent scenarios of a global and local quench. In these latter cases the entanglement hamiltonian depends on the momentum density as well as the energy density. In all cases the entanglement spectrum is that of the appropriate boundary CFT. We emphasize the role of boundary conditions at the entangling surface and the appearance of boundary entropies as universal O(1) terms in the entanglement entropy.
Partial Hamiltonian formalism, multi-time dynamics and singular theories
Duplij, Steven
2013-01-01
We formulate singular classical theories without involving constraints. Applying the action principle for the action (27) we develop a partial (in the sense that not all velocities are transformed to momenta) Hamiltonian formalism in the initially reduced phase space (with the canonical coordinates $q_{i},p_{i}$, where the number $n_{p}$ of momenta $p_{i}$, $i=1,\\...,n_{p}$ (17) is arbitrary $n_{p}\\leq n$, where $n$ is the dimension of the configuration space), in terms of the partial Hamiltonian $H_{0}$ (18) and $(n-n_{p})$ additional Hamiltonians $H_{\\alpha}$, $\\alpha=n_{p}+1,\\...,n$ (20). We obtain $(n-n_{p}+1)$ Hamilton-Jacobi equations (25)-(26). The equations of motion are first order differential equations (33)-(34) with respect to $q_{i},p_{i}$ and second order differential equations (35) for $q_{\\alpha}$. If $H_{0}$, $H_{\\alpha}$ do not depend on $\\dot{q}_{\\alpha}$ (42), then the second order differential equations (35) become algebraic equations (43) with respect to $\\dot{q}_{\\alpha}$. We interpret ...
Hamiltonian theory of the FQHE edge: Collective modes
Nguyen, Hoang; Joglekar, Yogesh; Murthy, Ganpathy
2003-03-01
We study the collective modes of the fractional quantum Hall edge states using the Hamiltonian formalism [1]. While most theoretical approaches start with an effective bosonic theory [2] in which all fermions are integrated out (an exception is the approach based on Chern-Simons theory [3]), the Hamiltonian theory treats the composite fermions as fully interacting. We obtain the gapless edge-modes using a conserving approximation which respects the constraints [4]. The implications of our study to the tunneling experiments into the edge of a fractional quantum Hall system [5] are discussed. [1] R.Shankar and G.Murthy, Phys.Rev.Lett. 79, 4437 (1997). [2] X.-G.Wen, Phys.Rev.Lett. 64, 2206 (1990); D.-H.Lee and X.-G.Wen, cond-mat/9809160; A.Lopez and E.Fradkin, Phys.Rev.B 59, 15323 (1999); U. Zulicke and A.H.MacDonald, Phys.Rev.B 60, 1837 (1999); V.J.Goldman and E.V.Tsiper, Phys.Rev.Lett. 86, 5841 (2001); S.S.Mandal and J.K.Jain, Phys.Rev.Lett. 89, 096801 (2002). [3] L.S.Levitov, A.V.Shytov, and B.I.Halperin, Phys. Rev. B 64, 075322 (2001). [4] N. Read, Phys.Rev.B 58, 16262 (1998); G. Murthy, Phys.Rev.B 64, 195310 (2001). [5] A.M.Chang et.al., Phys.Rev.Lett. 86, 143 (2000).
Léon Rosenfeld's general theory of constrained Hamiltonian dynamics
Salisbury, Donald; Sundermeyer, Kurt
2017-01-01
This commentary reflects on the 1930 general theory of Léon Rosenfeld dealing with phase-space constraints. We start with a short biography of Rosenfeld and his motivation for this article in the context of ideas pursued by W. Pauli, F. Klein, E. Noether. We then comment on Rosenfeld's General Theory dealing with symmetries and constraints, symmetry generators, conservation laws and the construction of a Hamiltonian in the case of phase-space constraints. It is remarkable that he was able to derive expressions for all phase space symmetry generators without making explicit reference to the generator of time evolution. In his Applications, Rosenfeld treated the general relativistic example of Einstein-Maxwell-Dirac theory. We show, that although Rosenfeld refrained from fully applying his general findings to this example, he could have obtained the Hamiltonian. Many of Rosenfeld's discoveries were re-developed or re-discovered by others two decades later, yet as we show there remain additional firsts that are still not recognized in the community.
Nonautonomous linear Hamiltonian systems oscillation, spectral theory and control
Johnson, Russell; Novo, Sylvia; Núñez, Carmen; Fabbri, Roberta
2016-01-01
This monograph contains an in-depth analysis of the dynamics given by a linear Hamiltonian system of general dimension with nonautonomous bounded and uniformly continuous coefficients, without other initial assumptions on time-recurrence. Particular attention is given to the oscillation properties of the solutions as well as to a spectral theory appropriate for such systems. The book contains extensions of results which are well known when the coefficients are autonomous or periodic, as well as in the nonautonomous two-dimensional case. However, a substantial part of the theory presented here is new even in those much simpler situations. The authors make systematic use of basic facts concerning Lagrange planes and symplectic matrices, and apply some fundamental methods of topological dynamics and ergodic theory. Among the tools used in the analysis, which include Lyapunov exponents, Weyl matrices, exponential dichotomy, and weak disconjugacy, a fundamental role is played by the rotation number for linear Hami...
Hamiltonian Poincaré gauge theory of gravitation
Tiemblo, A
1996-01-01
We develop a Hamiltonian formalism suitable to be applied to gauge theories in the presence of Gravitation, and to Gravity itself when considered as a gauge theory. It is based on a nonlinear realization of the Poincar\\'e group, taken as the local spacetime group of the gravitational gauge theory, with SO(3) as the classification subgroup. The Wigner--like rotation induced by the nonlinear approach singularizes out the role of time and allows to deal with ordinary SO(3) vectors. We apply the general results to the Einstein--Cartan action. We study the constraints and we obtain Einstein's classical equations in the extremely simple form of time evolution equations of the coframe. As a consequence of our approach, we identify the gauge--theoretical origin of the Ashtekar variables.
Hamiltonian Formulation of Jackiw-Pi 3-Dimensional Gauge Theories
Dayi, O F
1998-01-01
A 3-dimensional non-abelian gauge theory was proposed by Jackiw and Pi to create mass for the gauge fields. However, the set of gauge invariances of the quadratic action obtained by switching off the non-abelian interactions is larger than the original one. This inconsistency in the gauge invariances causes some problems in quantization. Jackiw and Pi proposed another action by enlarging the space of states whose gauge invariances are consistent with the quadratic part. It is shown that all of these theories yield the same number of physical degrees of freedom in the hamiltonian framework. Hence, as far as the physical states are considered there is no inconsistency. Nevertheless, perturbation expansion is still problamatic.
Hamiltonian truncation approach to quenches in the Ising field theory
Rakovszky, Tibor; Collura, Mario; Kormos, Márton; Takács, Gábor
2016-01-01
In contrast to lattice systems where powerful numerical techniques such as matrix product state based methods are available to study the non-equilibrium dynamics, the non-equilibrium behaviour of continuum systems is much harder to simulate. We demonstrate here that Hamiltonian truncation methods can be efficiently applied to this problem, by studying the quantum quench dynamics of the 1+1 dimensional Ising field theory using a truncated free fermionic space approach. After benchmarking the method with integrable quenches corresponding to changing the mass in a free Majorana fermion field theory, we study the effect of an integrability breaking perturbation by the longitudinal magnetic field. In both the ferromagnetic and paramagnetic phases of the model we find persistent oscillations with frequencies set by the low-lying particle excitations even for moderate size quenches. In the ferromagnetic phase these particles are the various non-perturbative confined bound states of the domain wall excitations, while...
Hamiltonian Chaos Beyond the KAM Theory Dedicated to George M Zaslavsky (1935–2008)
Luo, Albert C J
2011-01-01
“Hamiltonian Chaos Beyond the KAM Theory: Dedicated to George M. Zaslavsky (1935—2008)” covers the recent developments and advances in the theory and application of Hamiltonian chaos in nonlinear Hamiltonian systems. The book is dedicated to Dr. George Zaslavsky, who was one of three founders of the theory of Hamiltonian chaos. Each chapter in this book was written by well-established scientists in the field of nonlinear Hamiltonian systems. The development presented in this book goes beyond the KAM theory, and the onset and disappearance of chaos in the stochastic and resonant layers of nonlinear Hamiltonian systems are predicted analytically, instead of qualitatively. The book is intended for researchers in the field of nonlinear dynamics in mathematics, physics and engineering. Dr. Albert C.J. Luo is a Professor at Southern Illinois University Edwardsville, USA. Dr. Valentin Afraimovich is a Professor at San Luis Potosi University, Mexico.
Hamiltonian truncation approach to quenches in the Ising field theory
T. Rakovszky
2016-10-01
Full Text Available In contrast to lattice systems where powerful numerical techniques such as matrix product state based methods are available to study the non-equilibrium dynamics, the non-equilibrium behaviour of continuum systems is much harder to simulate. We demonstrate here that Hamiltonian truncation methods can be efficiently applied to this problem, by studying the quantum quench dynamics of the 1+1 dimensional Ising field theory using a truncated free fermionic space approach. After benchmarking the method with integrable quenches corresponding to changing the mass in a free Majorana fermion field theory, we study the effect of an integrability breaking perturbation by the longitudinal magnetic field. In both the ferromagnetic and paramagnetic phases of the model we find persistent oscillations with frequencies set by the low-lying particle excitations not only for small, but even for moderate size quenches. In the ferromagnetic phase these particles are the various non-perturbative confined bound states of the domain wall excitations, while in the paramagnetic phase the single magnon excitation governs the dynamics, allowing us to capture the time evolution of the magnetisation using a combination of known results from perturbation theory and form factor based methods. We point out that the dominance of low lying excitations allows for the numerical or experimental determination of the mass spectra through the study of the quench dynamics.
Hamiltonian truncation approach to quenches in the Ising field theory
Rakovszky, T.; Mestyán, M.; Collura, M.; Kormos, M.; Takács, G.
2016-10-01
In contrast to lattice systems where powerful numerical techniques such as matrix product state based methods are available to study the non-equilibrium dynamics, the non-equilibrium behaviour of continuum systems is much harder to simulate. We demonstrate here that Hamiltonian truncation methods can be efficiently applied to this problem, by studying the quantum quench dynamics of the 1 + 1 dimensional Ising field theory using a truncated free fermionic space approach. After benchmarking the method with integrable quenches corresponding to changing the mass in a free Majorana fermion field theory, we study the effect of an integrability breaking perturbation by the longitudinal magnetic field. In both the ferromagnetic and paramagnetic phases of the model we find persistent oscillations with frequencies set by the low-lying particle excitations not only for small, but even for moderate size quenches. In the ferromagnetic phase these particles are the various non-perturbative confined bound states of the domain wall excitations, while in the paramagnetic phase the single magnon excitation governs the dynamics, allowing us to capture the time evolution of the magnetisation using a combination of known results from perturbation theory and form factor based methods. We point out that the dominance of low lying excitations allows for the numerical or experimental determination of the mass spectra through the study of the quench dynamics.
Combinatorial quantization of the Hamiltonian Chern-Simons theory, 2
Alekseev, A Yu; Schomerus, V; Grosse, H; Schomerus, V
1994-01-01
This paper further develops the combinatorial approach to quantization of the Hamiltonian Chern Simons theory advertised in \\cite{AGS}. Using the theory of quantum Wilson lines, we show how the Verlinde algebra appears within the context of quantum group gauge theory. This allows to discuss flatness of quantum connections so that we can give a mathe- matically rigorous definition of the algebra of observables \\A_{CS} of the Chern Simons model. It is a *-algebra of ``functions on the quantum moduli space of flat connections'' and comes equipped with a positive functional \\omega (``integration''). We prove that this data does not depend on the particular choices which have been made in the construction. Following ideas of Fock and Rosly \\cite{FoRo}, the algebra \\A_{CS} provides a deformation quantization of the algebra of functions on the moduli space along the natural Poisson bracket induced by the Chern Simons action. We evaluate a volume of the quantized moduli space and prove that it coincides with the Verl...
Construction of Perturbatively Correct Light Front Hamiltonian for (2+1)-Dimensional Gauge Theory
Malyshev, M Yu; Zubov, R A; Franke, V A
2016-01-01
In this paper we consider (2+1)-dimensional SU(N)-symmetric gauge theory within light front perturbation theory, regularized by the method analogous to Pauli-Villars regularization. This enables us to construct correct renormalized light front Hamiltonian.
Kinetic Quantum Theory of Gravity
DeAquino, F
2002-01-01
Starting from the action function we have derived a theoretical background that leads to quantization of gravity and the deduction of a correlation between the gravitational and inertial masses, which depends on the kinetic momentum of the particle. We show that there is a reaffirmation of the strong equivalence principle and consequently the Einstein's equations are preserved. In fact such equations are deduced here directly from this kinetic approach to Gravity. Moreover, we have obtained a generalized equation for inertial forces, which incorporates the Mach's principle into Gravitation. Also, we have deduced the equation of Entropy; the Hamiltonian for a particle in an electromagnetic field and the reciprocal fine structure constant. It is possible to deduce the expression of the Casimir force and also to explain the Inflation Period and the Missing Matter without assuming the existence of vacuum fluctuations. This new approach for Gravity will allow us to understand some crucial matters in Cosmology.
Kinetic Quantum Theory of Gravity
DeAquino, F
2002-01-01
Gravity is here quantized starting from the generalization of the action function. This leads to an equation of correlation between gravitational and inertial masses, which depends on the particle's kinetic energy. We show that there is a reaffirmation of the strong equivalence principle and consequently the Einstein's equations are preserved. In fact such equations are deduced here directly from this kinetic approach to Gravity. Moreover, we have obtained a generalized equation for inertial forces, which incorporates the Mach's principle into Gravitation. Also, we have deduced the equation of Entropy; the Hamiltonian for a particle in an electromagnetic field and the reciprocal fine structure constant. It is possible to deduce the expression of the Casimir force and also to explain the Inflation Period and the Missing Matter without assuming the existence of vacuum fluctuations. This new approach for Gravity will allow us to understand some crucial matters in Cosmology.
New Spin Physics in the Hamiltonian Theory of Composite Fermions
Murthy, Ganpathy
2001-03-01
The Hamiltonian theory of Composite Fermions, developed by R. Shankar and myself three years ago, has been successful in calculating a variety of physical properties in the gapped and gapless fractional quantum Hall states. In this talk, results will be presented on finite temperature magnetization, focusing on the ferromagnetic 1/3 state. A combination of Hartree-Fock (in terms of Composite Fermion variables) and a mapping to the Continuum Quantum Ferromagnet (solved in the large-N approximation) leads to theoretical predictions in very good agreement with experiments. Theoretical results will also be presented on a novel partialy polarized charge/spin density wave state at 2/5 which only occurs near the transition between the singlet and fully polarized states. The possible relevance of this state to recent experiments will be discussed. R. Shankar and G. Murthy, Phys. Rev. Lett. 79, 4437 (1997): "Towards a Field Theory of Fractional Quantum Hall States" G. Murthy, to appear in Jour. Phys. Cond. Mat, cond-mat/0008259; "Finite Temperature Magnetism in Fractional Quantum Hall Systems: Composite Fermion Hartree-Fock and Beyond" G. Murthy, Phys. Rev. Lett. 84, 350 (2000): "Composite Fermion Hofstadter Problem: Partially Polarized Density Wave States in the 2/5 Fractional Quantum Hall Effect"
Structure of the Λ (1405 ) from Hamiltonian effective field theory
Liu, Zhan-Wei; Hall, Jonathan M. M.; Leinweber, Derek B.; Thomas, Anthony W.; Wu, Jia-Jun
2017-01-01
The pole structure of the Λ (1405 ) is examined by fitting the couplings of an underlying Hamiltonian effective field theory to cross sections of K-p scattering in the infinite-volume limit. Finite-volume spectra are then obtained from the theory, and compared to lattice QCD results for the mass of the Λ (1405 ) . Momentum-dependent, nonseparable potentials motivated by the well-known Weinberg-Tomozawa terms are used, with SU(3) flavor symmetry broken in the couplings and masses. In addition, we examine the effect on the behavior of the spectra from the inclusion of a bare triquarklike isospin-zero basis state. It is found that the cross sections are consistent with the experimental data with two complex poles for the Λ (1405 ) , regardless of whether a bare-baryon basis state is introduced or not. However, it is apparent that the bare baryon is important for describing the results of lattice QCD at high pion masses.
Model of Polyakov duality: String field theory Hamiltonians from Yang-Mills theories
Periwal, Vipul
2000-08-01
Polyakov has conjectured that Yang-Mills theory should be equivalent to a noncritical string theory. I point out, based on the work of Marchesini, Ishibashi, Kawai and collaborators, and Jevicki and Rodrigues, that the loop operator of the Yang-Mills theory is the temporal gauge string field theory Hamiltonian of a noncritical string theory. The consistency condition of the string interpretation is the zig-zag symmetry emphasized by Polyakov. I explicitly show how this works for the one-plaquette model, providing a consistent direct string interpretation of the unitary matrix model for the first time.
Struckmeier, Jürgen; Vasak, David
2016-01-01
We present the derivation of the Yang-Mills gauge theory based on the covariant Hamiltonian representation of Noether's theorem. As the starting point, we re-formulate our previous presentation of the canonical Hamiltonian derivation of Noether's theorem. The formalism is then applied to derive the Yang-Mills gauge theory. The Noether currents of U(1) and SU(N) gauge theories are derived from the respective infinitesimal generating functions of the pertinent symmetry transformations which maintain the form of the Hamiltonian.
Unitary background gauges and hamiltonian approach to Yang-Mills theories
Dubin, A Yu
1995-01-01
A variety of unitary gauges for perturbation theory in a background field is considered in order to find those most suitable for a Hamiltonian treatment of the system. We select two convenient gauges and derive the propagators D_{\\mu\
Poincare algebra realized in Hamiltonian formalism of the Relativistic Theory of Gravitation
Soloviev, V O
2010-01-01
We obtain the Poincare group generators by proper choice of arbitrary functions present in the Relativistic Theory of Gravitation (RTG) Hamiltonian. Their Dirac brackets give the Poincare algebra in accordance with the fact that RTG has 10 integrals of motion.
Kinetic theory and transport phenomena
Soto, Rodrigo
2016-01-01
This textbook presents kinetic theory, which is a systematic approach to describing nonequilibrium systems. The text is balanced between the fundamental concepts of kinetic theory (irreversibility, transport processes, separation of time scales, conservations, coarse graining, distribution functions, etc.) and the results and predictions of the theory, where the relevant properties of different systems are computed. The book is organised in thematic chapters where different paradigmatic systems are studied. The specific features of these systems are described, building and analysing the appropriate kinetic equations. Specifically, the book considers the classical transport of charges, the dynamics of classical gases, Brownian motion, plasmas, and self-gravitating systems, quantum gases, the electronic transport in solids and, finally, semiconductors. Besides these systems that are studied in detail, concepts are applied to some modern examples including the quark–gluon plasma, the motion of bacterial suspen...
Disco Dancing and Kinetic Theory
Karakas, Mehmet
2010-01-01
This paper provides an example of an innovative science activity used in a science methods course for future elementary teachers at a small university in northeastern Turkey. The activity aims to help prospective elementary teachers understand kinetic-molecular theory in a simple way and to expose these preservice teachers to an innovative…
Hamiltonian Analysis of an On-shell U(1) Gauge Field Theory
Lin, Chunshan
2016-01-01
We perform the Hamiltonian analysis of an on-shell U(1) gauge field theory, in which the action is not invariant under local U(1) transformations but recovers the invariance when the equations of motion are imposed. We firstly apply Dirac's method of Hamiltonian analysis. We find one first-class constraint and two second-class constraints in the vector sector. It implies the photons have only two polarisations, at least at the classical level, although the standard U(1) symmetry is explicitly broken. The results are confirmed by an independent analysis based on the Faddeev-Jackiw Hamiltonian reduction approach.
Ryan, M.
1972-01-01
The study of cosmological models by means of equations of motion in Hamiltonian form is considered. Hamiltonian methods applied to gravity seem to go back to Rosenfeld (1930), who constructed a quantum-mechanical Hamiltonian for linearized general relativity theory. The first to notice that cosmologies provided a simple model in which to demonstrate features of Hamiltonian formulation was DeWitt (1967). Applications of the ADM formalism to homogeneous cosmologies are discussed together with applications of the Hamiltonian formulation, giving attention also to Bianchi-type universes. Problems involving the concept of superspace and techniques of quantization are investigated.
Hamiltonian analysis of the BFCG theory for a generic Lie 2-group
Mikovic, Aleksandar; Vojinovic, Marko
2016-01-01
We perform a complete Hamiltonian analysis of the BFCG action for a general Lie 2-group by using the Dirac procedure. We show that the resulting dynamical constraints eliminate all local degrees of freedom which implies that the BFCG theory is a topological field theory.
Sturm intersection theory for periodic Jacobi matrices and linear Hamiltonian systems
Schulz-Baldes, Hermann
2011-01-01
Sturm-Liouville oscillation theory for periodic Jacobi operators with matrix entries is discussed and illustrated. The proof simplifies and clarifies the use of intersection theory of Bott, Maslov and Conley-Zehnder. It is shown that the eigenvalue problem for linear Hamiltonian systems can be dealt with by the same approach.
Hamiltonian system for orthotropic plate bending based on analogy theory
无
2001-01-01
Based on analogy between plane elasticity and plate bending as well as variational principles of mixed energy, Hamiltonian system is further led to orthotropic plate bending problems in this paper. Thus many effective methods of mathematical physics such as separation of variables and eigenfunction expansion can be employed in orthotropic plate bending problems as they are used in plane elasticity. Analytical solutions of rectangular plate are presented directly, which expands the range of analytical solutions. There is an essential distinction between this method and traditional semi-inverse method. Numerical results of orthotropic plate with two lateral sides fixed are included to demonstrate the effectiveness and accuracy of this method.
Matrix product states for Hamiltonian lattice gauge theories
Buyens, Boye; Haegeman, Jutho; Verstraete, Frank
2014-01-01
Over the last decade tensor network states (TNS) have emerged as a powerful tool for the study of quantum many body systems. The matrix product states (MPS) are one particular case of TNS and are used for the simulation of 1+1 dimensional systems. In [1] we considered the MPS formalism for the simulation of the Hamiltonian lattice gauge formulation of 1+1 dimensional one flavor quantum electrodynamics, also known as the massive Schwinger model. We deduced the ground state and lowest lying excitations. Furthermore, we performed a full quantum real-time simulation for a quench with a uniform background electric field. In this proceeding we continue our work on the Schwinger model. We demonstrate the advantage of working with gauge invariant MPS by comparing with MPS simulations on the full Hilbert space, that includes numerous non-physical gauge variant states. Furthermore, we compute the chiral condensate and recover the predicted UV-divergent behavior.
Deformed Hamiltonian Floer theory, capacity estimates, and Calabi quasimorphisms
Usher, Michael
2010-01-01
We develop a family of deformations of the differential and of the pair-of-pants product on the Hamiltonian Floer complex of a symplectic manifold (M,\\omega) which upon passing to homology yields ring isomorphisms with the big quantum homology of M. By studying the properties of the resulting deformed version of the Oh-Schwarz spectral invariants, we obtain a Floer-theoretic interpretation of a result of Lu which bounds the Hofer-Zehnder capacity of M when M has a nonzero Gromov-Witten invariant with two point constraints, and we produce a new algebraic criterion for (M,\\omega) to admit a Calabi quasimorphism and a symplectic quasi-state. This latter criterion is found to hold whenever M has generically semisimple quantum homology in the sense considered by Dubrovin and Manin (this includes all compact toric M), and also whenever M is a point blowup of an arbitrary closed symplectic manifold.
Hamiltonian light-front field theory and quantum chromodynamics
Perry, R J
1994-01-01
Light-front coordinates offer a scenario in which a constituent picture of hadron structure can emerge from QCD, after several difficulties are addressed. Field theoretic difficulties force us to introduce cutoffs that violate Lorentz covariance and gauge invariance, and a new renormalization group formalism based on a similarity transformation is used with coupling coherence to fix cuonterterms that restore these symmetries. The counterterms contain functions of longitudinal momentum fractions that severely complicate renormalization, but they also offer possible resolutions of apparent contradictions between the constituent picture and QCD. The similarity transformation and coupling coherence are applied to QED; and it is shown that the resultant Hamiltonian leads to standard lowest order bound state results, with the Coulomb interaction emerging naturally. The same techniques are applied to QCD and with physically motivated assumptions it is shown that a simple confinement mechanism appears. Bare `masses' ...
Riemannian theory of Hamiltonian chaos and Lyapunov exponents
Casetti, L; Pettini, M; Casetti, Lapo; Clementi, Cecilia; Pettini, Marco
1996-01-01
This paper deals with the problem of analytically computing the largest Lyapunov exponent for many degrees of freedom Hamiltonian systems. This aim is succesfully reached within a theoretical framework that makes use of a geometrization of newtonian dynamics in the language of Riemannian geometry. A new point of view about the origin of chaos in these systems is obtained independently of homoclinic intersections. Chaos is here related to curvature fluctuations of the manifolds whose geodesics are natural motions and is described by means of Jacobi equation for geodesic spread. Under general conditions ane effective stability equation is derived; an analytic formula for the growth-rate of its solutions is worked out and applied to the Fermi-Pasta-Ulam beta model and to a chain of coupled rotators. An excellent agreement is found the theoretical prediction and the values of the Lyapunov exponent obtained by numerical simulations for both models.
Karkheck, John; Stell, George
1981-08-01
A kinetic mean-field theory for the evolution of the one-particle distribution function is derived from maximizing the entropy. For a potential with a hard-sphere core plus tail, the resulting theory treats the hard-core part as in the revised Enskog theory. The tail, weighted by the hard-sphere pair distribution function, appears linearly in a mean-field term. The kinetic equation is accompanied by an entropy functional for which an H theorem was proven earlier. The revised Enskog theory is obtained by setting the potential tail to zero, the Vlasov equation is obtained by setting the hard-sphere diameter to zero, and an equation of the Enskog-Vlasov type is obtained by effecting the Kac limit on the potential tail. At equilibrium, the theory yields a radial distribution function that is given by the hard-sphere reference system and thus furnishes through the internal energy a thermodynamic description which is exact to first order in inverse temperature. A second natural route to thermodynamics (from the momentum flux which yields an approximate equation of state) gives somewhat different results; both routes coincide and become exact in the Kac limit. Our theory furnishes a conceptual basis for the association in the heuristically based modified Enskog theory (MET) of the contact value of the radial distribution function with the ''thermal pressure'' since this association follows from our theory (using either route to thermodynamics) and moreover becomes exact in the Kac limit. Our transport theory is readily extended to the general case of a soft repulsive core, e.g., as exhibited by the Lennard-Jones potential, via by-now-standard statistical-mechanical methods involving an effective hard-core potential, thus providing a self-contained statistical-mechanical basis for application to such potentials that is lacking in the standard versions of the MET. We obtain very good agreement with experiment for the thermal conductivity and shear viscosity of several
Collisions in Chiral Kinetic Theory
Chen, Jing-Yuan; Stephanov, Mikhail A
2015-01-01
Using a covariant formalism, we construct a chiral kinetic theory Lorentz invariant to order $\\mathcal O(\\hbar)$ which includes collisions. We find a new contribution to the particle number current due to the side jumps required by the conservation of angular momentum during collisions. We also find a conserved symmetric stress-energy tensor as well as the $H$-function obeying Boltzmann's $H$-theorem. We demonstrate their use by finding a general equilibrium solution and the values of the anomalous transport coefficients characterizing chiral vortical effect.
Hamiltonian approach to GR. Pt. 2. Covariant theory of quantum gravity
Cremaschini, Claudio [Faculty of Philosophy and Science, Silesian University in Opava, Institute of Physics and Research Center for Theoretical Physics and Astrophysics, Opava (Czech Republic); Tessarotto, Massimo [University of Trieste, Department of Mathematics and Geosciences, Trieste (Italy); Faculty of Philosophy and Science, Silesian University in Opava, Institute of Physics, Opava (Czech Republic)
2017-05-15
A non-perturbative quantum field theory of General Relativity is presented which leads to a new realization of the theory of covariant quantum gravity (CQG-theory). The treatment is founded on the recently identified Hamiltonian structure associated with the classical space-time, i.e., the corresponding manifestly covariant Hamilton equations and the related Hamilton-Jacobi theory. The quantum Hamiltonian operator and the CQG-wave equation for the corresponding CQG-state and wave function are realized in 4-scalar form. The new quantum wave equation is shown to be equivalent to a set of quantum hydrodynamic equations which warrant the consistency with the classical GR Hamilton-Jacobi equation in the semiclassical limit. A perturbative approximation scheme is developed, which permits the adoption of the harmonic oscillator approximation for the treatment of the Hamiltonian potential. As an application of the theory, the stationary vacuum CQG-wave equation is studied, yielding a stationary equation for the CQG-state in terms of the 4-scalar invariant-energy eigenvalue associated with the corresponding approximate quantum Hamiltonian operator. The conditions for the existence of a discrete invariant-energy spectrum are pointed out. This yields a possible estimate for the graviton mass together with a new interpretation about the quantum origin of the cosmological constant. (orig.)
Hamiltonian analysis of SO(4,1)-constrained BF theory
Durka, R; Kowalski-Glikman, J, E-mail: rdurka@ift.uni.wroc.p, E-mail: jkowalskiglikman@ift.uni.wroc.p [Institute for Theoretical Physics, University of Wroclaw, Pl. Maxa Borna 9, 50-204 Wroclaw (Poland)
2010-09-21
In this paper we discuss the canonical analysis of SO(4,1)-constrained BF theory. The action of this theory contains topological terms appended by a term that breaks the gauge symmetry down to the Lorentz subgroup SO(3,1). The equations of motion of this theory turn out to be the vacuum Einstein equations. By solving the B field equations one finds that the action of this theory contains not only the standard Einstein-Cartan term but also the Holst term proportional to the inverse of the Immirzi parameter, as well as a combination of topological invariants. We show that the structure of the constraints of an SO(4,1)-constrained BF theory is exactly that of gravity in the Holst formulation. We also briefly discuss the quantization of the theory.
Hamiltonian analysis of SO(4,1) constrained BF theory
Durka, R
2010-01-01
In this paper we discuss canonical analysis of SO(4,1) constrained BF theory. The action of this theory contains topological terms appended by a term that breaks the gauge symmetry down to the Lorentz subgroup SO(3,1). The equations of motion of this theory turn out to be the vacuum Einstein equations. By solving the B field equations one finds that the action of this theory contains not only the standard Einstein-Cartan term, but also the Holst term proportional to the inverse of the Immirzi parameter, as well as a combination of topological invariants. We show that the structure of the constraints of a SO(4,1) constrained BF theory is exactly that of gravity in Holst formulation. We also briefly discuss quantization of the theory.
Broer, H.W.; Lunter, G.A.; Vegter, G.
1998-01-01
We consider Hamiltonian systems near equilibrium that can be (formally) reduced to one degree of freedom. Spatiotemporal symmetries play a key role. The planar reduction is studied by equivariant singularity theory with distinguished parameters. The method is illustrated on the conservative spring-p
Hamiltonian approach to GR - Part 1: covariant theory of classical gravity
Cremaschini, Claudio
2016-01-01
A challenging issue in General Relativity concerns the determination of the manifestly-covariant continuum Hamiltonian structure underlying the Einstein field equations and the related formulation of the corresponding covariant Hamilton-Jacobi theory. The task is achieved by adopting a synchronous variational principle requiring distinction between the prescribed deterministic metric tensor $\\hat{g}(r)\\equiv \\left\\{ \\hat{g}_{\\mu \
Hamiltonian and Algebraic Theories of Gapped Boundaries in Topological Phases of Matter
Cong, Iris; Cheng, Meng; Wang, Zhenghan
2017-07-01
We present an exactly solvable lattice Hamiltonian to realize gapped boundaries of Kitaev's quantum double models for Dijkgraaf-Witten theories. We classify the elementary excitations on the boundary, and systematically describe the bulk-to-boundary condensation procedure. We also present the parallel algebraic/categorical structure of gapped boundaries.
Hamiltonian and Algebraic Theories of Gapped Boundaries in Topological Phases of Matter
Cong, Iris; Cheng, Meng; Wang, Zhenghan
2017-10-01
We present an exactly solvable lattice Hamiltonian to realize gapped boundaries of Kitaev's quantum double models for Dijkgraaf-Witten theories. We classify the elementary excitations on the boundary, and systematically describe the bulk-to-boundary condensation procedure. We also present the parallel algebraic/categorical structure of gapped boundaries.
The Hamiltonian structure of Yang-Mills theories and instantons II
Bergvelt, M. J.; De Kerf, E. A.
1986-11-01
The formalism of constraints, reviewed in paper I, is applied to Yang-Mills theory to determine the physical phase space. This turns out to be the cotangent bundle of orbit space, the space of gauge inequivalent potentials. Self-dual configurations are not Hamiltonian with respect to the symplectic structure inherited from the general system.
The Global versus Local Hamiltonian Description of Quantum Input-Output Theory
Gough, John
2015-06-01
The aim of this paper is to derive the global Hamiltonian form for a quantum system and bath, or more generally a quantum network with multiple quantum input field connections, based on the local descriptions. We give a new simple argument which shows that the global Hamiltonian for a single Markov component arises as the singular perturbation of the free translation operator. We show that the Fermi analogue takes an equivalent form provided the parity of the coefficients is correctly specified. This allows us to immediately extend the theory of quantum feedback networks to Fermi systems.
Faddeev-Jackiw Hamiltonian reduction for free and gauged Rarita-Schwinger theories
Dengiz, Suat [Massachusetts Institute of Technology, Center for Theoretical Physics, Cambridge, MA (United States)
2016-10-15
We study the Faddeev-Jackiw symplectic Hamiltonian reduction for 3 + 1-dimensional free and Abelian gauged Rarita-Schwinger theories that comprise Grassmannian fermionic fields. We obtain the relevant fundamental brackets and find that they are in convenient forms for quantization. The brackets are independent of whether the theories contain mass or gauge fields, and the structures of constraints and symplectic potentials largely determine characteristic behaviors of the theories. We also note that, in contrast to the free massive theory, the Dirac field equations for free massless Rarita-Schwinger theory cannot be obtained in a covariant way. (orig.)
Faddeev-Jackiw Hamiltonian reduction for free and gauged Rarita-Schwinger theories
Dengiz, Suat
2016-10-01
We study the Faddeev-Jackiw symplectic Hamiltonian reduction for 3+1-dimensional free and Abelian gauged Rarita-Schwinger theories that comprise Grassmannian fermionic fields. We obtain the relevant fundamental brackets and find that they are in convenient forms for quantization. The brackets are independent of whether the theories contain mass or gauge fields, and the structures of constraints and symplectic potentials largely determine characteristic behaviors of the theories. We also note that, in contrast to the free massive theory, the Dirac field equations for free massless Rarita-Schwinger theory cannot be obtained in a covariant way.
Hamiltonian Light-Front Field Theory: Recent Progress and Tantalizing Prospects
Vary, James P
2011-01-01
Fundamental theories, such as Quantum Electrodynamics (QED) and Quantum Chromodynamics (QCD) promise great predictive power addressing phenomena over vast scales from the microscopic to cosmic scales. However, new non-perturbative tools are required for physics to span from one scale to the next. I outline recent theoretical and computational progress to build these bridges and provide illustrative results for Hamiltonian Light Front Field Theory. One key area is our development of basis function approaches that cast the theory as a Hamiltonian matrix problem while preserving a maximal set of symmetries. Regulating the theory with an external field that can be removed to obtain the continuum limit offers additional possibilities as seen in an application to the anomalous magnetic moment of the electron. Recent progress capitalizes on algorithm and computer developments for setting up and solving very large sparse matrix eigenvalue problems. Matrices with dimensions of 20 billion basis states are now solved on...
Hamiltonian Effective Field Theory Study of the N^{*}(1535) Resonance in Lattice QCD.
Liu, Zhan-Wei; Kamleh, Waseem; Leinweber, Derek B; Stokes, Finn M; Thomas, Anthony W; Wu, Jia-Jun
2016-02-26
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying J^{P}=1/2^{-} nucleon excitation. In the initial analysis, the phenomenological parameters of the Hamiltonian model are constrained by experiment and the finite-volume eigenstate energies are a prediction of the model. The agreement between HEFT predictions and lattice QCD results obtained on volumes with spatial lengths of 2 and 3 fm is excellent. These lattice results also admit a more conventional analysis where the low-energy coefficients are constrained by lattice QCD results, enabling a determination of resonance properties from lattice QCD itself. Finally, the role and importance of various components of the Hamiltonian model are examined.
Dimension of the moduli space and Hamiltonian analysis of BF field theories
Cartas-Fuentevilla, R; Berra-Montiel, J
2011-01-01
By using the Atiyah-Singer theorem through some similarities with the instanton and the anti-instanton moduli spaces, the dimension of the moduli space for two and four-dimensional BF theories valued in different background manifolds and gauge groups scenarios is determined. Additionally, we develop Dirac's canonical analysis for a four-dimensional modified BF theory, which reproduces the topological YM theory. This framework will allow us to understand the local symmetries, the constraints, the extended Hamiltonian and the extended action of the theory.
Hamiltonian dynamics of 5D Kalb-Ramond theories with a compact dimension
Escalante, Alberto
2014-01-01
A detailed Hamiltonian analysis for a five-dimensional Kalb-Ramond, massive Kalb-Ramond and St{\\"{u}}eckelberg Kalb-Ramond theories with a compact dimension is performed. We develop a complete constraint program, then we quantize the theory by constructing the Dirac brackets. From the gauge transformations of the theories, we fix a particular gauge and we find pseudo-Goldstone bosons in Kalb-Ramond and St{\\"{u}}eckelberg Kalb-Ramond's effective theories. Finally we discuss some remarks and prospects.
Hamiltonian Study of Improved $U(1)_{2+1}$ Lattice Gauge Theory
Loan, M; Hamer, C; Loan, Mushtaq; Byrnes, Tim; Hamer, Chris
2003-01-01
Monte Carlo results are presented, in the Hamiltonian limit, for the string tension and antisymmetric mass gap for U(1) lattice gauge theory in (2+1) dimensions, using mean-field improved anisotropic Wilson action, are presented. Evidence of scaling in the string tension and antisymmetric mass gap is observed in the weak coupling regime of the theory. The results are compared to previous simulation data using the standard Wilson action and we find that a more accurate determination of the string tension and scalar glueball masses has been achieved. The scaling behaviour observed is in good agreement with the results from other numerical calculations. Finally comparisons are made with previous estimates obtained in the Hamiltonian limit by various other studies.
Classical R-matrix theory for bi-Hamiltonian field systems
Blaszak, Maciej [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland); Szablikowski, Blazej M [Department of Mathematics, University of Glasgow, Glasgow G12 8QW (United Kingdom)], E-mail: blaszakm@amu.edu.pl, E-mail: b.szablikowski@maths.gla.ac.uk
2009-10-09
This is a survey of the application of the classical R-matrix formalism to the construction of infinite-dimensional integrable Hamiltonian field systems. The main point is the study of bi-Hamiltonian structures. Appropriate constructions on Poisson, noncommutative and loop algebras as well as the central extension procedure are presented. The theory is developed for (1 + 1)- and (2 + 1)-dimensional field and lattice soliton systems as well as hydrodynamic systems. The formalism presented contains sufficiently many proofs and important details to make it self-contained and complete. The general theory is applied to several infinite-dimensional Lie algebras in order to construct both dispersionless and dispersive (soliton) integrable field systems.
Towards the Right Hamiltonian for Singular Perturbations via Regularization and Extension Theory
Neidhardt, Hagen; Zagrebnov, Valentin
For singular potentials in quantum mechanics it can happen that the Schrödinger operator is not esssentially self-adjoint on a natural domain, i.e., each self-adjoint extension is a candidate for the right physical Hamiltonian. Traditional way to single out this Hamiltonian is the removing cut-offs for regularizing potential. Connecting regularization and extension theory we develop an abstract operator method to treat the problem of the right Hamiltonian. We show that, using the notion of the maximal (with respect to the perturbation) Friedrichs extension of unperturbed operator, one can classify the above problem as wellposed or ill-posed depending on intersection of the quadratic form domain of perturbation and deficiency subspace corresponding to restriction of unperturbed operator to stability domain. If this intersection is trivial, then the right Hamiltonian is unique: it coincides with the form sum of perturbation and the Friedrich extension of the unperturbed operator restricted to the stability domain. Otherwise it is not unique: the family of “right Hamiltonians” can be described in terms of symmetric extensions reducing the ill-posed problem to the well-posed problem.
Hamiltonian approach to GR - Part 2: covariant theory of quantum gravity
Cremaschini, Claudio
2016-01-01
A non-perturbative quantum field theory of General Relativity is presented which leads to a new realization of the theory of Covariant Quantum-Gravity (CQG-theory). The treatment is founded on the recently-identified Hamiltonian structure associated with the classical space-time, i.e., the corresponding manifestly-covariant Hamilton equations and the related Hamilton-Jacobi theory. As shown here the connection with CQG-theory is achieved via the classical GR Hamilton-Jacobi equation, leading to the realization of the CQG-wave equation in 4-scalar form for the corresponding CQG-state and wave-function. The new quantum wave equation exhibits well-known formal properties characteristic of quantum mechanics, including the validity of quantum hydrodynamic equations and suitably-generalized Heisenberg inequalities. In addition, it recovers the classical GR equations in the semiclassical limit, while admitting the possibility of developing further perturbative approximation schemes. Applications of the theory are po...
Murthy, Ganpathy
2001-11-01
A microscopic Hamiltonian theory of the fractional quantum Hall effect developed by Shankar and the present author based on the fermionic Chern-Simons approach has recently been quite successful in calculating gaps and finite-tempertature properties in fractional quantum Hall states. Initially proposed as a small-q theory, it was subsequently extended by Shankar to form an algebraically consistent theory for all q in the lowest Landau level. Such a theory is amenable to a conserving approximation in which the constraints have vanishing correlators and decouple from physical response functions. Properties of the incompressible fractions are explored in this conserving approximation, including the magnetoexciton dispersions and the evolution of the small-q structure factor as ν-->12. Finally, a formalism capable of dealing with a nonuniform ground-state charge density is developed and used to show how the correct fractional value of the quasiparticle charge emerges from the theory.
The Early Development of Kinetic Theory.
Whitaker, Robert D.
1979-01-01
A review of the work of Bernoulli and other early contributors to kinetic theory. One significant point is that the most outstanding work in this early period was done by a little-known Scotsman, John J. Waterston. (BB)
Thermal physics kinetic theory and thermodynamics
Singh, Devraj; Yadav, Raja Ram
2016-01-01
THERMAL PHYSICS: Kinetic Theory and Thermodynamics is designed for undergraduate course in Thermal Physics and Thermodynamics. The book provides thorough understanding of the fundamental principles of the concepts in Thermal Physics. The book begins with kinetic theory, then moves on liquefaction, transport phenomena, the zeroth, first, second and third laws, thermodynamics relations and thermal conduction. The book concluded with radiation phenomenon. KEY FEATURES: * Include exercises * Short Answer Type Questions * Long Answer Type Questions * Numerical Problems * Multiple Choice Questions
Hamiltonian Truncation Study of the Phi^4 Theory in Two Dimensions
Rychkov, Slava
2015-01-01
We defend the Fock-space Hamiltonian truncation method, which allows to calculate numerically the spectrum of strongly coupled quantum field theories, by putting them in a finite volume and imposing a UV cutoff. The accuracy of the method is improved via an analytic renormalization procedure inspired by the usual effective field theory. As an application, we study the two-dimensional Phi^4 theory for a wide range of couplings. The theory exhibits a quantum phase transition between the symmetry-preserving and symmetry-breaking phases. We extract quantitative predictions for the spectrum and the critical coupling and make contact with previous results from the literature. Future directions to further improve the accuracy of the method and enlarge its scope of applications are outlined.
Hamiltonian light-front field theory within an AdS/QCD basis
Vary, J P; Li, Jun; Maris, P; Brodsky, S J; Harindranath, A; de Teramond, G F; Sternberg, P; Ng, E G; Yang, C
2009-01-01
Non-perturbative Hamiltonian light-front quantum field theory presents opportunities and challenges that bridge particle physics and nuclear physics. Fundamental theories, such as Quantum Chromodynmamics (QCD) and Quantum Electrodynamics (QED) offer the promise of great predictive power spanning phenomena on all scales from the microscopic to cosmic scales, but new tools that do not rely exclusively on perturbation theory are required to make connection from one scale to the next. We outline recent theoretical and computational progress to build these bridges and provide illustrative results for nuclear structure and quantum field theory. As our framework we choose light-front gauge and a basis function representation with two-dimensional harmonic oscillator basis for transverse modes that corresponds with eigensolutions of the soft-wall AdS/QCD model obtained from light-front holography.
Parallelization of Kinetic Theory Simulations
Howell, Jim; Colbry, Dirk; Pickett, Rodney; Staber, Alec; Sagert, Irina; Strother, Terrance
2013-01-01
Numerical studies of shock waves in large scale systems via kinetic simulations with millions of particles are too computationally demanding to be processed in serial. In this work we focus on optimizing the parallel performance of a kinetic Monte Carlo code for astrophysical simulations such as core-collapse supernovae. Our goal is to attain a flexible program that scales well with the architecture of modern supercomputers. This approach requires a hybrid model of programming that combines a message passing interface (MPI) with a multithreading model (OpenMP) in C++. We report on our approach to implement the hybrid design into the kinetic code and show first results which demonstrate a significant gain in performance when many processors are applied.
Kinetic Theory of the Inner Magnetospheric Plasma
Khazanov, George V
2011-01-01
This book provides a broad introduction to the kinetic theory of space plasma physics with the major focus on the inner magnetospheric plasma. It is designed to provide a comprehensive description of the different kinds of transport equations for both plasma particles and waves with an emphasis on the applicability and limitations of each set of equations. The major topics are: Kinetic Theory of Superthermal Electrons, Kinetic Foundation of the Hydrodynamic Description of Space Plasmas (including wave-particle interaction processes), and Kinetic Theory of the Terrestrial Ring Current. Distinguishable features of this book are the analytical solutions of simplified transport equations. Approximate analytic solutions of transport phenomena are very useful because they help us gain physical insight into how the system responds to varying sources of mass, momentum and energy and also to various external boundary conditions. They also provide us a convenient method to test the validity of complicated numerical mod...
Kinetic theory of hard spheres
Beijeren, H. van; Ernst, M.H.
1979-01-01
Kinetic equations for the hard-sphere system are derived by diagrammatic techniques. A linear equation is obtained for the one-particle-one particle equilibrium time correlation function and a nonlinear equation for the one-particle distribution function in nonequilibrium. Both equations are nonloca
Hamiltonian formulations of Yang-Mills quantum theory and the Gribov problem
Heinzl, T
1996-01-01
We review the status of quantising (non-abelian) gauge theories using different versions of a Hamiltonian formulation corresponding to Dirac's instant and front form of dynamics, respectively. In order to control infrared divergences we work in a finite spatial volume, chosing a torus geometry for convenience. We focus on the determination of the physical configuration space of gauge invariant variables via gauge fixing. This naturally leads us to the issue of the Gribov problem. We discuss it for different gauge choices, in particular finite volume modifications of the axial gauge. Conventional and light-front quantisation are compared and the differences pointed out.
Determination of Scaling Parameter and Dynamical Resonances in Complex-Rotated Hamiltonian Ⅰ: Theory
LI Heng-Mei; ZHAO Fang; YUAN Hong-Chun; ZHAO Mei-Shan
2008-01-01
In this paper we present a theoretical analysis on the determination of the scaling parameter in the complex-rotated Hamiltonian, which has served as a basis for successful applications of the rigged Hilbert space theory for resonances. Based on the complex energy eigenvalue, E(θ) = En(θ) - iF(θ)/2, as a function of the scaling parameter The condition dER(θR)/ dθ = 0 is merely a consequence of the Virial theorem and θⅠ = θR is not a necessary condition for a resonance state. We also provide a harmonic approximation formalism for resonances in scattering over a potential barrier.
Ab-initio Hamiltonian approach to light nuclei and to quantum field theory
J P Vary; H Honkanen; Jun Li; P Maris; A M Shirokov; S J Brodsky; A Harindranath; G F De Teramond; E G Ng; C Yang; M Sosonkina
2010-07-01
Nuclear structure physics is on the threshold of confronting several long-standing problems such as the origin of shell structure from basic nucleon–nucleon and three-nucleon interactions. At the same time those interactions are being developed with increasing contact to QCD, the underlying theory of the strong interactions, using effective field theory. The motivation is clear – QCD offers the promise of great predictive power spanning phenomena on multiple scales from quarks and gluons to nuclear structure. However, new tools that involve non-perturbative methods are required to build bridges from one scale to the next. We present an overview of recent theoretical and computational progress with a Hamiltonian approach to build these bridges and provide illustrative results for the nuclear structure of light nuclei and quantum field theory.
Geneste, Grégory; Bellaiche, L; Kiat, Jean-Michel
2016-06-17
The radio-frequency dielectric response of the lead-free Ba(Zr_{0.5}Ti_{0.5})O_{3} relaxor ferroelectric is simulated using a coarse-grained Hamiltonian. This concept, taken from real-space renormalization group theories, allows us to depict the collective behavior of correlated local modes gathered in blocks. Free-energy barriers for their thermally activated collective hopping are deduced from this ab initio-based approach, and used as input data for kinetic Monte Carlo simulations. The resulting numerical scheme allows us to simulate the dielectric response for external field frequencies ranging from kHz up to a few tens of MHz for the first time and to demonstrate, e.g., that local (electric or elastic) random fields lead to the dielectric relaxation in the radio-frequency range that has been observed in relaxors.
Geneste, Grégory; Bellaiche, L.; Kiat, Jean-Michel
2016-06-01
The radio-frequency dielectric response of the lead-free Ba (Zr0.5Ti0.5)O3 relaxor ferroelectric is simulated using a coarse-grained Hamiltonian. This concept, taken from real-space renormalization group theories, allows us to depict the collective behavior of correlated local modes gathered in blocks. Free-energy barriers for their thermally activated collective hopping are deduced from this ab initio-based approach, and used as input data for kinetic Monte Carlo simulations. The resulting numerical scheme allows us to simulate the dielectric response for external field frequencies ranging from kHz up to a few tens of MHz for the first time and to demonstrate, e.g., that local (electric or elastic) random fields lead to the dielectric relaxation in the radio-frequency range that has been observed in relaxors.
Hydrodynamic transport functions from quantum kinetic theory
Calzetta, E A; Ramsey, S
2000-01-01
Starting from the quantum kinetic field theory [E. Calzetta and B. L. Hu, Phys. Rev. D37, 2878 (1988)] constructed from the closed-time-path (CTP), two-particle-irreducible (2PI) effective action we show how to compute from first principles the shear and bulk viscosity functions in the hydrodynamic-thermodynamic regime. For a real scalar field with $\\lambda \\Phi ^{4}$ self-interaction we need to include 4 loop graphs in the equation of motion. This work provides a microscopic field-theoretical basis to the ``effective kinetic theory'' proposed by Jeon and Yaffe [S. Jeon and L. G. Yaffe, Phys. Rev. D53, 5799 (1996)], while our result for the bulk viscosity reproduces their expression derived from linear response theory and the imaginary-time formalism of thermal field theory. Though unavoidably involved in calculations of this sort, we feel that the approach using fundamental quantum kinetic field theory is conceptually clearer and methodically simpler than the effective kinetic theory approach, as the success...
Wahlen-Strothman, Jacob M; Hermes, Matthew R; Degroote, Matthias; Qiu, Yiheng; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E
2016-01-01
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection...
Malik, R P; Rai, S K
2009-01-01
The celebrated Curci-Ferrari (CF) type of restrictions are invoked to obtain an absolutely anticommuting and off-shell nilpotent (anti-) BRST as well as (anti-) co-BRST symmetry transformation in the context of the Lagrangian description of the four (3 + 1)-dimensional (4D) free Abelian 2-form gauge theory. We show that the above conditions, which turn out to be the secondary constraints of the theory, remain invariant with respect to the time evolution of the above Abelian 2-form gauge system in the Hamiltonian formulation. This time evolution invariance (i) physically ensures the linear independence of the BRST versus anti-BRST as well as co-BRST versus anti-co-BRST symmetry transformations, and (ii) provides a logical reason behind the imposition of the CF type restrictions in the proof of the absolute anticommutativity of the off-shell nilpotent (anti-) BRST as well as (anti-) co-BRST symmetry transformations.
Schwörer, Magnus; Breitenfeld, Benedikt; Tröster, Philipp; Bauer, Sebastian; Lorenzen, Konstantin; Tavan, Paul; Mathias, Gerald
2013-06-28
Hybrid molecular dynamics (MD) simulations, in which the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10(3)-10(5) molecules, pose a challenge. A corresponding computational approach should guarantee energy conservation, exclude artificial distortions of the electron density at the interface between the DFT and PMM fragments, and should treat the long-range electrostatic interactions within the hybrid simulation system in a linearly scaling fashion. Here we describe a corresponding Hamiltonian DFT/(P)MM implementation, which accounts for inducible atomic dipoles of a PMM environment in a joint DFT/PMM self-consistency iteration. The long-range parts of the electrostatics are treated by hierarchically nested fast multipole expansions up to a maximum distance dictated by the minimum image convention of toroidal boundary conditions and, beyond that distance, by a reaction field approach such that the computation scales linearly with the number of PMM atoms. Short-range over-polarization artifacts are excluded by using Gaussian inducible dipoles throughout the system and Gaussian partial charges in the PMM region close to the DFT fragment. The Hamiltonian character, the stability, and efficiency of the implementation are investigated by hybrid DFT/PMM-MD simulations treating one molecule of the water dimer and of bulk water by DFT and the respective remainder by PMM.
Parry, A. O.; Boulter, C. J.
1995-02-01
We study the pair correlation function for an inhomogeneous fluid or Ising-type spin system near a wall with particular attention to the complete wetting phase transition. We show that one can unify a generalized interfacial Hamiltonian theory with a mean-field treatment of correlations provided we follow a systematic scheme for reconstructing order-parameter fluctuations. Near a complete wetting transition it is necessary to use a model effective Hamiltonian HI(2) [ l1, l2] which is a functional of two collective coordinates in order to properly describe the coupling between fluctuations near the wall and the depinning fluid (αβ) interface. This gives an accurate description of the Ornstein-Zernike-like fluctuations of particles located near the αβ interface and the non-Ornstein-Zernike behavior of correlations near the wall. We show that the off-diagonal elements of the stiffness matrix characterizing HI(2) [ l1, l2] are related to singular behaviour of the free-energy.
Gravitational Energy for GR and Poincare Gauge Theories: a Covariant Hamiltonian Approach
Chen, Chiang-Mei; Tung, Roh-Suan
2015-01-01
Our topic concerns a long standing puzzle: the energy of gravitating systems. More precisely we want to consider, for gravitating systems, how to best describe energy-momentum and angular momentum/center-of-mass momentum (CoMM). It is known that these quantities cannot be given by a local density. The modern understanding is that (i) they are quasi-local (associated with a closed 2-surface), (ii) they have no unique formula, (iii) they have no reference frame independent description. In the first part of this work we review some early history, much of it not so well known, on the subject of gravitational energy in Einstein's general relativity (GR), noting especially Noether's contribution. In the second part we review (including some new results) much of our covariant Hamiltonian formalism and apply it to Poincar\\'e gauge theories (GR is a special case). The key point is that the Hamiltonian boundary term has two roles, it determines the quasi-local quantities, and, furthermore it determines the boundary con...
Hamiltonian Approach to 1+1 dimensional Yang-Mills theory in Coulomb gauge
Reinhardt, H
2008-01-01
We study the Hamiltonian approach to 1+1 dimensional Yang-Mills theory in Coulomb gauge, considering both the pure Coulomb gauge and the gauge where in addition the remaining constant gauge field is restricted to the Cartan algebra. We evaluate the corresponding Faddeev-Popov determinants, resolve Gauss' law and derive the Hamiltonians, which differ in both gauges due to additional zero modes of the Faddeev-Popov kernel in the pure Coulomb gauge. By Gauss' law the zero modes of the Faddeev-Popov kernel constrain the physical wave functionals to zero colour charge states. We solve the Schroedinger equation in the pure Coulomb gauge and determine the vacuum wave functional. The gluon and ghost propagators and the static colour Coulomb potential are calculated in the first Gribov region as well as in the fundamental modular region, and Gribov copy effects are studied. We explicitly demonstrate that the Dyson-Schwinger equations do not specify the Gribov region while the propagators and vertices do depend on the ...
Hamiltonian Theory of the Fractional Quantum Hall Effect: Effect of Landau Level Mixing
Murthy, Ganpathy; Shankar, R.
2002-01-01
We derive an effective hamiltonian in the Lowest Landau Level (LLL) that incorporates the effects of Landau-level mixing to all higher Landau levels to leading order in the ratio of interaction energy to the cyclotron energy. We then transcribe the hamiltonian to the composite fermion basis using our hamiltonian approach and compute the effect of LL mixing on transport gaps.
Siminovitch, David; Untidt, Thomas; Nielsen, Niels Chr
2004-01-01
Our recent exact effective Hamiltonian theory (EEHT) for exact analysis of nuclear magnetic resonance (NMR) experiments relied on a novel entanglement of unitary exponential operators via finite expansion of the logarithmic mapping function. In the present study, we introduce simple alternant quotient expressions for the coefficients of the polynomial matrix expansion of these entangled operators. These expressions facilitate an extension of our previous closed solution to the Baker-Campbell-Hausdorff problem for SU(N) systems from Nfunction. The general applicability of these expressions is demonstrated by several examples with relevance for NMR spectroscopy. The specific form of the alternant quotients is also used to demonstrate the fundamentally important equivalence of Sylvester's theorem (also known as the spectral theorem) and the EEHT expansion.
Cohen, D; Kottos, T
2001-03-01
We study a classically chaotic system that is described by a Hamiltonian H(Q,P;x), where (Q,P) are the canonical coordinates of a particle in a two-dimensional well, and x is a parameter. By changing x we can deform the "shape" of the well. The quantum eigenstates of the system are /n(x)>. We analyze numerically how the parametric kernel P(n/m)=//(2) evolves as a function of delta(x)[triple bond](x-x(0)). This kernel, regarded as a function of n-m, characterizes the shape of the wave functions, and it also can be interpreted as the local density of states. The kernel P(n/m) has a well-defined classical limit, and the study addresses the issue of quantum-classical correspondence. Both the perturbative and the nonperturbative regimes are explored. The limitations of the random matrix theory approach are demonstrated.
Kinetic theory of free electron lasers
Hafizi, B. [Naval Research Lab., Washington, DC (United States); Roberson, C.W. [Office of Naval Research, Arlington, VA (United States)
1995-12-31
We have developed a relativistic kinetic theory of free electron lasers (FELs). The growth rate, efficiency, filling factor and radius of curvature of the radiation wave fronts are determined. We have used the theory to examine the effects of beam compression on growth rate. The theory has been extended to include self field effects on FEL operation. These effects are particularly important in compact, low voltage FELs. The surprising result is that the self field contribution to the beam quality is opposite to the emittance contribution. Hence self fields can improve beam quality, particularly in compact, low voltage FELs.
Mananga, Eugene Stephane
2013-01-01
This work presents the possibility of applying the Floquet-Magnus expansion and the Fer expansion approaches to the most useful interactions known in solid-state nuclear magnetic resonance using the magic-echo scheme. The results of the effective Hamiltonians of these theories and average Hamiltonian theory are presented.
Hamiltonian approach to GR. Pt. 1. Covariant theory of classical gravity
Cremaschini, Claudio [Silesian University in Opava, Faculty of Philosophy and Science, Institute of Physics and Research Center for Theoretical Physics and Astrophysics, Opava (Czech Republic); Tessarotto, Massimo [University of Trieste, Department of Mathematics and Geosciences, Trieste (Italy); Silesian University in Opava, Faculty of Philosophy and Science, Institute of Physics, Opava (Czech Republic)
2017-05-15
A challenging issue in General Relativity concerns the determination of the manifestly covariant continuum Hamiltonian structure underlying the Einstein field equations and the related formulation of the corresponding covariant Hamilton-Jacobi theory. The task is achieved by adopting a synchronous variational principle requiring distinction between the prescribed deterministic metric tensor g(r) ≡ {g_μ_ν(r)} solution of the Einstein field equations which determines the geometry of the background space-time and suitable variational fields x ≡ {g,π} obeying an appropriate set of continuum Hamilton equations, referred to here as GR-Hamilton equations. It is shown that a prerequisite for reaching such a goal is that of casting the same equations in evolutionary form by means of a Lagrangian parametrization for a suitably reduced canonical state. As a result, the corresponding Hamilton-Jacobi theory is established in manifestly covariant form. Physical implications of the theory are discussed. These include the investigation of the structural stability of the GR-Hamilton equations with respect to vacuum solutions of the Einstein equations, assuming that wave-like perturbations are governed by the canonical evolution equations. (orig.)
Kinetic theory of nonideal gases and nonideal plasmas
Klimontovich, Yu L
2013-01-01
Kinetic Theory of Nonideal Gases and Nonideal Plasmas presents the fundamental aspects of the kinetic theory of gases and plasmas. The book consists of three parts, which attempts to present some of the ideas, methods and applications in the study of the kinetic processes in nonideal gases and plasmas. The first part focuses on the classical kinetic theory of nonideal gases. The second part discusses the classical kinetic theory of fully ionized plasmas. The last part is devoted to the quantum kinetic theory of nonideal gases and plasmas. A concluding chapter is included, which presents a shor
Tabrizi, Shadan Ghassemi; Arbuznikov, Alexei V; Kaupp, Martin
2016-05-10
A general giant-spin Hamiltonian (GSH) describing an effective spin multiplet of an exchange-coupled metal cluster with dominant Heisenberg interactions was derived from a many-spin Hamiltonian (MSH) by treating anisotropic interactions at the third order of perturbation theory. Going beyond the existing second-order perturbation treatment allows irreducible tensor operators of rank six (or corresponding Stevens operator equivalents) in the GSH to be obtained. Such terms were found to be of crucial importance for the fitting of high-field EPR spectra of a number of single-molecule magnets (SMMs). Also, recent magnetization measurements on trigonal and tetragonal SMMs have found the inclusion of such high-rank axial and transverse terms to be necessary to account for experimental data in terms of giant-spin models. While mixing of spin multiplets by local zero-field splitting interactions was identified as the major origin of these contributions to the GSH, a direct and efficient microscopic explanation had been lacking. The third-order approach developed in this work is used to illustrate the mapping of an MSH onto a GSH for an S=6 trigonal Fe3 Cr complex that was recently investigated by high-field EPR spectroscopy. Comparisons between MSH and GSH consider the simulation of EPR data with both Hamiltonians, as well as locations of diabolical points (conical intersections) in magnetic-field space. The results question the ability of present high-field EPR techniques to determine high-rank zero-field splitting terms uniquely, and lead to a revision of the experimental GSH parameters of the Fe3 Cr SMM. Indeed, a bidirectional mapping between MSH and GSH effectively constrains the number of free parameters in the GSH. This notion may in the future facilitate spectral fitting for highly symmetric SMMs.
A simple theory of protein folding kinetics
Pande, Vijay S
2010-01-01
We present a simple model of protein folding dynamics that captures key qualitative elements recently seen in all-atom simulations. The goals of this theory are to serve as a simple formalism for gaining deeper insight into the physical properties seen in detailed simulations as well as to serve as a model to easily compare why these simulations suggest a different kinetic mechanism than previous simple models. Specifically, we find that non-native contacts play a key role in determining the mechanism, which can shift dramatically as the energetic strength of non-native interactions is changed. For protein-like non-native interactions, our model finds that the native state is a kinetic hub, connecting the strength of relevant interactions directly to the nature of folding kinetics.
Blumenfeld, R.
1994-07-01
The evolution of two dimensional interfaces in a Laplacian field is discussed. By mapping the growing region conformally onto the unit disk, the problem is converted to the dynamics of a many-body system. This problem is shown to be Hamiltonian. An extension of the many body approach to a continuous density is discussed. The Hamiltonian structure allows introduction of surface effects as an external field. These results are used to formulate a first-principles statistical theory for the morphology of the interface using statistical mechanics for the many-body system.
Quantization of the Hořava theory at the kinetic-conformal point
Bellorín, Jorge; Restuccia, Alvaro
2016-09-01
The Hořava theory depends on several coupling constants. The kinetic term of its Lagrangian depends on one dimensionless coupling constant λ . For the particular value λ =1 /3 the kinetic term becomes conformal invariant, although the full Lagrangian does not have this symmetry. For any value of λ the nonprojectable version of the theory has second-class constraints that play a central role in the process of quantization. Here we study the complete nonprojectable theory, including the Blas-Pujolàs-Sibiryakov interacting terms, at the kinetic-conformal point λ =1 /3 . The generic counting of degrees of freedom indicates that this theory propagates the same physical degrees of freedom of general relativity. We analyze this point rigorously, taking into account all the z =1 , 2, 3 terms that contribute to the action describing quadratic perturbations around the Minkowski spacetime. We show that the constraints of the theory and equations determining the Lagrange multipliers are strongly elliptic partial differential equations, an essential condition for a constrained phase-space structure in field theory. We show how their solutions lead to the two independent tensorial physical modes propagated by the theory. We also obtain the reduced Hamiltonian. These arguments strengthen the consistency of the theory. We find the restrictions on the space of coupling constants to ensure the positiveness of the reduced Hamiltonian. We obtain the propagator of the physical modes, showing that there are not ghosts and that the propagator effectively acquires the z =3 scaling for all physical degrees of freedom at the high-energy regime. By evaluating the superficial degree of divergence, taking into account the second-class constraints, we show that the theory is power-counting renormalizable. We analyze, in the path-integral formulation of the theory, the measure associated to the second-class constraints both in the canonical and the Lagrangian (foliation
Parent Hamiltonians for lattice Halperin states from free-boson conformal field theories
Anna Hackenbroich
2017-03-01
Full Text Available We introduce a family of many-body quantum states that describe interacting spin one-half hard-core particles with bosonic or fermionic statistics on arbitrary one- and two-dimensional lattices. The wave functions at lattice filling fraction ν=2/(2m+1 are derived from deformations of the Wess–Zumino–Witten model su(31 and are related to the (m+1,m+1,m Halperin fractional quantum Hall states. We derive long-range SU(2 invariant parent Hamiltonians for these states which in two dimensions are chiral t–J–V models with additional three-body interaction terms. In one dimension we obtain a generalisation to open chains of a periodic inverse-square t–J–V model proposed in [25]. We observe that the gapless low-energy spectrum of this model and its open-boundary generalisation can be described by rapidity sets with the same generalised Pauli exclusion principle. A two-component compactified free boson conformal field theory is identified as the low-energy effective theory for the periodic inverse-square t–J–V model.
Teramoto, Hiroshi; Kondo, Kenji; Izumiya, ShyÅ«ichi; Toda, Mikito; Komatsuzaki, Tamiki
2017-07-01
We classify two-by-two traceless Hamiltonians depending smoothly on a three-dimensional Bloch wavenumber and having a band crossing at the origin of the wavenumber space. Recently these Hamiltonians attract much interest among researchers in the condensed matter field since they are found to be effective Hamiltonians describing the band structure of the exotic materials such as Weyl semimetals. In this classification, we regard two such Hamiltonians as equivalent if there are appropriate special unitary transformation of degree 2 and diffeomorphism in the wavenumber space fixing the origin such that one of the Hamiltonians transforms to the other. Based on the equivalence relation, we obtain a complete list of classes up to codimension 7. For each Hamiltonian in the list, we calculate multiplicity and Chern number [D. J. Thouless et al., Phys. Rev. Lett. 49, 405 (1982); M. V. Berry, Proc. R. Soc. A 392, 45 (1983); and B. Simon, Phys. Rev. Lett. 51, 2167 (1983)], which are invariant under an arbitrary smooth deformation of the Hamiltonian. We also construct a universal unfolding for each Hamiltonian and demonstrate how they can be used for bifurcation analysis of band crossings.
Passivation controller design for turbo-generators based on generalised Hamiltonian system theory
Cao, M.; Shen, T.L.; Song, Y.H.
2002-01-01
A method of pre-feedback to formulate the generalised forced Hamiltonian system model for speed governor control systems is proposed. Furthermore, passivation controllers are designed based on the scheme of Hamiltonian structure for single machne infinite bus and multimachine power systems. In parti
Equivalent theories redefine Hamiltonian observables to exhibit change in general relativity
Pitts, J. Brian
2017-03-01
Change and local spatial variation are missing in canonical General Relativity’s observables as usually defined, an aspect of the problem of time. Definitions can be tested using equivalent formulations of a theory, non-gauge and gauge, because they must have equivalent observables and everything is observable in the non-gauge formulation. Taking an observable from the non-gauge formulation and finding the equivalent in the gauge formulation, one requires that the equivalent be an observable, thus constraining definitions. For massive photons, the de Broglie–Proca non-gauge formulation observable {{A}μ} is equivalent to the Stueckelberg–Utiyama gauge formulation quantity {{A}μ}+{{\\partial}μ}φ, which must therefore be an observable. To achieve that result, observables must have 0 Poisson bracket not with each first-class constraint, but with the Rosenfeld–Anderson–Bergmann–Castellani gauge generator G, a tuned sum of first-class constraints, in accord with the Pons–Salisbury–Sundermeyer definition of observables. The definition for external gauge symmetries can be tested using massive gravity, where one can install gauge freedom by parametrization with clock fields X A . The non-gauge observable {{g}μ ν} has the gauge equivalent {{X}A}{{,}μ}{{g}μ ν}{{X}B}{{,}ν}. The Poisson bracket of {{X}A}{{,}μ}{{g}μ ν}{{X}B}{{,}ν} with G turns out to be not 0 but a Lie derivative. This non-zero Poisson bracket refines and systematizes Kuchař’s proposal to relax the 0 Poisson bracket condition with the Hamiltonian constraint. Thus observables need covariance, not invariance, in relation to external gauge symmetries. The Lagrangian and Hamiltonian for massive gravity are those of General Relativity + Λ + 4 scalars, so the same definition of observables applies to General Relativity. Local fields such as {{g}μ ν} are observables. Thus observables change. Requiring equivalent observables for equivalent theories also recovers
The quantization of the Horava theory at the kinetic-conformal point
Bellorin, Jorge
2016-01-01
The kinetic-conformal point for the Horava theory is the point lambda = 1/3, where lambda is the independent dimensionless coupling arising in the kinetic term of the theory. At this point the kinetic term acquires conformal invariance although the full theory is not conformally invariant. For any value of lambda the nonprojectable version of the theory has second-class constraints, which play a central role in the process of quantization. Here we study the nonprojectable theory at the kinetic-conformal point. The generic counting of degrees of freedom indicates that this theory propagates the same physical degrees of freedom of general relativity. We analyze this point rigorously taking all the z=1,2,3 terms that contribute to the action of quadratic order in perturbations. We obtain an elliptic structure for all the constraints and equations for the Lagrange multipliers and show how their solutions lead to the two independent tensorial modes together with their reduced Hamiltonian. This strengthens the cons...
Worldline construction of a covariant chiral kinetic theory
Mueller, Niklas; Venugopalan, Raju
2017-07-01
We discuss a novel worldline framework for computations of the chiral magnetic effect (CME) in ultrarelativistic heavy-ion collisions. Starting from the fermion determinant in the QCD effective action, we show explicitly how its real part can be expressed as a supersymmetric worldline action of spinning, colored, Grassmannian particles in background fields. Restricting ourselves for simplicity to spinning particles, we demonstrate how their constrained Hamiltonian dynamics arises for both massless and massive particles. In a semiclassical limit, this gives rise to the covariant generalization of the Bargmann-Michel-Telegdi equation; the derivation of the corresponding Wong equations for colored particles is straightforward. In a previous paper [N. Mueller and R. Venugopalan, arXiv:1701.03331.], we outlined how Berry's phase arises in a nonrelativistic adiabatic limit for massive particles. We extend the discussion here to systems with a finite chemical potential. We discuss a path integral formulation of the relative phase in the fermion determinant that places it on the same footing as the real part. We construct the corresponding anomalous worldline axial-vector current and show in detail how the chiral anomaly appears. Our work provides a systematic framework for a relativistic kinetic theory of chiral fermions in the fluctuating topological backgrounds that generate the CME in a deconfined quark-gluon plasma. We outline some further applications of this framework in many-body systems.
Hamiltonian effective field theory study of the $\\mathbf{N^*(1440)}$ resonance in lattice QCD
Liu, Zhan-Wei; Leinweber, Derek B; Stokes, Finn M; Thomas, Anthony W; Wu, Jia-Jun
2016-01-01
We examine the phase shifts and inelasticities associated with the $N^*(1440)$ Roper resonance and connect these infinite-volume observables to the finite-volume spectrum of lattice QCD using Hamiltonian effective field theory. We explore three hypotheses for the structure of the Roper resonance. In the first scenario, the Roper is postulated to have a triquark-like bare or core component with a mass exceeding the resonance mass. This component mixes with attractive virtual meson-baryon contributions, including the $\\pi N$, $\\pi\\Delta$, and $\\sigma N$ channels, to reproduce the observed pole position. In the second hypothesis, the Roper resonance is dynamically generated purely from the meson-baryon channels. However, given the presence of a bare state associated with the ground state nucleon, we proceed to consider a third scenario incorporating the presence of this low-lying basis state. All three hypotheses are able to describe the scattering data well. However, the first hypothesis predicts a low-lying st...
Quantum kinetic theories in degenerate plasmas
Brodin, Gert; Ekman, Robin; Zamanian, Jens
2017-01-01
In this review we give an overview of the recent work on quantum kinetic theories of plasmas. We focus, in particular, on the case where the electrons are fully degenerate. For such systems, perturbation methods using the distribution function can be problematic. Instead we present a model that considers the dynamics of the Fermi surface. The advantage of this model is that, even though the value of the distribution function can be greatly perturbed outside the equilibrium Fermi surface, deformation of the Fermi surface is small up to very large amplitudes. Next, we investigate the short-scale dynamics for which the Wigner-Moyal equation replaces the Vlasov equation. In particular, we study wave-particle interaction, and deduce that new types of wave damping can occur due to the simultaneous absorption (or emission) of multiple wave quanta. Finally, we consider exchange effects within a quantum kinetic formalism to find a model that is more accurate than those using exchange potentials from density functional theory. We deduce the exchange corrections to the dispersion relations for Langmuir and ion-acoustic waves. In comparison to results based on exchange potentials deduced from density functional theory we find that the latter models are reasonably accurate for Langmuir waves, but rather inaccurate for ion acoustic waves.
Schrödinger spectra and the effective Hamiltonian of weak KAM theory on the flat torus
Zanelli, Lorenzo
2016-08-01
In this paper we investigate the link between the spectrum of some periodic Schrödinger type operators and the effective Hamiltonian of the weak KAM theory. We show that the extension of some local quasimodes is linked to the localization of the Schrödinger spectrum. Such a result provides additional information with respect to the well known Bohr-Sommerfeld quantization rules, here in a more general setting than the integrable or quasi-integrable ones.
Degroote, Matthias; Henderson, Thomas M.; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E.
2016-03-01
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wave function. In between, we interpolate using a single parameter. The effective Hamiltonian is non-Hermitian and this polynomial similarity transformation theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit, whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction strengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.
Kinetic theory of diffusion-limited nucleation
Philippe, T.; Bonvalet, M.; Blavette, D.
2016-05-01
We examine binary nucleation in the size and composition space {R,c} using the formalism of the multivariable theory [N. V. Alekseechkin, J. Chem. Phys. 124, 124512 (2006)]. We show that the variable c drops out of consideration for very large curvature of the new phase Gibbs energy with composition. Consequently nuclei around the critical size have the critical composition, which is derived from the condition of criticality for the canonical variables and is found not to depend on surface tension. In this case, nucleation kinetics can be investigated in the size space only. Using macroscopic kinetics, we determine the general expression for the condensation rate when growth is limited by bulk diffusion, which accounts for both diffusion and capillarity and exhibits a different dependence with the critical size, as compared with the interface-limited regime. This new expression of the condensation rate for bulk diffusion-limited nucleation is the counterpart of the classical interface-limited result. We then extend our analysis to multicomponent solutions.
Nonlinear theory of kinetic instabilities near threshold
Berk, H.L.; Pekker, M.S. [Univ. of Texas, Austin, TX (United States). Inst. for Fusion Studies; Breizman, B.N. [Texas Univ., Austin, TX (United States). Inst. for Fusion Studies]|[Budker Inst. of Nuclear Physics, Novosibirsk (Russian Federation)
1997-05-01
A new nonlinear equation has been derived and solved for the evolution of an unstable collective mode in a kinetic system close to the threshold of linear instability. The resonant particle response produces the dominant nonlinearity, which can be calculated iteratively in the near-threshold regime as long as the mode doe snot trap resonant particles. With sources and classical relaxation processes included, the theory describes both soft nonlinear regimes, where the mode saturation level is proportional to an increment above threshold, and explosive nonlinear regimes, where the mode grows to a level that is independent of the closeness to threshold. The explosive solutions exhibit mode frequency shifting. For modes that exist in the absence of energetic particles, the frequency shift is both upward and downward. For modes that require energetic particles for their existence, there is a preferred direction of the frequency shift. The frequency shift continues even after the mode traps resonant particles.
Vilasi, Gaetano
2001-01-01
This is both a textbook and a monograph. It is partially based on a two-semester course, held by the author for third-year students in physics and mathematics at the University of Salerno, on analytical mechanics, differential geometry, symplectic manifolds and integrable systems. As a textbook, it provides a systematic and self-consistent formulation of Hamiltonian dynamics both in a rigorous coordinate language and in the modern language of differential geometry. It also presents powerful mathematical methods of theoretical physics, especially in gauge theories and general relativity. As a m
Unconstrained Hamiltonian formulation of low energy SU(3) Yang-Mills quantum theory
Pavel, Hans-Peter
2012-01-01
An unconstrained Hamiltonian formulation of the SU(3) Yang-Mills quantum mechanics of spatially constant fields is given using the method of minimal embedding of SU(2) into SU(3) by Kihlberg and Marnelius. Using a canonical transformation of the gluon fields to a new set of adapted coordinates (a non-standard type polar decomposition), which Abelianizes the Non-Abelian Gauss law constraints to be implemented, the corresponding unconstrained Hamiltonian and total angular momentum are derived. This reduces the colored spin-1 gluons to unconstrained colorless spin-0, spin-1, spin-2 and spin-3 glueball fields. The obtained unconstrained Hamiltonian is then rewritten into a form, which separates the rotational from the scalar degrees of freedom. It is shown that the chromomagnetic potential has classical zero-energy valleys for two arbitrarily large classical glueball fields, which are the unconstrained analogs of the well-known "constant Abelian fields". On the quantum level, practically all glueball excitation e...
Kinematics of fluid particles on the sea surface. Part 1. Hamiltonian theory
Fedele, Francesco; Farazmand, Mohammad
2015-01-01
We derive the John-Sclavounos equations describing the motion of a fluid particle on the sea surface from first principles using Lagrangian and Hamiltonian formalisms applied to the motion of a frictionless particle constrained on an unsteady surface. The main result is that vorticity generated on a stress-free surface vanishes at a wave crest when the horizontal particle velocity equals the crest propagation speed, which is the kinematic criterion for wave breaking. If this holds for the largest crest, then the symplectic two-form associated with the Hamiltonian dynamics reduces instantaneously to that associated with the motion of a particle in free flight, as if the surface did not exist. Further, exploiting the conservation of the Hamiltonian function for steady surfaces and traveling waves we show that particle velocities remain bounded at all times, ruling out the possibility of the finite-time blowup of solutions.
Duplij, Steven
2013-01-01
A formulation of singular classical theories (determined by degenerate Lagrangians) without constraints is presented. A partial Hamiltonian formalism in the phase space having an initially arbitrary number of momenta (which can be smaller than the number of velocities) is proposed. The equations of motion become first-order differential equations, and they coincide with those of multi-time dynamics, if a certain condition is imposed. In a singular theory, this condition is fulfilled in the case of the coincidence of the number of generalized momenta with the rank of the Hessian matrix. The noncanonical generalized velocities satisfy a system of linear algebraic equations, which allows an appropriate classification of singular theories (gauge and nongauge). A new antisymmetric bracket (similar to the Poisson bracket) is introduced, which describes the time evolution of physical quantities in a singular theory. The origin of constraints is shown to be a consequence of the (unneeded in our formulation) extension...
Kinetic energy decomposition scheme based on information theory.
Imamura, Yutaka; Suzuki, Jun; Nakai, Hiromi
2013-12-15
We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios.
Stochastic chemical kinetics theory and (mostly) systems biological applications
Érdi, Péter; Lente, Gabor
2014-01-01
This volume reviews the theory and simulation methods of stochastic kinetics by integrating historical and recent perspectives, presents applications, mostly in the context of systems biology and also in combustion theory. In recent years, due to the development in experimental techniques, such as optical imaging, single cell analysis, and fluorescence spectroscopy, biochemical kinetic data inside single living cells have increasingly been available. The emergence of systems biology brought renaissance in the application of stochastic kinetic methods.
Generalized theory of diffusion based on kinetic theory
Schäfer, T.
2016-10-01
We propose to use spin hydrodynamics, a two-fluid model of spin propagation, as a generalization of the diffusion equation. We show that in the dense limit spin hydrodynamics reduces to Fick's law and the diffusion equation. In the opposite limit spin hydrodynamics is equivalent to a collisionless Boltzmann treatment of spin propagation. Spin hydrodynamics avoids unphysical effects that arise when the diffusion equation is used to describe to a strongly interacting gas with a dilute corona. We apply spin hydrodynamics to the problem of spin diffusion in a trapped atomic gas. We find that the observed spin relaxation rate in the high-temperature limit [Sommer et al., Nature (London) 472, 201 (2011), 10.1038/nature09989] is consistent with the diffusion constant predicted by kinetic theory.
A generalized Theory of Diffusion based on Kinetic Theory
Schaefer, Thomas
2016-01-01
We propose to use spin hydrodynamics, a two-fluid model of spin propagation, as a generalization of the diffusion equation. We show that in the dense limit spin hydrodynamics reduces to Fick's law and the diffusion equation. In the opposite limit spin hydrodynamics is equivalent to a collisionless Boltzmann treatment of spin propagation. Spin hydrodynamics avoids unphysical effects that arise when the diffusion equation is used to describe to a strongly interacting gas with a dilute corona. We apply spin hydrodynamics to the problem of spin diffusion in a trapped atomic gas. We find that the observed spin relaxation rate in the high temperature limit [Sommer et al., Nature 472, 201 (2011)] is consistent with the diffusion constant predicted by kinetic theory.
Maxwell's Optics Symplectic Hamiltonian
Kulyabov, D S; Sevastyanov, L A
2015-01-01
The Hamiltonian formalism is extremely elegant and convenient to mechanics problems. However, its application to the classical field theories is a difficult task. In fact, you can set one to one correspondence between the Lagrangian and Hamiltonian in the case of hyperregular Lagrangian. It is impossible to do the same in gauge-invariant field theories. In the case of irregular Lagrangian the Dirac Hamiltonian formalism with constraints is usually used, and this leads to a number of certain difficulties. The paper proposes a reformulation of the problem to the case of a field without sources. This allows to use a symplectic Hamiltonian formalism. The proposed formalism will be used by the authors in the future to justify the methods of vector bundles (Hamiltonian bundles) in transformation optics.
Study of lower hybrid wave propagation in ionized gas by Hamiltonian theory
Casolari, Andrea
2013-01-01
In order to find an approximate solution to the Vlasov-Maxwell equation system describing the lower hybrid wave propagation in magnetic confined plasmas, the use of the WKB method leads to the ray tracing equations. The Hamiltonian character of the ray tracing equations is investigated analytically and numerically in order to deduce the physical properties of the wave propagating without absorption in the confined plasma. The consequences of the Hamiltonian character of the equations on the travelling wave, in particular, on the evolution of the parallel wavenumber along the propagation path have been accounted and the chaotic diffusion of the timeaveraged parallel wave-number towards higher values has been evaluated. Numerical analysis by means of a Runge-Kutta based algorithm implemented in a ray tracing code supplies the analytical considerations. A numerical tool based on the symplectic integration of the ray trajectories has been developed.
Study of lower hybrid wave propagation in ionized gas by Hamiltonian theory
Casolari, A. [Università di Pisa, Pisa (Italy); Cardinali, A. [Associazione Euratom-ENEA sulla Fusione, C.P. 65 - I-00044 - Frascati, Rome (Italy)
2014-02-12
In order to find an approximate solution to the Vlasov-Maxwell equation system describing the lower hybrid wave propagation in magnetic confined plasmas, the use of the WKB method leads to the ray tracing equations. The Hamiltonian character of the ray tracing equations is investigated analytically and numerically in order to deduce the physical properties of the wave propagating without absorption in the confined plasma. The consequences of the Hamiltonian character of the equations on the travelling wave, in particular, on the evolution of the parallel wavenumber along the propagation path have been accounted and the chaotic diffusion of the timeaveraged parallel wave-number towards higher values has been evaluated. Numerical analysis by means of a Runge-Kutta based algorithm implemented in a ray tracing code supplies the analytical considerations. A numerical tool based on the symplectic integration of the ray trajectories has been developed.
Chong LI; Chungen LIU
2008-01-01
In this paper, the authors study the existence of nontrivial solutions for the Hamiltonian systems z(t) = J▽H(t, z(t)) with Lagrangian boundary conditions, where (H)(t,z) = 1/2((B)(t)z,z) + (H)(t,z), (B)(t) is a semipositive symmetric continuous matrix and (H) satisfies a superquadratic condition at infinity. We also obtain a result about the L-index.
Kinetic theory of fermions in curved spacetime
Fidler, Christian; Pitrou, Cyril
2017-06-01
We build a statistical description of fermions, taking into account the spin degree of freedom in addition to the momentum of particles, and we detail its use in the context of the kinetic theory of gases of fermions particles. We show that the one-particle distribution function needed to write a Liouville equation is a spinor valued operator. The degrees of freedom of this function are covariantly described by an intensity function and by a polarisation vector which are parallel transported by free streaming. Collisions are described on the microscopic level and lead to a Boltzmann equation for this operator. We apply our formalism to the case of weak interactions, which at low energies can be considered as a contact interaction between fermions, allowing us to discuss the structure of the collision term for a few typical weak-interaction mediated reactions. In particular we find for massive particles that a dipolar distribution of velocities in the interacting species is necessary to generate linear polarisation, as opposed to the case of photons for which linear polarisation is generated from the quadrupolar distribution of velocities.
The Einstein-Vlasov System/Kinetic Theory
Håkan Andréasson
2011-05-01
Full Text Available The main purpose of this article is to provide a guide to theorems on global properties of solutions to the Einstein-Vlasov system. This system couples Einstein’s equations to a kinetic matter model. Kinetic theory has been an important field of research during several decades in which the main focus has been on non-relativistic and special relativistic physics, i.e., to model the dynamics of neutral gases, plasmas, and Newtonian self-gravitating systems. In 1990, Rendall and Rein initiated a mathematical study of the Einstein-Vlasov system. Since then many theorems on global properties of solutions to this system have been established. This paper gives introductions to kinetic theory in non-curved spacetimes and then the Einstein–Vlasov system is introduced. We believe that a good understanding of kinetic theory in non-curved spacetimes is fundamental to a good comprehension of kinetic theory in general relativity.
Hamiltonian chaos and fractional dynamics
Zaslavsky, George M
2008-01-01
The dynamics of realistic Hamiltonian systems has unusual microscopic features that are direct consequences of its fractional space-time structure and its phase space topology. The book deals with the fractality of the chaotic dynamics and kinetics, and also includes material on non-ergodic and non-well-mixing Hamiltonian dynamics. The book does not follow the traditional scheme of most of today's literature on chaos. The intention of the author has been to put together some of the most complex and yet open problems on the general theory of chaotic systems. The importance of the discussed issues and an understanding of their origin should inspire students and researchers to touch upon some of the deepest aspects of nonlinear dynamics. The book considers the basic principles of the Hamiltonian theory of chaos and some applications including for example, the cooling of particles and signals, control and erasing of chaos, polynomial complexity, Maxwell's Demon, and others. It presents a new and realistic image ...
Levi, Michele
2014-01-01
The next-to-next-to-leading order spin1-spin2 potential for an inspiralling binary, that is essential for accuracy to fourth post-Newtonian order, if both components in the binary are spinning rapidly, has been recently derived independently via the ADM Hamiltonian and the Effective Field Theory approaches, using different gauges and variables. Here we show the complete physical equivalence of the two results, thereby we first prove the equivalence of the ADM Hamiltonian and the Effective Field Theory approaches at next-to-next-to-leading order with the inclusion of spins. The main difficulty in the spinning sectors, which also prescribes the manner in which the comparison of the two results is tackled here, is the existence of redundant unphysical spin degrees of freedom, associated with the spin gauge choice of a point within the extended spinning object for its representative worldline. After gauge fixing and eliminating the unphysical degrees of freedom of the spin and its conjugate at the level of the ac...
The initial value problem in Lagrangian drift kinetic theory
Burby, J. W.
2016-06-01
> Existing high-order variational drift kinetic theories contain unphysical rapidly varying modes that are not seen at low orders. These unphysical modes, which may be rapidly oscillating, damped or growing, are ushered in by a failure of conventional high-order drift kinetic theory to preserve the structure of its parent model's initial value problem. In short, the (infinite dimensional) system phase space is unphysically enlarged in conventional high-order variational drift kinetic theory. I present an alternative, `renormalized' variational approach to drift kinetic theory that manifestly respects the parent model's initial value problem. The basic philosophy underlying this alternate approach is that high-order drift kinetic theory ought to be derived by truncating the all-orders system phase-space Lagrangian instead of the usual `field particle' Lagrangian. For the sake of clarity, this story is told first through the lens of a finite-dimensional toy model of high-order variational drift kinetics; the analogous full-on drift kinetic story is discussed subsequently. The renormalized drift kinetic system, while variational and just as formally accurate as conventional formulations, does not support the troublesome rapidly varying modes.
Kinetic derivation of generalized phase space Chern-Simons theory
Hayata, Tomoya
2016-01-01
We study a kinetic theory in $2d$ phase space when all abelian Berry curvatures are nonzero. We derive the complete form of the Poisson brackets, and calculate transports induced by Berry curvatures. Then we construct the low-energy effective theory to reproduce the transports. Such an effective theory is given by the Chern-Simons theory in $1+2d$ dimensions. Some implications of the Chern-Simons theory are also discussed.
Running Couplings in Hamiltonians
Glazek, S D
2000-01-01
We describe key elements of the perturbative similarity renormalization group procedure for Hamiltonians using two, third-order examples: phi^3 interaction term in the Hamiltonian of scalar field theory in 6 dimensions and triple-gluon vertex counterterm in the Hamiltonian of QCD in 4 dimensions. These examples provide insight into asymptotic freedom in Hamiltonian approach to quantum field theory. The renormalization group procedure also suggests how one may obtain ultraviolet-finite effective Schrödinger equations that correspond to the asymptotically free theories, including transition from quark and gluon to hadronic degrees of freedom in case of strong interactions. The dynamics is invariant under boosts and allows simultaneous analysis of bound state structure in the rest and infinite momentum frames.
Chiou, Dah-Wei; Chen, Tsung-Wei
2016-11-01
We apply the method of direct perturbation theory for the Foldy-Wouthuysen (FW) transformation upon the Dirac-Pauli Hamiltonian subject to external electromagnetic fields. The exact FW transformations exist and agree with those obtained by Eriksen's method for two special cases. In the weak-field limit of static and homogeneous electromagnetic fields, by mathematical induction on the orders of 1 /c in the power series, we rigorously prove the long-held speculation: the FW transformed Dirac-Pauli Hamiltonian is in full agreement with the classical counterpart, which is the sum of the orbital Hamiltonian for the Lorentz force equation and the spin Hamiltonian for the Thomas-Bargmann-Michel-Telegdi equation.
Modeling in applied sciences a kinetic theory approach
Pulvirenti, Mario
2000-01-01
Modeling complex biological, chemical, and physical systems, in the context of spatially heterogeneous mediums, is a challenging task for scientists and engineers using traditional methods of analysis Modeling in Applied Sciences is a comprehensive survey of modeling large systems using kinetic equations, and in particular the Boltzmann equation and its generalizations An interdisciplinary group of leading authorities carefully develop the foundations of kinetic models and discuss the connections and interactions between model theories, qualitative and computational analysis and real-world applications This book provides a thoroughly accessible and lucid overview of the different aspects, models, computations, and methodology for the kinetic-theory modeling process Topics and Features * Integrated modeling perspective utilized in all chapters * Fluid dynamics of reacting gases * Self-contained introduction to kinetic models * Becker–Doring equations * Nonlinear kinetic models with chemical reactions * Kinet...
A Hamiltonian theory of adaptive resolution simulations of classical and quantum models of nuclei
Kreis, Karsten; Donadio, Davide; Kremer, Kurt; Potestio, Raffaello
2015-03-01
Quantum delocalization of atomic nuclei strongly affects the physical properties of low temperature systems, such as superfluid helium. However, also at room temperature nuclear quantum effects can play an important role for molecules composed by light atoms. An accurate modeling of these effects is possible making use of the Path Integral formulation of Quantum Mechanics. In simulations, this numerically expensive description can be restricted to a small region of space, while modeling the remaining atoms as classical particles. In this way the computational resources required can be significantly reduced. In the present talk we demonstrate the derivation of a Hamiltonian formulation for a bottom-up, theoretically solid coupling between a classical model and a Path Integral description of the same system. The coupling between the two models is established with the so-called Hamiltonian Adaptive Resolution Scheme, resulting in a fully adaptive setup in which molecules can freely diffuse across the classical and the Path Integral regions by smoothly switching their description on the fly. Finally, we show the validation of the approach by means of adaptive resolution simulations of low temperature parahydrogen. Graduate School Materials Science in Mainz, Staudinger Weg 9, 55128 Mainz, Germany.
Asplund, Erik; Klüner, Thorsten
2012-03-28
In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., ℏ = m(e) = e = a(0) = 1, have been used unless otherwise stated.
Kinetic theory the nature of gases and of heat
Brush, Stephen G
1965-01-01
Kinetic Theory, Volume I: The Nature of Gases and of Heat covers the developments in area of kinetic theory, statistical mechanics, and thermodynamics. This book is organized into two parts encompassing 11 chapters. The book starts with an overview of the history of atomism, the caloric theory, the conservation of energy, the virial theorem, and atomic magnitudes. The second part deals first with the delineation of observed phenomena of motions through the repulsion theory. This part also considers other forces of nature, including fire and heat, with emphasis on the nature of motion of these
BOOK REVIEW: Kinetic Theory of Granular Gases
Trizac, Emmanuel
2005-11-01
Granular gases are composed of macroscopic bodies kept in motion by an external energy source such as a violent shaking. The behaviour of such systems is quantitatively different from that of ordinary molecular gases: due to the size of the constituents, external fields have a stronger effect on the dynamics and, more importantly, the kinetic energy of the gas is no longer a conserved quantity. The key role of the inelasticity of collisions has been correctly appreciated for about fifteen years, and the ensuing consequences in terms of phase behaviour or transport properties studied in an increasing and now vast body of literature. The purpose of this book is to help the newcomer to the field in acquiring the essential theoretical tools together with some numerical techniques. As emphasized by the authors—who were among the pioneers in the domain— the content could be covered in a one semester course for advanced undergraduates, or it could be incorporated in a more general course dealing with the statistical mechanics of dissipative systems. The book is self-contained, clear, and avoids mathematical complications. In order to elucidate the main physical ideas, heuristic points of views are sometimes preferred to a more rigorous route that would lead to a longer discussion. The 28 chapters are short; they offer exercises and worked examples, solved at the end of the book. Each part is supplemented with a relevant foreword and a useful summary including take-home messages. The editorial work is of good quality, with very few typographical errors. In spite of the title, kinetic theory stricto sensu is not the crux of the matter covered. The authors discuss the consequences of the molecular chaos assumption both at the individual particle level and in terms of collective behaviour. The first part of the book addresses the mechanics of grain collisions. It is emphasized that considering the coefficient of restitution ɛ —a central quantity governing the
Effective potential kinetic theory for strongly coupled plasmas
Baalrud, Scott D.; Daligault, Jérôme
2016-11-01
The effective potential theory (EPT) is a recently proposed method for extending traditional plasma kinetic and transport theory into the strongly coupled regime. Validation from experiments and molecular dynamics simulations have shown it to be accurate up to the onset of liquid-like correlation parameters (corresponding to Γ ≃ 10-50 for the one-component plasma, depending on the process of interest). Here, this theory is briefly reviewed along with comparisons between the theory and molecular dynamics simulations for self-diffusivity and viscosity of the one-component plasma. A number of new results are also provided, including calculations of friction coefficients, energy exchange rates, stopping power, and mobility. The theory is also cast in the Landau and Fokker-Planck kinetic forms, which may prove useful for enabling efficient kinetic computations.
Kinetic mean field theories: Results of energy constraint in maximizing entropy
Stell, G.; Karkheck, J.; Beijeren, H. van
1983-01-01
Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Statistical theories of liquid structure - Kinetic and transport theory of fluids; physical properties of gases Kinetic and transport theory
Relativistic kinetic theory with applications in astrophysics and cosmology
Vereshchagin, Gregory V
2017-01-01
Relativistic kinetic theory has widespread application in astrophysics and cosmology. The interest has grown in recent years as experimentalists are now able to make reliable measurements on physical systems where relativistic effects are no longer negligible. This ambitious monograph is divided into three parts. It presents the basic ideas and concepts of this theory, equations and methods, including derivation of kinetic equations from the relativistic BBGKY hierarchy and discussion of the relation between kinetic and hydrodynamic levels of description. The second part introduces elements of computational physics with special emphasis on numerical integration of Boltzmann equations and related approaches, as well as multi-component hydrodynamics. The third part presents an overview of applications ranging from covariant theory of plasma response, thermalization of relativistic plasma, comptonization in static and moving media to kinetics of self-gravitating systems, cosmological structure formation and neut...
[The kinetic theory of the aging of living systems].
Viktorov, A A; Kholodnov, V A
2013-01-01
Kinetic theory of aging of living systems is proposed. Theory is based on the concept of continuous adaptation of biological system (BS) from its birth to changing conditions of environment (ENV). Adaptation rate as rate of risk of destructions accumulation in BS is studied as competition between two simultaneous processes: BS destruction and recombination of damages defined by kinetics of autocatalytic chemical reactions. Kinetic theory assumes critical phenomenon: failure of adaptation when intensity of ENV impact becomes higher some critical level. Choice of parameters of kinetic mathematical model and accounting dependence of ENV impact intensity on time allows describing the following results observed in medical practice: child mortality, depletion of adaptive reserves, slowing the rate of aging of long-living persons, damped harmonic oscillations of biological response at pulse toxic intervention and to estimate risks of disease and death.
Sun, Hosung; Freed, Karl F.
1984-01-01
The exact ab initio effective valence shell Hamiltonian, which is mimicked by semiempirical theories of valence, is calculated for CH at 11 bond lengths using quasidegenerate many-body perturbation theory to incorporate extensive correlation contributions. Least squares fits of the bond length dependence of the calculated CH matrix elements provide simple formulas which are compared with the intuitive forms introduced into semiempirical theories. Some of the semiempirical formulas, e.g., one-center, one-electron integrals and two-center, two-electron integrals, are in good agreement with our correlated ab initio calculations, while others display substantial departures. For example, the bond length dependence of one-center, two-electron integrals, which are assumed to be independent of bond length in semiempirical theories, is substantial but physically understandable. Corrections are found to the assumed proportionality of resonance and overlap integrals. The bond length dependence of nonclassical three-electron integrals is presented along with the hybrid and exchange integrals that are ignored in zero differential overlap methods.
Duplij, Steven
2015-09-01
A formulation of singular classical theories (determined by degenerate Lagrangians) without constraints is presented. A partial Hamiltonian formalism in the phase space having an initially arbitrary number of momenta (which can be smaller than the number of velocities) is proposed. The equations of motion become first-order differential equations, and they coincide with those of multi-time dynamics, if a certain condition is imposed. In a singular theory, this condition is fulfilled in the case of the coincidence of the number of generalized momenta with the rank of the Hessian matrix. The noncanonical generalized velocities satisfy a system of linear algebraic equations, which allows an appropriate classification of singular theories (gauge and nongauge). A new antisymmetric bracket (similar to the Poisson bracket) is introduced, which describes the time evolution of physical quantities in a singular theory. The origin of constraints is shown to be a consequence of the (unneeded in our formulation) extension of the phase space, when the new bracket transforms into the Dirac bracket. Quantization is briefly discussed.
Evangelista, Francesco A.; Gauss, Jürgen
2012-06-01
We consider the recursive single commutator (RSC) approximation of the Baker-Campbell-Hausdorff expansion introduced by Yanai and Chan [T. Yanai, G.K.-L. Chan, J. Chem. Phys. 124 (2006) 194106] and apply it in order to approximate the similarity transformation of the Hamiltonian in both traditional and unitary coupled cluster theory. The equilibrium bond distance, harmonic vibrational frequency, and anharmonic constant of H2, HF, N2, CuH, and Cu2 were computed using the coupled cluster approach with single and double excitations (CCSD) and CCSD with the RSC approximation of the similarity-transformed Hamiltonian (CCSD-RSC). Our results demonstrate that the RSC approximation introduces substantial errors in the estimates of molecular properties. The leading pejorative effects of the RSC approximation can be traced back to the imbalanced description of diagrams arising from the term {1}/{2}[H^,T,T]. Following this analysis we consider a modified RSC scheme correct to fourth-order in the energy, which is found to reproduce CCSD results more closely. The RSC scheme is also applied in conjunction with the state-specific multireference coupled cluster approach of Mukherjee and co-workers [U.S. Mahapatra, B. Datta, D. Mukherjee, J. Chem. Phys. 110 (1999) 6171] to compute the potential energy curve of the BeH2 model, the vibrational frequencies of ozone, and the singlet-triplet splitting of p-benzyne. These examples show that the deterioration of the results caused by the RSC scheme is analogous to the one observed in the single-reference case. Implications for the formulation of approximate internally contracted multireference theories are discussed.
Hydrodynamization and transient modes of expanding plasma in kinetic theory
Heller, Michal P; Spalinski, Michal
2016-01-01
We study the transition to hydrodynamics in a weakly-coupled model of quark-gluon plasma given by kinetic theory in the relaxation time approximation. Our studies uncover qualitative similarities to the results on hydrodynamization in strongly coupled gauge theories. In particular, we demonstrate that the gradient expansion in this model has vanishing radius of convergence. The asymptotic character of the hydrodynamic gradient expansion is crucial for the recently discovered applicability of hydrodynamics at large gradients. Furthermore, the analysis of the resurgent properties of the series provides, quite remarkably, indication for the existence of a novel transient, damped oscillatory mode of expanding plasmas in kinetic theory.
Modified Enskog Kinetic Theory for Strongly Coupled Plasmas
Baalrud, Scott D
2015-01-01
Concepts underlying the Enskog kinetic theory of hard-spheres are applied to include short-range correlation effects in a model for transport coefficients of strongly coupled plasmas. The approach is based on an extension of the effective potential transport theory [S.~D.~Baalrud and J.~Daligault, Phys.~Rev.~Lett.~{\\bf 110}, 235001 (2013)] to include an exclusion radius surrounding individual charged particles that is associated with Coulomb repulsion. This is obtained by analogy with the finite size of hard spheres in Enskog's theory. Predictions for the self-diffusion and shear viscosity coefficients of the one-component plasma are tested against molecular dynamics simulations. The theory is found to accurately capture the kinetic contributions to the transport coefficients, but not the potential contributions that arise at very strong coupling ($\\Gamma \\gtrsim 30$). Considerations related to a first-principles generalization of Enskog's kinetic equation to continuous potentials are also discussed.
Modified Enskog kinetic theory for strongly coupled plasmas.
Baalrud, Scott D; Daligault, Jérôme
2015-06-01
Concepts underlying the Enskog kinetic theory of hard-spheres are applied to include short-range correlation effects in a model for transport coefficients of strongly coupled plasmas. The approach is based on an extension of the effective potential transport theory [S. D. Baalrud and J. Daligault, Phys. Rev. Lett. 110, 235001 (2013)] to include an exclusion radius surrounding individual charged particles that is associated with Coulomb repulsion. This is obtained by analogy with the finite size of hard spheres in Enskog's theory. Predictions for the self-diffusion and shear viscosity coefficients of the one-component plasma are tested against molecular dynamics simulations. The theory is found to accurately capture the kinetic contributions to the transport coefficients, but not the potential contributions that arise at very strong coupling (Γ≳30). Considerations related to a first-principles generalization of Enskog's kinetic equation to continuous potentials are also discussed.
The initial value problem in Lagrangian drift kinetic theory
Burby, J W
2015-01-01
Existing high-order variational drift kinetic theories contain unphysical rapidly varying modes that are not seen at low-orders. These unphysical modes, which may be rapidly oscillating, damped, or growing, are ushered in by a failure of conventional high-order drift kinetic theory to preserve the structure of its parent model's initial value problem (Vlasov-Poisson for electrostatics, Vlasov-Darwin or Vlasov-Maxwell for electromagnetics.) In short, the system phase space is unphysically enlarged in conventional high-order variational drift kinetic theory. I present an alternative, "renormalized" variational approach to drift kinetic theory that manifestly respects the parent model's initial value problem. The basic philosophy underlying this alternate approach is that high-order drift kinetic theory ought to be derived by truncating the all-orders system phase space Lagrangian instead of the usual "field+particle" Lagrangian. For the sake of clarity, this story is told first through the lens of a finite-dime...
Snow avalanche friction relation based on extended kinetic theory
Rauter, Matthias; Fischer, Jan-Thomas; Fellin, Wolfgang; Kofler, Andreas
2016-11-01
Rheological models for granular materials play an important role in the numerical simulation of dry dense snow avalanches. This article describes the application of a physically based model from the field of kinetic theory to snow avalanche simulations. The fundamental structure of the so-called extended kinetic theory is outlined and the decisive model behavior for avalanches is identified. A simplified relation, covering the basic features of the extended kinetic theory, is developed and implemented into an operational avalanche simulation software. To test the obtained friction relation, simulation results are compared to velocity and runout observations of avalanches, recorded from different field tests. As reference we utilize a classic phenomenological friction relation, which is commonly applied for hazard estimation. The quantitative comparison is based on the combination of normalized residuals of different observation variables in order to take into account the quality of the simulations in various regards. It is demonstrated that the extended kinetic theory provides a physically based explanation for the structure of phenomenological friction relations. The friction relation derived with the help of the extended kinetic theory shows advantages to the classic phenomenological friction, in particular when different events and various observation variables are investigated.
The Lagrangian and Hamiltonian Aspects of the Electrodynamic Vacuum-Field Theory Models
Bogolubov, Nikolai N; Blackmore, Denis; Prykarpatsky, Yarema A
2012-01-01
We review the modern classical electrodynamics problems and present the related main fundamental principles characterizing the electrodynamical vacuumfield structure. We analyze the models of the vacuumfield medium and charged point particle dynamics using the developed field theory concepts. There is also described a new approach to the classical Maxwell theory based on the derived and newly interpreted basic equations making use of the vacuum field theory approach. In particular, there are obtained the main classical special relativity theory relations and their new explanations. The well known Feynman approach to Maxwell electromagnetic equations and the Lorentz type force derivation is also discussed in detail. A related charged point particle dynamics and a hadronic string model analysis is also presented. We also revisited and reanalyzed the classical Lorentz force expression in arbitrary non-inertial reference frames and present some new interpretations of the relations between special relativity theor...
Kinetic theory for systems of self-propelled particles with metric-free interactions.
Chou, Yen-Liang; Wolfe, Rylan; Ihle, Thomas
2012-08-01
A model of self-driven particles similar to the Vicsek model [Phys. Rev. Lett. 75, 1226 (1995)] but with metric-free interactions is studied by means of a novel Enskog-type kinetic theory. In this model, N particles of constant speed v(0) try to align their travel directions with the average direction of a fixed number of closest neighbors. At strong alignment a global flocking state forms. The alignment is defined by a stochastic rule, not by a Hamiltonian. The corresponding interactions are of genuine multibody nature. The theory is based on a Master equation in 3N-dimensional phase space, which is made tractable by means of the molecular chaos approximation. The phase diagram for the transition to collective motion is calculated and compared to direct numerical simulations. A linear stability analysis of a homogeneous ordered state is performed using the kinetic but not the hydrodynamic equations in order to achieve high accuracy. In contrast to the regular metric Vicsek-model no instabilities occur. This confirms previous direct simulations that, for Vicsek-like models with metric-free interactions, there is no formation of density bands and that the flocking transition is continuous.
Generalized fluid theory including non-Maxwellian kinetic effects
Izacard, Olivier
2016-01-01
The results obtained by the plasma physics community for the validation and the prediction of turbulence and transport in magnetized plasma come mainly from the use of very CPU-consuming particle-in-cell or (gyro)kinetic codes which naturally include non-Maxwellian kinetic effects. To date, fluid codes are not considered to be relevant for the description of these kinetic effects. Here, after revisiting the limitations of the current fluid theory developed in the 19th century, we generalize t...
On the theory of time dilation in chemical kinetics
Baig, Mirza Wasif
2012-01-01
The rates of chemical reactions are not absolute but their magnitude depends upon the relative speeds of the moving observers. This has been proved by unifying theories of chemical kinetics, which are transition state theory, collision theory and Marcus theory, with the special theory of relativity. Lorentz transformations of Boltzmann constant and energy spacing between permitted quantum levels of molecules are quantum mechanically proved to be Lorentz variant. The relativistic statistical thermodynamics has been developed to explain quasiequilibrium existing between reactants and activated complex. The newly formulated Lorentz transformation of the rate constant from Arrhenius Equation, of the collision frequency and of the Eyring and Marcus equations renders the rate law also Lorentz variant. For a moving observer moving at fractions of the speed of light along the reaction coordinate the transition state possess less kinetic energy to sweep translation over it. This results in the slower transformation of...
Elias-Miro, Joan; Vitale, Lorenzo G.
Hamiltonian Truncation (a.k.a. Truncated Spectrum Approach) is an efficient numerical technique to solve strongly coupled QFTs in d=2 spacetime dimensions. Further theoretical developments are needed to increase its accuracy and the range of applicability. With this goal in mind, here we present a new variant of Hamiltonian Truncation which exhibits smaller dependence on the UV cutoff than other existing implementations, and yields more accurate spectra. The key idea for achieving this consists in integrating out exactly a certain class of high energy states, which corresponds to performing renormalization at the cubic order in the interaction strength. We test the new method on the strongly coupled two-dimensional quartic scalar theory. Our work will also be useful for the future goal of extending Hamiltonian Truncation to higher dimensions d >= 3.
Nakano, Masahiko; Seino, Junji; Nakai, Hiromi
2017-05-01
We have derived and implemented a universal formulation of the second-order generalized Møller-Plesset perturbation theory (GMP2) for spin-dependent (SD) two-component relativistic many-electron Hamiltonians, such as the infinite-order Douglas-Kroll-Hess Hamiltonian for many-electron systems, which is denoted as IODKH/IODKH. Numerical assessments for He- and Ne-like atoms and 16 diatomic molecules show that the MP2 correlation energies with IODKH/IODKH agree well with those calculated with the four-component Dirac-Coulomb (DC) Hamiltonian, indicating a systematic improvement on the inclusion of relativistic two-electron terms. The present MP2 scheme for IODKH/IODKH is demonstrated to be computationally more efficient than that for DC.
Kinetic theory of exciton-exciton annihilation.
May, Volkhard
2014-02-07
Weakly excited states of dye aggregates and supramolecular complexes can be characterized by single or two exciton states. Stronger excitation results in the presence of multiple excited molecules, and complex processes of internal energy transfer dynamics take place. The direct consideration of all excited states is limited to systems with a few molecules only. Therefore, an approach is used based on transition operators among the molecular states of interest and resulting in a dynamic theory for excitation energy transfer in strongly excited molecular systems. As a first application of this theory a detailed description of exciton-exciton annihilation is given. The obtained novel nonlinear theory is related to the standard description. Possible further approximation schemes in the offered theoretical framework are discussed.
Rychkov, Slava; Vitale, Lorenzo G.
2016-03-01
The Fock-space Hamiltonian truncation method is developed further, paying particular attention to the treatment of the scalar field zero mode. This is applied to the two-dimensional ϕ4 theory in the phase where the Z2 -symmetry is spontaneously broken, complementing our earlier study of the Z2 -invariant phase and of the critical point. We also check numerically the weak/strong duality of this theory discussed long ago by Chang.
The Einstein-Vlasov System/Kinetic Theory
Andréasson Håkan
2005-01-01
Full Text Available The main purpose of this article is to provide a guide to theorems on global properties of solutions to the Einstein-Vlasov system. This system couples Einsteins equations to a kinetic matter model. Kinetic theory has been an important field of research during several decades in which the main focus has been on nonrelativistic and special relativistic physics, i.e. to model the dynamics of neutral gases, plasmas, and Newtonian self-gravitating systems. In 1990, Rendall and Rein initiated a mathematical study of the Einstein-Vlasov system. Since then many theorems on global properties of solutions to this system have been established. The Vlasov equation describes matter phenomenologically, and it should be stressed that most of the theorems presented in this article are not presently known for other such matter models (i.e. fluid models. This paper gives introductions to kinetic theory in non-curved spacetimes and then the Einstein-Vlasov system is introduced. We believe that a good understanding of kinetic theory in non-curved spacetimes is fundamental to good comprehension of kinetic theory in general relativity.
WKB approximation and tunneling in theories with noncanonical kinetic terms
González, Mariana Carrillo; Masoumi, Ali; Solomon, Adam R.; Trodden, Mark
2017-09-01
Tunneling is a fascinating aspect of quantum mechanics that renders the local minima of a potential meta-stable, with important consequences for particle physics, for the early hot stage of the universe, and more speculatively, for the behavior of the putative multiverse. While this phenomenon has been studied extensively for systems which have canonical kinetic terms, many theories of fundamental physics contain fields with noncanonical kinetic structures. It is therefore desirable to have a detailed framework for calculating tunneling rates and initial states after tunneling for these theories. In this work we present such a rigorous formulation and illustrate its use by applying it to a number of examples.
Eu, Byung Chan
2016-01-01
This book presents the fundamentals of irreversible thermodynamics for nonlinear transport processes in gases and liquids, as well as for generalized hydrodynamics extending the classical hydrodynamics of Navier, Stokes, Fourier, and Fick. Together with its companion volume on relativistic theories, it provides a comprehensive picture of the kinetic theory formulated from the viewpoint of nonequilibrium ensembles in both nonrelativistic and, in Vol. 2, relativistic contexts. Theories of macroscopic irreversible processes must strictly conform to the thermodynamic laws at every step and in all approximations that enter their derivation from the mechanical principles. Upholding this as the inviolable tenet, the author develops theories of irreversible transport processes in fluids (gases or liquids) on the basis of irreversible kinetic equations satisfying the H theorem. They apply regardless of whether the processes are near to or far removed from equilibrium, or whether they are linear or nonlinear with respe...
Quantitative study of kinetic ballooning mode theory in simple geometry
Aleynikova, Ksenia; Zocco, Alessandro
2017-09-01
The theory of kinetic ballooning modes (KBMs) in a magnetically confined toroidal plasma is studied analytically and numerically by means of gyrokinetic simulations. A physics-based ordering for β (the ratio of kinetic to magnetic plasma pressure) with small asymptotic parameters is found. This allows us to derive several simplified limits of previously known theories. We introduce a variational approach which provides explicit dispersion relations in terms of integrals of quadratic forms constructed from numerical eigenfunctions. It is found that, for large pressure gradients, the growth rate and frequencies computed by gyrokinetic codes show excellent agreement with those evaluated by using a diamagnetic modification of ideal magnetohydrodynamic if geometric drifts are kept consistent with the equilibrium pressure gradient. For moderate pressure gradients, a new finite-β formulation of the KBM theory is proposed. Also in this case, a good agreement between numerical simulations and analytical theory is found.
Hamiltonian finite-temperature quantum field theory from its vacuum on partially compactified space
Reinhardt, Hugo
2016-01-01
The partition function of a relativistic invariant quantum field theory is expressed by its vacuum energy calculated on a spatial manifold with one dimension compactified to a 1-sphere $S^1 (\\beta)$, whose circumference $\\beta$ represents the inverse temperature. Explicit expressions for the usual energy density and pressure in terms of the energy density on the partially compactified spatial manifold $\\mathbb{R}^2 \\times S^1 (\\beta)$ are derived. To make the resulting expressions mathematically well-defined a Poisson resummation of the Matsubara sums as well as an analytic continuation in the chemical potential are required. The new approach to finite-temperature quantum field theories is advantageous in a Hamilton formulation since it does not require the usual thermal averages with the density operator. Instead, the whole finite-temperature behaviour is encoded in the vacuum wave functional on the spatial manifold $\\mathbb{R}^2 \\times S^1 (\\beta)$. We illustrate this approach by calculating the pressure of...
Building a Hydrodynamics Code with Kinetic Theory
Sagert, Irina; Colbry, Dirk; Pickett, Rodney; Strother, Terrance
2013-01-01
We report on the development of a test-particle based kinetic Monte Carlo code for large systems and its application to simulate matter in the continuum regime. Our code combines advantages of the Direct Simulation Monte Carlo and the Point-of-Closest-Approach methods to solve the collision integral of the Boltzmann equation. With that, we achieve a high spatial accuracy in simulations while maintaining computational feasibility when applying a large number of test-particles. The hybrid setup of our approach allows us to study systems which move in and out of the hydrodynamic regime, with low and high particle densities. To demonstrate our code's ability to reproduce hydrodynamic behavior we perform shock wave simulations and focus here on the Sedov blast wave test. The blast wave problem describes the evolution of a spherical expanding shock front and is an important verification problem for codes which are applied in astrophysical simulation, especially for approaches which aim to study core-collapse supern...
Reta, Daniel; Moreira, Ibério de P R; Illas, Francesc
2016-07-12
In the most general case of three electrons in three symmetry unrelated centers with Ŝ1 = Ŝ2 = Ŝ3 = 1/2 localized magnetic moments, the low energy spectrum consists of one quartet (Q) and two doublet (D1, D2) pure spin states. The energy splitting between these spin states can be described with the well-known Heisenberg-Dirac-Van Vleck (HDVV) model spin Hamiltonian, and their corresponding energy expressions are expressed in terms of the three different two-body magnetic coupling constants J12, J23, and J13. However, the values of all three magnetic coupling constants cannot be extracted using the calculated energy of the three spin-adapted states since only two linearly independent energy differences between pure spin states exist. This problem has been recently investigated by Reta et al. (J. Chem. Theory Comput. 2015, 11, 3650), resulting in an alternative proposal to the original Noodleman's broken symmetry mapping approach. In the present work, this proposal is validated by means of ab initio effective Hamiltonian theory, which allows a direct extraction of all three J values from the one-to-one correspondence between the matrix elements of both effective and HDVV Hamiltonian. The effective Hamiltonian matrix representation has been constructed from configuration interaction wave functions for the three spin states obtained for two model systems showing a different degree of delocalization of the unpaired electrons. These encompass a trinuclear Cu(II) complex and a π-conjugated purely organic triradical.
Automated Transition State Theory Calculations for High-Throughput Kinetics.
Bhoorasingh, Pierre L; Slakman, Belinda L; Seyedzadeh Khanshan, Fariba; Cain, Jason Y; West, Richard Henry
2017-08-18
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.
Analyzing Students’ Level of Understanding on Kinetic Theory of Gases
Nurhuda, T.; Rusdiana, D.; Setiawan, W.
2017-02-01
The purpose of this research is to analysis students’ level of understanding on gas kinetic theory. The method used is descriptive analytic with 32 students at the 11th grade of one high school in Bandung city as a sample. The sample was taken using random sampling technique. Data collection tool used is an essay test with 23 questions. The instrument was used to identify students’ level of understanding and was judged by four expert judges before it was employed, from 27 questions become to 23 questions, for data collection. Questions used are the conceptual understanding including the competence to explain, extrapolate, translate and interpret. Kinetic theory of gases section that was tested includes ideal gas law, kinetic molecular theory and equipartition of energy. The result shows from 0-4 level of understanding, 19% of the students have partial understanding on the 3th level and 81% of them have partial understanding with a specific misconception on 2th level. For the future research, it is suggested to overcome these conceptual understanding with an Interactive Lecture Demonstrations teaching model and coupled with some teaching materials based on multi-visualization because kinetic theory of gases is a microscopic concept.
Kinetic theory and turbulent discontinuities. [shock tube flow
Johnson, J. A., III; I, L.; Li, Y.; Ramaian, R.; Santigo, J. P.
1981-01-01
Shock tube discontinuities were used to test and extend a kinetic theory of turbulence. In shock wave and contact surface fluctuations, coherent phenomena were found which provide new support for the microscopic nonempirical approach to turbulent systems, especially those with boundary layer-like instabilities.
Linear kinetic theory and particle transport in stochastic mixtures
Pomraning, G.C. [Univ. of California, Los Angeles, CA (United States)
1995-12-31
We consider the formulation of linear transport and kinetic theory describing energy and particle flow in a random mixture of two or more immiscible materials. Following an introduction, we summarize early and fundamental work in this area, and we conclude with a brief discussion of recent results.
Hamiltonian of Green—Schwarz IIB Superstring Theory in AdS3 × S3 Background
KE San-Min; WANG Chun; WANG Zhan-Yun; JIANG Ke-Xia; SHI Kang-Jie
2011-01-01
We parameterize the Green-Schwarz IIB superstring in the AdS3 × S3 background under the light cone gauge by the method of Metsaev and Tseytlin in AdS3 and by the method of Rahmfeld and Rajaraman in S3.After some calculation,we obtain the corresponding Maurer-Cartan 1-forms and the action.Then we fix two bosonic variables x+ =τ and y5 ＝ σ,perform the partial Legendre transformation of the remaining bosonic variables,and find a Lagrangian that is linear in velocity after eliminating the metric of the world sheet.We also give the Hamiltonian and prove that the system is local and the Poisson bracket of the theory can be well defined.Using these results,one can further study the properties of solution space,solution transformation and the structure of theflat current algebra of the superstring in the AdS3 × S3 background.
Helmich-Paris, Benjamin; Repisky, Michal; Visscher, Lucas
2016-07-07
We present a formulation of Laplace-transformed atomic orbital-based second-order Møller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.
Helmich-Paris, Benjamin; Visscher, Lucas
2016-01-01
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy con- tributions, which show the same long-range decay with the inter-electronic / atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the pro...
Comment on "Dimension of the Moduli Space and Hamiltonian Analysis of BF Field Theories"
Mondragon, Mauricio
2012-01-01
The purpose of this Comment is to point out that the results presented in the appendix of M. Mondragon and M. Montesinos, J. Math. Phys. 47, 022301 (2006) provides a generic method so as to deal with cases as those of Section 6 of R. Cartas-Fuentevilla, A. Escalante-Hern\\'andez, and J. Berra-Montiel, Int. J. Mod. Phys. A 26, 3013 (2011). The results already reported are: the canonical analysis, the transformations generated by the constraints, and the analysis of the reducibility of the constraints for SO(3,1) and SO(4) four-dimensional BF theory coupled or not to a cosmological constant. But such results are generic and hold actually for any Lie algebra having a non-degenerate inner product invariant under the action of the gauge group.
Hamiltonian-based impurity solver for nonequilibrium dynamical mean-field theory
Gramsch, Christian; Balzer, Karsten; Eckstein, Martin; Kollar, Marcus
2013-12-01
We derive an exact mapping from the action of nonequilibrium dynamical mean-field theory (DMFT) to a single-impurity Anderson model (SIAM) with time-dependent parameters, which can be solved numerically by exact diagonalization. The representability of the nonequilibrium DMFT action by a SIAM is established as a rather general property of nonequilibrium Green functions. We also obtain the nonequilibrium DMFT equations using the cavity method alone. We show how to numerically obtain the SIAM parameters using Cholesky or eigenvector matrix decompositions. As an application, we use a Krylov-based time propagation method to investigate the Hubbard model in which the hopping is switched on, starting from the atomic limit. Possible future developments are discussed.
Quantum Kinetic Theory and Applications Electrons, Photons, Phonons
Vasko, Fedir T
2006-01-01
This lecture-style monograph is addressed to several categories of readers. First, it will be useful for graduate students studying theory. Second, the topics covered should be interesting for postgraduate students of various specializations. Third, the researchers who want to understand the background of modern theoretical issues in more detail can find a number of useful results here. The phenomena covered involve kinetics of electron, phonon, and photon systems in solids. The dynamical properties and interactions of electrons, phonons, and photons are briefly described in Chapter 1. Further, in Chapters 2-8, the authors present the main theoretical methods: linear response theory, various kinetic equations for the quasiparticles under consideration, and diagram technique. The presentation of the key approaches is always accompanied by solutions of concrete problems to illustrate ways to apply the theory. The remaining chapters are devoted to various manifestations of quantum transport in solids. The choice...
Consistent chiral kinetic theory in Weyl materials: chiral magnetic plasmons
Gorbar, E V; Shovkovy, I A; Sukhachov, P O
2016-01-01
We argue that the correct definition of the electric current in the chiral kinetic theory for Weyl materials should include the Chern--Simons contribution that makes the theory consistent with the local conservation of the electric charge in electromagnetic and strain-induced pseudoelectromagnetic fields. By making use of such a kinetic theory, we study the plasma frequencies of collective modes in Weyl materials in constant magnetic and pseudomagnetic fields taking into account the effects of dynamical electromagnetism. We show that the collective modes are chiral plasmons. While the plasma frequency of the longitudinal collective mode coincides with the Langmuir one, this mode is unusual because it is characterized not only by oscillations of the electric current density, but also oscillations of the chiral current density. The latter are triggered by a dynamical version of the chiral electric separation effect. We also find that the plasma frequencies of the transverse modes split up in a magnetic field. T...
Kinetic theory and quasilinear theories of jet dynamics
Bouchet, F; Tangarife, T
2016-01-01
We review progress that has been made to constructa theory for the jet formation and maintenance in planetary atmospheres. The theory is built in the regime where velocityfluctuations around the base jet are very small compared to the zonaljet velocity itself. Such situations are frequent in many naturaljets, for instance in the atmosphere of outer planets, the most prominentexample being probably Jupiter's troposphere jets. As discussed inother chapters of this book, fluctuations close to Jupiter zonaljets are smaller than the zonal jets themselves. In such a regime, it is natural and often justified to treat the non-zonalpart of the dynamics with a quasi-linear approximation: at leadingorder the dynamics of the non-zonal flow is described by theequation linearized close to the quasi-stationary zonal jets. The theory, based on a multi-scale method called stochastic averaging, share similarities with Stochastic Structural Stability Theory (S3T) and with second order closure(CE2), also discussed in other chapt...
Orsucci, Davide [Scuola Normale Superiore, I-56126 Pisa (Italy); Burgarth, Daniel [Department of Mathematics, Aberystwyth University, Aberystwyth SY23 3BZ (United Kingdom); Facchi, Paolo; Pascazio, Saverio [Dipartimento di Fisica and MECENAS, Università di Bari, I-70126 Bari (Italy); INFN, Sezione di Bari, I-70126 Bari (Italy); Nakazato, Hiromichi; Yuasa, Kazuya [Department of Physics, Waseda University, Tokyo 169-8555 (Japan); Giovannetti, Vittorio [NEST, Scuola Normale Superiore and Istituto Nanoscienze-CNR, I-56126 Pisa (Italy)
2015-12-15
The problem of Hamiltonian purification introduced by Burgarth et al. [Nat. Commun. 5, 5173 (2014)] is formalized and discussed. Specifically, given a set of non-commuting Hamiltonians (h{sub 1}, …, h{sub m}) operating on a d-dimensional quantum system ℋ{sub d}, the problem consists in identifying a set of commuting Hamiltonians (H{sub 1}, …, H{sub m}) operating on a larger d{sub E}-dimensional system ℋ{sub d{sub E}} which embeds ℋ{sub d} as a proper subspace, such that h{sub j} = PH{sub j}P with P being the projection which allows one to recover ℋ{sub d} from ℋ{sub d{sub E}}. The notions of spanning-set purification and generator purification of an algebra are also introduced and optimal solutions for u(d) are provided.
Cohen, Doron
2000-08-01
We make the first steps toward a generic theory for energy spreading and quantum dissipation. The Wall formula for the calculation of friction in nuclear physics and the Drude formula for the calculation of conductivity in mesoscopic physics can be regarded as two special results of the general formulation. We assume a time-dependent Hamiltonian H(Q, P; x(t)) with x(t)=Vt, where V is slow in a classical sense. The rate-of-change V is not necessarily slow in the quantum-mechanical sense. The dynamical variables (Q, P) may represent some "bath" which is being parametrically driven by x. This bath may consist of just a few degrees of freedom, but it is assumed to be classically chaotic. In the case of either the Wall or Drude formula, the dynamical variables (Q, P) may represent a single particle. In any case, dissipation means an irreversible systematic growth of the (average) energy. It is associated with the stochastic spreading of energy across levels. The latter can be characterized by a transition probability kernel Pt(n ∣ m), where n and m are level indices. This kernel is the main object of the present study. In the classical limit, due to the (assumed) chaotic nature of the dynamics, the second moment of Pt(n ∣ m) exhibits a crossover from ballistic to diffusive behavior. In order to capture this crossover within quantum mechanics, a proper theory for the quantal Pt(n ∣ m) should be constructed. We define the V regimes where either perturbation theory or semiclassical considerations are applicable in order to establish this crossover. In the limit ℏ→0 perturbation theory does not apply but semiclassical considerations can be used in order to argue that there is detailed correspondence, during the crossover time, between the quantal and the classical Pt(n ∣ m). In the perturbative regime there is a lack of such correspondence. Namely, Pt(n ∣ m) is characterized by a perturbative core-tail structure that persists during the crossover time. In
On the Reaction Path Hamiltonian
孙家钟; 李泽生
1994-01-01
A vector-fiber bundle structure of the reaction path Hamiltonian, which has been introduced by Miller, Handy and Adams, is explored with respect to molecular vibrations orthogonal to the reaction path. The symmetry of the fiber bundle is characterized by the real orthogonal group O(3N- 7) for the dynamical system with N atoms. Under the action of group O(3N- 7). the kinetic energy of the reaction path Hamiltonian is left invariant. Furthermore , the invariant behaviour of the Hamiltonian vector fields is investigated.
Kinetic theory and long range correlations in moderately dense gases
Petrosky, T.; Prigogine, I. [Univ. of Texas, Austin, TX (United States)
1997-01-01
The complex spectral representation of the Liouville operator is applied to moderately dense gases interacting through hard-core potentials in arbitrary d-dimensional spaces. It is shown that Markovian kinetic equations exist for all d. This provides an answer to the long standing question do kinetic equations exist in two dimensional systems. The non-Markovian effects, such as the long-time tails for arbitrary n-mode coupling, are estimated by superposition of the Markovian evolutions in each subspace as introduced in our spectral decomposition. The long-time tail effects invalidate the traditional kinetic theory based on a truncation of BBGKY hierarchy for d < 4, as well as the Green-Kubo formalism, as there appear contributions of order t{sup -1}, t{sup -{1/2}},... coming from multiple mode-mode couplings even for d = 3.
Meeds, E.; Leenders, R.; Welling, M.; Meila, M.; Heskes, T.
2015-01-01
Approximate Bayesian computation (ABC) is a powerful and elegant framework for performing inference in simulation-based models. However, due to the difficulty in scaling likelihood estimates, ABC remains useful for relatively lowdimensional problems. We introduce Hamiltonian ABC (HABC), a set of lik
Port-Hamiltonian systems: an introductory survey
Schaft, van der Arjan; Sanz-Sole, M.; Soria, J.; Varona, J.L.; Verdera, J.
2006-01-01
The theory of port-Hamiltonian systems provides a framework for the geometric description of network models of physical systems. It turns out that port-based network models of physical systems immediately lend themselves to a Hamiltonian description. While the usual geometric approach to Hamiltonian
Generalized fluid theory including non-Maxwellian kinetic effects
Izacard, Olivier
2017-04-01
The results obtained by the plasma physics community for the validation and the prediction of turbulence and transport in magnetized plasmas come mainly from the use of very central processing unit (CPU)-consuming particle-in-cell or (gyro)kinetic codes which naturally include non-Maxwellian kinetic effects. To date, fluid codes are not considered to be relevant for the description of these kinetic effects. Here, after revisiting the limitations of the current fluid theory developed in the 19th century, we generalize the fluid theory including kinetic effects such as non-Maxwellian super-thermal tails with as few fluid equations as possible. The collisionless and collisional fluid closures from the nonlinear Landau Fokker-Planck collision operator are shown for an arbitrary collisionality. Indeed, the first fluid models associated with two examples of collisionless fluid closures are obtained by assuming an analytic non-Maxwellian distribution function (e.g. the INMDF (Izacard, O. 2016b Kinetic corrections from analytic non-Maxwellian distribution functions in magnetized plasmas. Phys. Plasmas 23, 082504) that stands for interpreted non-Maxwellian distribution function). One of the main differences with the literature is our analytic representation of the distribution function in the velocity phase space with as few hidden variables as possible thanks to the use of non-orthogonal basis sets. These new non-Maxwellian fluid equations could initiate the next generation of fluid codes including kinetic effects and can be expanded to other scientific disciplines such as astrophysics, condensed matter or hydrodynamics. As a validation test, we perform a numerical simulation based on a minimal reduced INMDF fluid model. The result of this test is the discovery of the origin of particle and heat diffusion. The diffusion is due to the competition between a growing INMDF on short time scales due to spatial gradients and the thermalization on longer time scales. The results
Batı, Mehmet, E-mail: mehmet.bati@erdogan.edu.tr [Department of Physics, Recep Tayyip Erdoğan University, 53100 Rize (Turkey); Ertaş, Mehmet [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2017-05-15
The hysteresis properties of a kinetic mixed spin (1/2, 1) Ising ferrimagnetic system on a hexagonal lattice are studied by means of the dynamic mean field theory. In the present study, the effects of the nearest-neighbor interaction, temperature, frequency of oscillating magnetic field and the exchange anisotropy on the hysteresis properties of the kinetic system are discussed in detail. A number of interesting phenomena such as the shape of hysteresis loops with one, two, three and inverted-hysteresis/proteresis (butterfly shape hysteresis) have been obtained. Finally, the obtained results are compared with some experimental and theoretical results and a qualitatively good agreement is found.
Generalized fluid theory including non-Maxwellian kinetic effects
Izacard, Olivier
2016-01-01
The results obtained by the plasma physics community for the validation and the prediction of turbulence and transport in magnetized plasma come mainly from the use of very CPU-consuming particle-in-cell or (gyro)kinetic codes which naturally include non-Maxwellian kinetic effects. To date, fluid codes are not considered to be relevant for the description of these kinetic effects. Here, after revisiting the limitations of the current fluid theory developed in the 19th century, we generalize the fluid theory including kinetic effects such as non-Maxwellian super-thermal tails with as few fluid equations as possible. The collisionless and collisional fluid closures from the nonlinear Landau Fokker-Planck collision operator are shown for an arbitrary collisionality. Indeed, the first fluid models associated with two examples of collisionless fluid closures are obtained by assuming an analytic non-Maxwellian distribution function (e.g., the INMDF [O. Izacard, Phys. Plasmas 23, 082504 (2016)]). One of the main dif...
The Gaussian radial basis function method for plasma kinetic theory
Hirvijoki, E., E-mail: eero.hirvijoki@chalmers.se [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Candy, J.; Belli, E. [General Atomics, PO Box 85608, San Diego, CA 92186-5608 (United States); Embréus, O. [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden)
2015-10-30
Description of a magnetized plasma involves the Vlasov equation supplemented with the non-linear Fokker–Planck collision operator. For non-Maxwellian distributions, the collision operator, however, is difficult to compute. In this Letter, we introduce Gaussian Radial Basis Functions (RBFs) to discretize the velocity space of the entire kinetic system, and give the corresponding analytical expressions for the Vlasov and collision operator. Outlining the general theory, we also highlight the connection to plasma fluid theories, and give 2D and 3D numerical solutions of the non-linear Fokker–Planck equation. Applications are anticipated in both astrophysical and laboratory plasmas. - Highlights: • A radically new method to address the velocity space discretization of the non-linear kinetic equation of plasmas. • Elegant and physically intuitive, flexible and mesh-free. • Demonstration of numerical solution of both 2-D and 3-D non-linear Fokker–Planck relaxation problem.
Formation of plasma around a small meteoroid: 1. Kinetic theory
Dimant, Y S
2016-01-01
Every second millions of small meteoroids enter the Earth's atmosphere producing dense plasmas. Radars easily detect these plasmas and researchers use this data to characterize both the meteoroids and the atmosphere. This paper develops a first-principle kinetic theory describing the behavior of particles, ablated from a fast-moving meteoroid, that colliside with the atmospheric molecules. This theory produces analytic expressions describing the spatial structure and velocity distributions of ions and neutrals near the ablating meteoroid. This analytical model will serve as a basis for a more accurate quantitative interpretation of radar measurements and should help calculate meteoroid and atmosphere parameters from radar head-echo observations.
The Gaussian radial basis function method for plasma kinetic theory
Hirvijoki, E.; Candy, J.; Belli, E.; Embréus, O.
2015-10-01
Description of a magnetized plasma involves the Vlasov equation supplemented with the non-linear Fokker-Planck collision operator. For non-Maxwellian distributions, the collision operator, however, is difficult to compute. In this Letter, we introduce Gaussian Radial Basis Functions (RBFs) to discretize the velocity space of the entire kinetic system, and give the corresponding analytical expressions for the Vlasov and collision operator. Outlining the general theory, we also highlight the connection to plasma fluid theories, and give 2D and 3D numerical solutions of the non-linear Fokker-Planck equation. Applications are anticipated in both astrophysical and laboratory plasmas.
Radiative Transfer Reconsidered as a Quantum Kinetic Theory Problem
J. Rosato
2015-12-01
We revisit the radiative transfer theory from first principles approach, inspired from quantum kinetic theory. The radiation field is described within the second quantization formalism. A master equation for the radiation density operator is derived and transformed into a balance relation in the phase space, which involves nonlocal terms owing to radiation coherence. In a perturbative framework, we focus on the lowest order term in $\\hbar$-expansion and show that the radiation coherence results in an alteration of the photon group velocity. An application to the formation of hydrogen lines in stellar atmospheres is performed as an illustration.
Ghassemi Tabrizi, Shadan; Arbuznikov, Alexei V; Kaupp, Martin
2016-09-01
We apply broken-symmetry density functional theory to determine isotropic exchange-coupling constants and local zero-field splitting (ZFS) tensors for the tetragonal Mn12(t)BuAc single-molecule magnet. The obtained parametrization of the many-spin Hamiltonian (MSH), taking into account all 12 spin centers, is assessed by comparing theoretical predictions for thermodynamic and spectroscopic properties with available experimental data. The magnetic susceptibility (calculated by the finite-temperature Lanczos method) is well approximated, and the intermultiplet excitation spectrum from inelastic neutron scattering (INS) experiments is correctly reproduced. In these respects, the present parametrization of the 12-spin model represents a significant improvement over previous theoretical estimates of exchange-coupling constants in Mn12, and additionally offers a refined interpretation of INS spectra. Treating anisotropic interactions at the third order of perturbation theory, the MSH is mapped onto the giant-spin Hamiltonian describing the S = 10 ground multiplet. Although the agreement with high-field EPR experiments is not perfect, the results clearly point in the right direction and for the first time rationalize the angular dependence of the transverse-field spectra from a fully microscopic viewpoint. Importantly, transverse anisotropy of the effective S = 10 manifold is explicitly shown to arise largely from the ZFS-induced mixing of exchange multiplets. This effect is given a thorough analysis in the approximate D2d spin-permutational symmetry group of the exchange Hamiltonian.
Cheng, Lan; Gauss, Jürgen
2011-08-28
We report the implementation of analytic energy gradients for the evaluation of first-order electrical properties and nuclear forces within the framework of the spin-free (SF) exact two-component (X2c) theory. In the scheme presented here, referred to in the following as SFX2c-1e, the decoupling of electronic and positronic solutions is performed for the one-electron Dirac Hamiltonian in its matrix representation using a single unitary transformation. The resulting two-component one-electron matrix Hamiltonian is combined with untransformed two-electron interactions for subsequent self-consistent-field and electron-correlated calculations. The "picture-change" effect in the calculation of properties is taken into account by considering the full derivative of the two-component Hamiltonian matrix with respect to the external perturbation. The applicability of the analytic-gradient scheme presented here is demonstrated in benchmark calculations. SFX2c-1e results for the dipole moments and electric-field gradients of the hydrogen halides are compared with those obtained from nonrelativistic, SF high-order Douglas-Kroll-Hess, and SF Dirac-Coulomb calculations. It is shown that the use of untransformed two-electron interactions introduces rather small errors for these properties. As a first application of the analytic geometrical gradient, we report the equilibrium geometry of methylcopper (CuCH(3)) determined at various levels of theory.
Generalized Bloch-Wangsness-Redfield Kinetic Equations
Fatkullin, Nail
2011-01-01
We present a compact and general derivation of the generalized Bloch-Wangsness-Redfield kinetic equations for systems with the static spin Hamiltonian utilizing the concept of the Liouville space. We show that the assumptions of short correlation times and large heat capacity of the lattice are sufficient to derive the kinetic equations without the use of perturbation theory for the spin-lattice interaction operator. The perturbation theory is only applied for calculation of the kinetic coeff...
Mochon, C
2006-01-01
Hamiltonian oracles are the continuum limit of the standard unitary quantum oracles. In this limit, the problem of finding the optimal query algorithm can be mapped into the problem of finding shortest paths on a manifold. The study of these shortest paths leads to lower bounds of the original unitary oracle problem. A number of example Hamiltonian oracles are studied in this paper, including oracle interrogation and the problem of computing the XOR of the hidden bits. Both of these problems are related to the study of geodesics on spheres with non-round metrics. For the case of two hidden bits a complete description of the geodesics is given. For n hidden bits a simple lower bound is proven that shows the problems require a query time proportional to n, even in the continuum limit. Finally, the problem of continuous Grover search is reexamined leading to a modest improvement to the protocol of Farhi and Gutmann.
De Sole, Alberto; Kac, Victor G.; Valeri, Daniele
2013-10-01
We describe of the generalized Drinfeld-Sokolov Hamiltonian reduction for the construction of classical -algebras within the framework of Poisson vertex algebras. In this context, the gauge group action on the phase space is translated in terms of (the exponential of) a Lie conformal algebra action on the space of functions. Following the ideas of Drinfeld and Sokolov, we then establish under certain sufficient conditions the applicability of the Lenard-Magri scheme of integrability and the existence of the corresponding integrable hierarchy of bi-Hamiltonian equations.
Transport Theory for Kinetic Emission of Secondary Electrons from Solids
Schou, Jørgen
1980-01-01
Kinetic secondary electron emission from a solid target resulting from incidence of keV electrons or keV and MeV ions is treated theoretically on the basis of ionization cascade theory. The energy and angular distribution and the yield of secondary electrons are calculated for a random target...... that liberated electrons of low energy move isotropically inside the target in the limit of high primary energy as compared to the instantaneous energy of the liberated electrons. The connection between the spatial distribution of kinetic energy of the liberated electrons and the secondary electron current from...... a solid is derived. To find the former, existing computations for ion slowing down and experimental and theoretical ones for electron bombardment can be utilized. The energy and angular distribution of the secondary electrons and the secondary electron yield are both expressed as products of the deposited...
Polysymplectic Hamiltonian formalism and some quantum outcomes
Giachetta, G; Sardanashvily, G
2004-01-01
Covariant (polysymplectic) Hamiltonian field theory is formulated as a particular Lagrangian theory on a polysymplectic phase space that enables one to quantize it in the framework of familiar quantum field theory.
Consistent Chiral Kinetic Theory in Weyl Materials: Chiral Magnetic Plasmons
Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.; Sukhachov, P. O.
2017-03-01
We argue that the correct definition of the electric current in the chiral kinetic theory for Weyl materials should include the Chern-Simons contribution that makes the theory consistent with the local conservation of the electric charge in electromagnetic and strain-induced pseudoelectromagnetic fields. By making use of such a kinetic theory, we study the plasma frequencies of collective modes in Weyl materials in constant magnetic and pseudomagnetic fields, taking into account the effects of dynamical electromagnetism. We show that the collective modes are chiral plasmons. While the plasma frequency of the longitudinal collective mode coincides with the Langmuir one, this mode is unusual because it is characterized not only by oscillations of the electric current density, but also by oscillations of the chiral current density. The latter are triggered by a dynamical version of the chiral electric separation effect. We also find that the plasma frequencies of the transverse modes split up in a magnetic field. This finding suggests an efficient means of extracting the chiral shift parameter from the measurement of the plasma frequencies in Weyl materials.
Generalized fluid theory including non-Maxwellian kinetic effects
Izacard, Olivier
2017-03-29
The results obtained by the plasma physics community for the validation and the prediction of turbulence and transport in magnetized plasmas come mainly from the use of very central processing unit (CPU)-consuming particle-in-cell or (gyro)kinetic codes which naturally include non-Maxwellian kinetic effects. To date, fluid codes are not considered to be relevant for the description of these kinetic effects. Here, after revisiting the limitations of the current fluid theory developed in the 19th century, we generalize the fluid theory including kinetic effects such as non-Maxwellian super-thermal tails with as few fluid equations as possible. The collisionless and collisional fluid closures from the nonlinear Landau Fokker–Planck collision operator are shown for an arbitrary collisionality. Indeed, the first fluid models associated with two examples of collisionless fluid closures are obtained by assuming an analytic non-Maxwellian distribution function (e.g. the INMDF (Izacard, O. 2016b Kinetic corrections from analytic non-Maxwellian distribution functions in magnetized plasmas.
Remarks on hamiltonian digraphs
Gutin, Gregory; Yeo, Anders
2001-01-01
This note is motivated by A.Kemnitz and B.Greger, Congr. Numer. 130 (1998)127-131. We show that the main result of the paper by Kemnitz and Greger is an easy consequence of the characterization of hamiltonian out-locally semicomplete digraphs by Bang-Jensen, Huang, and Prisner, J. Combin. Theory...... of Fan's su#cient condition [5] for an undirected graph to be hamiltonian. In this note we give another, more striking, example of this kind, which disproves a conjecture from [6]. We also show that the main result of [6] 1 is an easy consequence of the characterization of hamiltonian out......-tournaments by Bang-Jensen, Huang and Prisner [4]. For further information and references on hamiltonian digraphs, see e.g. the chapter on hamiltonicity in [1] as well as recent survey papers [2, 8]. We use the standard terminology and notation on digraphs as described in [1]. A digraph D has vertex set V (D) and arc...
Quantum Hamiltonian Complexity
2014-01-01
Constraint satisfaction problems are a central pillar of modern computational complexity theory. This survey provides an introduction to the rapidly growing field of Quantum Hamiltonian Complexity, which includes the study of quantum constraint satisfaction problems. Over the past decade and a half, this field has witnessed fundamental breakthroughs, ranging from the establishment of a "Quantum Cook-Levin Theorem" to deep insights into the structure of 1D low-temperature quantum systems via s...
Statistical theory for the kinetics and dynamics of roaming reactions.
Klippenstein, Stephen J; Georgievskii, Yuri; Harding, Lawrence B
2011-12-22
We present a statistical theory for the effect of roaming pathways on product branching fractions in both unimolecular and bimolecular reactions. The analysis employs a separation into three distinct steps: (i) the formation of weakly interacting fragments in the long-range/van der Waals region of the potential via either partial decomposition (for unimolecular reactants) or partial association (for bimolecular reactants), (ii) the roaming step, which involves the reorientation of the fragments from one region of the long-range potential to another, and (iii) the abstraction, addition, and/or decomposition from the long-range region to yield final products. The branching between the roaming induced channel(s) and other channels is obtained from a steady-state kinetic analysis for the two (or more) intermediates in the long-range region of the potential. This statistical theory for the roaming-induced product branching is illustrated through explicit comparisons with reduced dimension trajectory simulations for the decompositions of H(2)CO, CH(3)CHO, CH(3)OOH, and CH(3)CCH. These calculations employ high-accuracy analytic potentials obtained from fits to wide-ranging CASPT2 ab initio electronic structure calculations. The transition-state fluxes for the statistical theory calculations are obtained from generalizations of the variable reaction coordinate transition state theory approach. In each instance, at low energy the statistical analysis accurately reproduces the branching obtained from the trajectory simulations. At higher energies, e.g., above 1 kcal/mol, increasingly large discrepancies arise, apparently due to a dynamical biasing toward continued decomposition of the incipient molecular fragments (for unimolecular reactions). Overall, the statistical theory based kinetic analysis is found to provide a useful framework for interpreting the factors that determine the significance of roaming pathways in varying chemical environments.
Multiphase Flow and Fluidization Continuum and Kinetic Theory Descriptions
Gidaspow, Dimitri
1994-01-01
Useful as a reference for engineers in industry and as an advanced level text for graduate engineering students, Multiphase Flow and Fluidization takes the reader beyond the theoretical to demonstrate how multiphase flow equations can be used to provide applied, practical, predictive solutions to industrial fluidization problems. Written to help advance progress in the emerging science of multiphase flow, this book begins with the development of the conservation laws and moves on through kinetic theory, clarifying many physical concepts (such as particulate viscosity and solids pressure) and i
Remark on non-Abelian classical kinetic theory
Laine, Mikko; Laine, Mikko; Manuel, Cristina
2002-01-01
It is known that non-Abelian classical kinetic theory reproduces the Hard Thermal/Dense Loop (HTL/HDL) effective action of QCD, obtained after integrating out the hardest momentum scales from the system, as well as the first higher dimensional operator beyond the HTL/HDL level. We discuss here its applicability at still higher orders, by comparing the exact classical effective action obtained in the static limit, with the 1-loop quantum effective potential. We remark that while correct types of operators arise, the classical colour algebra reproduces correctly the prefactor of the 4-point function $tr A_0^4$ only for matter in asymptotically high dimensional colour representations.
Kinetic theory of self-condensing vinyl polymerization
无
2010-01-01
This review introduces the kinetic theory of self-condensing vinyl polymerization (SCVP),including the SCVP of AB inimers,the SCVP with non-equal reactivity between A and B groups,the SCVP in the presence of a small amount of multifunctional initiators,also the SCVP of both inimers and comonomers.The analytical expressions of various molecular parameters for the resulting hyperbranched polymers,such as the molecular size distribution function,the average molecular weight,the polydispersity index and the degree of branching,are reviewed systematically.
Kinetic theories for spin models for cooperative relaxation dynamics
Pitts, Steven Jerome
The facilitated kinetic Ising models with asymmetric spin flip constraints introduced by Jackle and co-workers [J. Jackle, S. Eisinger, Z. Phys. B 84, 115 (1991); J. Reiter, F. Mauch, J. Jackle, Physica A 184, 458 (1992)] exhibit complex relaxation behavior in their associated spin density time correlation functions. This includes the growth of relaxation times over many orders of magnitude when the thermodynamic control parameter is varied, and, in some cases, ergodic-nonergodic transitions. Relaxation equations for the time dependence of the spin density autocorrelation function for a set of these models are developed that relate this autocorrelation function to the irreducible memory function of Kawasaki [K. Kawasaki, Physica A 215, 61 (1995)] using a novel diagrammatic series approach. It is shown that the irreducible memory function in a theory of the relaxation of an autocorrelation function in a Markov model with detailed balance plays the same role as the part of the memory function approximated by a polynomial function of the autocorrelation function with positive coefficients in schematic simple mode coupling theories for supercooled liquids [W. Gotze, in Liquids, Freezing and the Glass Transition, D. Levesque, J. P. Hansen, J. Zinn-Justin eds., 287 (North Holland, New York, 1991)]. Sets of diagrams in the series for the irreducible memory function are summed which lead to approximations of this type. The behavior of these approximations is compared with known results from previous analytical calculations and from numerical simulations. For the simplest one dimensional model, relaxation equations that are closely related to schematic extended mode coupling theories [W. Gotze, ibid] are also derived using the diagrammatic series. Comparison of the results of these approximate theories with simulation data shows that these theories improve significantly on the results of the theories of the simple schematic mode coupling theory type. The potential
Fourth-Order Vibrational Transition State Theory and Chemical Kinetics
Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.
2015-06-01
Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.
Hamiltonian for a restricted isoenergetic thermostat
Dettmann, C. P.
1999-01-01
Nonequilibrium molecular dynamics simulations often use mechanisms called thermostats to regulate the temperature. A Hamiltonian is presented for the case of the isoenergetic (constant internal energy) thermostat corresponding to a tunable isokinetic (constant kinetic energy) thermostat, for which a Hamiltonian has recently been given.
M Talebian; E Talebian; A Abdi
2012-05-01
We obtained an approximation of the force ﬁeld of -quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in 6−311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.
Hamiltonian analysis of interacting fluids
Banerjee, Rabin; Mitra, Arpan Krishna [S. N. Bose National Centre for Basic Sciences, Kolkata (India); Ghosh, Subir [Indian Statistical Institute, Kolkata (India)
2015-05-15
Ideal fluid dynamics is studied as a relativistic field theory with particular stress on its hamiltonian structure. The Schwinger condition, whose integrated version yields the stress tensor conservation, is explicitly verified both in equal-time and light-cone coordinate systems. We also consider the hamiltonian formulation of fluids interacting with an external gauge field. The complementary roles of the canonical (Noether) stress tensor and the symmetric one obtained by metric variation are discussed. (orig.)
Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi
2005-06-08
The intermediate Hamiltonian (IH) coupled-cluster method makes possible the use of very large model spaces in coupled-cluster calculations without running into intruder states. This is achieved at the cost of approximating some of the IH matrix elements, which are not taken at their rigorous effective Hamiltonian (EH) value. The extrapolated intermediate Hamiltonian (XIH) approach proposed here uses a parametrized IH and extrapolates it to the full EH, with model spaces larger by several orders of magnitude than those possible in EH coupled-cluster methods. The flexibility and resistance to intruders of the IH approach are thus combined with the accuracy of full EH. Various extrapolation schemes are described. A pilot application to the electron affinities (EAs) of alkali atoms is presented, where converged EH results are obtained by XIH for model spaces of approximately 20,000 determinants; direct EH calculations converge only for a one-dimensional model space. Including quantum electrodynamic effects, the average XIH error for the EAs is 0.6 meV and the largest error is 1.6 meV. A new reference estimate for the EA of Fr is proposed at 486+/-2 meV.
Time-reversible Hamiltonian systems
Schaft, Arjan van der
1982-01-01
It is shown that transfer matrices satisfying G(-s) = G(s) = G^T(-s) have a minimal Hamiltonian realization with an energy which is the sum of potential and kinetic energy, yielding the time reversibility of the equations. Furthermore connections are made with an associated gradient system. The
Kinetic theory molecular dynamics and hot dense matter: theoretical foundations.
Graziani, F R; Bauer, J D; Murillo, M S
2014-09-01
Electrons are weakly coupled in hot, dense matter that is created in high-energy-density experiments. They are also mildly quantum mechanical and the ions associated with them are classical and may be strongly coupled. In addition, the dynamical evolution of plasmas under these hot, dense matter conditions involve a variety of transport and energy exchange processes. Quantum kinetic theory is an ideal tool for treating the electrons but it is not adequate for treating the ions. Molecular dynamics is perfectly suited to describe the classical, strongly coupled ions but not the electrons. We develop a method that combines a Wigner kinetic treatment of the electrons with classical molecular dynamics for the ions. We refer to this hybrid method as "kinetic theory molecular dynamics," or KTMD. The purpose of this paper is to derive KTMD from first principles and place it on a firm theoretical foundation. The framework that KTMD provides for simulating plasmas in the hot, dense regime is particularly useful since current computational methods are generally limited by their inability to treat the dynamical quantum evolution of the electronic component. Using the N-body von Neumann equation for the electron-proton plasma, three variations of KTMD are obtained. Each variant is determined by the physical state of the plasma (e.g., collisional versus collisionless). The first variant of KTMD yields a closed set of equations consisting of a mean-field quantum kinetic equation for the electron one-particle distribution function coupled to a classical Liouville equation for the protons. The latter equation includes both proton-proton Coulombic interactions and an effective electron-proton interaction that involves the convolution of the electron density with the electron-proton Coulomb potential. The mean-field approach is then extended to incorporate equilibrium electron-proton correlations through the Singwi-Tosi-Land-Sjolander (STLS) ansatz. This is the second variant of KTMD
Kinetic Theory of the Quantum Field Systems With Unstable Vacuum
Smolyansky, S A; Prozorkevich, A V
2003-01-01
The description of quantum field systems with meta-stable vacuum is motivated by studies of many physical problems (the decay of disoriented chiral condensate, the resonant decay of CP-odd meta-stable states, self-consistent model of QGP pre-equilibrium evolution, the phase transition problem in the systems with broken symmetry etc). A non-perturbative approach based on the kinetic description within the framework of the quasi-particle representation was proposed here. We restrict ourselves to scalar field theory with potentials of polynomial type. The back reaction mechanism, i.e. the particle production influence on background field is also discussed. Using the oscillator representation, we derive the generalized kinetic equation with non-pertrubative source term for description of particle-antiparticle creation under action of background field and equation of motion for it. As an illustrative example we consider one-component scalar theory with double-well potential. On this example, we study some features...
Mesoscopic kinetic basis of macroscopic chemical thermodynamics: A mathematical theory.
Ge, Hao; Qian, Hong
2016-11-01
Gibbs' macroscopic chemical thermodynamics is one of the most important theories in chemistry. Generalizing it to mesoscaled nonequilibrium systems is essential to biophysics. The nonequilibrium stochastic thermodynamics of chemical reaction kinetics suggested a free energy balance equation dF^{(meso)}/dt=E_{in}-e_{p} in which the free energy input rate E_{in} and dissipation rate e_{p} are both non-negative, and E_{in}≤e_{p}. We prove that in the macroscopic limit by merely allowing the molecular numbers to be infinite, the generalized mesoscopic free energy F^{(meso)} converges to φ^{ss}, the large deviation rate function for the stationary distributions. This generalized macroscopic free energy φ^{ss} now satisfies a balance equation dφ^{ss}(x)/dt=cmf(x)-σ(x), in which x represents chemical concentration. The chemical motive force cmf(x) and entropy production rate σ(x) are both non-negative, and cmf(x)≤σ(x). The balance equation is valid generally in isothermal driven systems and is different from mechanical energy conservation and the first law; it is actually an unknown form of the second law. Consequences of the emergent thermodynamic quantities and equalities are further discussed. The emergent "law" is independent of underlying kinetic details. Our theory provides an example showing how a macroscopic law emerges from a level below.
Mesoscopic kinetic basis of macroscopic chemical thermodynamics: A mathematical theory
Ge, Hao; Qian, Hong
2016-11-01
Gibbs' macroscopic chemical thermodynamics is one of the most important theories in chemistry. Generalizing it to mesoscaled nonequilibrium systems is essential to biophysics. The nonequilibrium stochastic thermodynamics of chemical reaction kinetics suggested a free energy balance equation d F(meso)/d t =Ein-ep in which the free energy input rate Ein and dissipation rate ep are both non-negative, and Ein≤ep . We prove that in the macroscopic limit by merely allowing the molecular numbers to be infinite, the generalized mesoscopic free energy F(meso) converges to φss, the large deviation rate function for the stationary distributions. This generalized macroscopic free energy φss now satisfies a balance equation d φss(x ) /d t =cmf(x ) -σ (x ) , in which x represents chemical concentration. The chemical motive force cmf(x ) and entropy production rate σ (x ) are both non-negative, and cmf(x )≤σ (x ) . The balance equation is valid generally in isothermal driven systems and is different from mechanical energy conservation and the first law; it is actually an unknown form of the second law. Consequences of the emergent thermodynamic quantities and equalities are further discussed. The emergent "law" is independent of underlying kinetic details. Our theory provides an example showing how a macroscopic law emerges from a level below.
Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias; Welz, Oliver; Zeuch, Thomas
2017-07-19
Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the subsequent reaction mechanisms and discuss them from a consistent point of view. As a first example of our integrated approach, we will show how experiment, theory, and kinetic modeling have been successfully combined in the first infrared detection of Criegee intermediates during the gas phase ozonolysis. As a second example, we will examine the ignition timing of n-heptane/air mixtures at low and intermediate temperatures. Here, we present a reduced, fuel size independent kinetic model of the complex chemistry initiated by peroxy radicals that has been successfully applied to simulate standard n-heptane combustion experiments.
Wieland, Wolfgang M
2013-01-01
This paper presents a Hamiltonian formulation of spinfoam-gravity, which leads to a straight-forward canonical quantisation. To begin with, we derive a continuum action adapted to the simplicial decomposition. The equations of motion admit a Hamiltonian formulation, allowing us to perform the constraint analysis. We do not find any secondary constraints, but only get restrictions on the Lagrange multipliers enforcing the reality conditions. This comes as a surprise. In the continuum theory, the reality conditions are preserved in time, only if the torsionless condition (a secondary constraint) holds true. Studying an additional conservation law for each spinfoam vertex, we discuss the issue of torsion and argue that spinfoam gravity may indeed miss an additional constraint. Next, we canonically quantise. Transition amplitudes match the EPRL (Engle--Pereira--Rovelli--Livine) model, the only difference being the additional torsional constraint affecting the vertex amplitude.
Dynamical stability of Hamiltonian systems
无
2000-01-01
Dynamical stability has become the center of study on Hamiltonian system. In this article we intro-duce the recent development in some areas closely related to this topic, such as the KAM theory, Mather theory, Arnolddiffusion and non-singular collision of n-body problem.
Incorporation of New Information in an Approximate Hamiltonian
Viazminsky, C. P.; Baza, S
2002-01-01
Additional information about the eigenvalues and eigenvectors of a physical system demands extension of the effective Hamiltonian in use. In this work we extend the effective Hamiltonian that describes partially a physical system so that the new Hamiltonian comprises, in addition to the information in the old Hamiltonian, new information, available by means of experiment or theory. A simple expression of the enlarged Hamiltonian, which does not involve matrix inversion, is obtained. It is als...
Noether Theory for Hamiltonian System on Time Scales%时间尺度上Hamilton系统的Noether理论
张毅
2016-01-01
提出并研究时间尺度上Hamilton系统的Noether对称性与守恒量问题.建立了时间尺度上Hamilton原理,导出了相应的Hamilton正则方程.基于时间尺度上Hamilton作用量在群的无限小变换下的不变性,建立了时间尺度上Hamilton系统的Noether定理.定理的证明分成两步:第一步,在时间不变的无限小变换群下给出证明;第二步,利用时间重新参数化技术得到了一般无限小变换群下的定理.给出了经典和离散两种情况下Hamilton系统的Noether守恒量.文末举例说明结果的应用.%The Noether symmetry and the conserved quantity for a Hamiltonian system on time scales are proposed and studied in this paper.The Hamilton principle on time scales is established,and corresponding Hamilton canonical equations are deduced.Based upon the invariance of the Hamilton action on time scales under the infinitesimal transformations of a group,the Noether theorem for the Hamiltonian system on time scales is established.The proof of the theorem is composed of two steps.First,we prove the Noether theorem under the infinitesimal transformations of a special one-parameter group without varying the time.Second using the technique of time-re-parameterization,we obtain the Noether theorem in its general form.The Noether-type conserved quantities for Hamiltonian system in both the classical and the discrete cases are given.At the end of the paper,two examples are given to illustrate the application of the theorem.
Müller, Peter
2010-01-01
There has been quite some activity and progress concerning spectral asymptotics of random operators that are defined on percolation subgraphs of different types of graphs. In this short survey we record some of these results and explain the necessary background coming from different areas in mathematics: graph theory, group theory, probability theory and random operators.
Continuum Hamiltonian Hopf Bifurcation II
Hagstrom, G I
2013-01-01
Building on the development of [MOR13], bifurcation of unstable modes that emerge from continuous spectra in a class of infinite-dimensional noncanonical Hamiltonian systems is investigated. Of main interest is a bifurcation termed the continuum Hamiltonian Hopf (CHH) bifurcation, which is an infinite-dimensional analog of the usual Hamiltonian Hopf (HH) bifurcation. Necessary notions pertaining to spectra, structural stability, signature of the continuous spectra, and normal forms are described. The theory developed is applicable to a wide class of 2+1 noncanonical Hamiltonian matter models, but the specific example of the Vlasov-Poisson system linearized about homogeneous (spatially independent) equilibria is treated in detail. For this example, structural (in)stability is established in an appropriate functional analytic setting, and two kinds of bifurcations are considered, one at infinite and one at finite wavenumber. After defining and describing the notion of dynamical accessibility, Kre\\u{i}n-like the...
Changala, P Bryan
2016-01-01
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational M{\\o}ller-Plesset perturbation theory (VMP2) extended to include rotational effects via a second order contact transformation. Though more expensive, this approach is significantly more accurate than standard second order vibrational perturbation theory (VPT2) for systems that are poorly described to zeroth order by rectilinear normal mode harmonic oscillators. We apply this method and demonstrate its accuracy on two molecules: Si$_2$C, a quasilinear triatomic with significant bending anharmonicity, and CH$_3$NO$_2$, which contains a completely unhindered methyl rotor. In addition to these two examples, we discuss several key technical aspects of the method, including an efficient implementation of Eckart and quasi-Eckart frame embedding that does not rely on numerical finite d...
Statistical rate theory and kinetic energy-resolved ion chemistry: theory and applications.
Armentrout, P B; Ervin, Kent M; Rodgers, M T
2008-10-16
Ion chemistry, first discovered 100 years ago, has profitably been coupled with statistical rate theories, developed about 80 years ago and refined since. In this overview, the application of statistical rate theory to the analysis of kinetic-energy-dependent collision-induced dissociation (CID) reactions is reviewed. This procedure accounts for and quantifies the kinetic shifts that are observed as systems increase in size. The statistical approach developed allows straightforward extension to systems undergoing competitive or sequential dissociations. Such methods can also be applied to the reverse of the CID process, association reactions, as well as to quantitative analysis of ligand exchange processes. Examples of each of these types of reactions are provided and the literature surveyed for successful applications of this statistical approach to provide quantitative thermochemical information. Such applications include metal-ligand complexes, metal clusters, proton-bound complexes, organic intermediates, biological systems, saturated organometallic complexes, and hydrated and solvated species.
Kinetic non-Maxwellians, from theory to experiments
Izacard, Olivier
2016-10-01
This contribution shows strong progresses on the analytic prediction of some kinetic effects (e.g., presence of super-thermal particles) on a selection of theories which usually assume a Maxwellian distribution function (MDF). The new method developed is based on the use of non-orthogonal basis sets to represent analytic non-Maxwellian distribution functions (NMDFs). This choice is motivated by its efficiency to model experimental and numerical NMDFs computed by PIC or Fokker-Plank codes and its capability to extract physical interpretation. We particularly introduce an interpreted NMDF which helped to understand the origin of the TS-ECE discrepancy (up to 20% on the electron temperature due to less than 2% of non-thermalized particles) observed in JET and TFTR. Additional results are discussed such as the inconsistency of the empirical SEE formula with a MDF, and the replacement of a diffusion ad-hoc coefficient by NMDFs. Finally, we show inclusion of kinetic effects in generalized fluid models and we focus our discussion on experimental perspectives toward NSTX-U measurements of NMDFs with different diagnostics. A part of this work is disseminated in Refs.. Footnote: LLNL-ABS-702319 Supported by U.S. Department of Energy Contract No. DE-AC52-07NA27344.
Harmonic Chain with Velocity Flips: Thermalization and Kinetic Theory
Lukkarinen, Jani; Marcozzi, Matteo; Nota, Alessia
2016-12-01
We consider the detailed structure of correlations in harmonic chains with pinning and a bulk velocity flip noise during the heat relaxation phase which occurs on diffusive time scales, for t=O(L^2) where L is the chain length. It has been shown earlier that for non-degenerate harmonic interactions these systems thermalize, and the dominant part of the correlations is given by local thermal equilibrium determined by a temperature profile which satisfies a linear heat equation. Here we are concerned with two new aspects about the thermalization process: the first order corrections in 1 / L to the local equilibrium correlations and the applicability of kinetic theory to study the relaxation process. Employing previously derived explicit uniform estimates for the temperature profile, we first derive an explicit form for the first order corrections to the particle position-momentum correlations. By suitably revising the definition of the Wigner transform and the kinetic scaling limit we derive a phonon Boltzmann equation whose predictions agree with the explicit computation. Comparing the two results, the corrections can be understood as arising from two different sources: a current-related term and a correction to the position-position correlations related to spatial changes in the phonon eigenbasis.
Wakes in complex plasmas: A self-consistent kinetic theory.
Kompaneets, Roman; Morfill, Gregor E; Ivlev, Alexei V
2016-06-01
In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.
The kinetic theory of a dilute ionized plasma
García-Colin, L S
2008-01-01
This book results from recent studies aimed at answering questions raised by astrophycists who use values of transport coefficients that are old and often unsatisfactory. The few books dealing with the rigorous kinetic theory of a ionized plasma are based on the so called Landau (Fokker-Planck) equation and they seldom relate the microscopic results with their macroscopic counterpart provided by classical non-equilibrium thermodynamics. In this book both issues are thoroughly covered. Starting from the full Boltzmann equation for inert dilute plasmas and using the Hilbert-Chapman-Enskog method to solve the first two approximations in Knudsen´s parameter, we construct all the transport properties of the system within the framework of linear irreversible thermodynamics. This includes a systematic study of all possible cross effects (which, except for a few cases, were never treated in the literature) as well as the famous H-theorem. The equations of magneto-hydrodynamics for dilute plasmas, including the rathe...
Collective Modes of Chiral Kinetic Theory in Magnetic Field
Stephanov, Mikhail; Yin, Yi
2015-01-01
We study collective excitations in systems described by chiral kinetic theory in external magnetic field. We consider high-temperature weak-coupling plasma, as well as high-density Landau Fermi liquid with interaction not restricted to be weak. We show that chiral magnetic wave (CMW) emerges in hydrodynamic regime (at frequencies smaller than collision relaxation rate) and the CMW velocity is determined by thermodynamic properties only. We find that in a plasma of opposite chiralities, at frequencies smaller than the chirality-flipping rate, the CMW excitation turns into a vector-like diffusion mode. In the interacting Fermi liquid, the CMW turns into the Landau zero sound mode in the high-frequency collisionless regime.
Wakes in complex plasmas: A self-consistent kinetic theory
Kompaneets, Roman; Morfill, Gregor E.; Ivlev, Alexei V.
2016-06-01
In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.
Kinetic theory of thermotransport of polar semiconductors: Degenerate limit
Rangel-Huerta, A. [Facultad de Ciencias de la Computacion Benemerita, Universidad Autonoma de Puebla, 14 Sur y San Claudio C.U., Puebla 72570 (Mexico); Rodriguez-Meza, M.A. [Instituto Nacional de Investigaciones Nucleares, Apdo. Postal 18-1027, Mexico D.F. 11801 (Mexico)
2005-08-01
We develop a kinetic theory approach from the semiclassical Boltzmann transport equation for the thermotransport of electrons in degenerate polar semiconductors. The method of moments applied to the Boltzmann equation gives us a set of hydrodynamical equations which are closed up to thirteen relevant variables, including energy density, the stress tensor and the heat flux in the description. The closure of the balance equations is achieved by evaluating the higher order momenta, as well as the production terms, through a non equilibrium distribution function coming from the maximum entropy principle. We assume that electronoptical polar phonon interaction is the leading scattering process in order to obtain analytical expressions for both, the characteristic relaxation times and the usual thermoelectric coefficients. We also show that in this case the Onsager symmetry relationship is not satisfied. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Kinetic Theory of Positron-Impact Ionization in Gases
Boyle, G J; Cocks, D G; Dujko, S; White, R D
2016-01-01
A kinetic theory model is developed for positron-impact ionization (PII) with neutral, rarefied gases. Particular attention is given to the sharing of available energy between the post-ionization constituents. A simple model for the energy-partition function that qualitatively captures the physics of high-energy and near-threshold ionization is developed for PII, with free parameters that can be used to fit the model to experimental data. By applying the model to the measurements of Kover and Laricchia [1] for positrons in H2, the role of energy-partitioning in PII for positron thermalisation is studied. Although the overall thermalisation time is found to be relatively insensitive to the energy-partitioning, the mean energy profiles at certain times can differ by more than an order of magnitude for the various treatments of energy-partitioning. This can significantly impact the number and energy distribution of secondary electrons.
Szalay, Viktor
2015-05-07
A new ro-vibrational Hamiltonian operator, named gateway Hamiltonian operator, with exact kinetic energy term, Tˆ, is presented. It is in the Eckart frame and it is of the same form as Watson's normal coordinate Hamiltonian. However, the vibrational coordinates employed are not normal coordinates. The new Hamiltonian is shown to provide easy access to Eckart frame ro-vibrational Hamiltonians with exact Tˆ given in terms of any desired set of vibrational coordinates. A general expression of the Eckart frame ro-vibrational Hamiltonian operator is given and some of its properties are discussed.
A First-Principle Kinetic Theory of Meteor Plasma Formation
Dimant, Yakov; Oppenheim, Meers
2015-11-01
Every second millions of tiny meteoroids hit the Earth from space, vast majority too small to observe visually. However, radars detect the plasma they generate and use the collected data to characterize the incoming meteoroids and the atmosphere in which they disintegrate. This diagnostics requires a detailed quantitative understanding of formation of the meteor plasma. Fast-descending meteoroids become detectable to radars after they heat due to collisions with atmospheric molecules sufficiently and start ablating. The ablated material then collides into atmospheric molecules and forms plasma around the meteoroid. Reflection of radar pulses from this plasma produces a localized signal called a head echo. Using first principles, we have developed a consistent collisional kinetic theory of the near-meteoroid plasma. This theory shows that the meteoroid plasma develops over a length-scale close to the ion mean free path with a non-Maxwellian velocity distribution. The spatial distribution of the plasma density shows significant deviations from a Gaussian law usually employed in head-echo modeling. This analytical model will serve as a basis for more accurate quantitative interpretation of the head echo radar measurements. Work supported by NSF Grant 1244842.
Stochastic cooling of bunched beams from fluctuation and kinetic theory
Chattopadhyay, S.
1982-09-01
A theoretical formalism for stochastic phase-space cooling of bunched beams in storage rings is developed on the dual basis of classical fluctuation theory and kinetic theory of many-body systems in phase-space. The physics is that of a collection of three-dimensional oscillators coupled via retarded nonconservative interactions determined by an electronic feedback loop. At the heart of the formulation is the existence of several disparate time-scales characterizing the cooling process. Both theoretical approaches describe the cooling process in the form of a Fokker-Planck transport equation in phase-space valid up to second order in the strength and first order in the auto-correlation of the cooling signal. With neglect of the collective correlations induced by the feedback loop, identical expressions are obtained in both cases for the coherent damping and Schottky noise diffusion coefficients. These are expressed in terms of Fourier coefficients in a harmonic decomposition in angle of the generalized nonconservative cooling force written in canonical action-angle variables of the particles in six-dimensional phase-space. Comparison of analytic results to a numerical simulation study with 90 pseudo-particles in a model cooling system is presented.
Mei, Lijie; Wu, Xinyuan
2016-10-01
In general, extended Runge-Kutta-Nyström (ERKN) methods are more effective than traditional Runge-Kutta-Nyström (RKN) methods in dealing with oscillatory Hamiltonian systems. However, the theoretical analysis for ERKN methods, such as the order conditions, the symplectic conditions and the symmetric conditions, becomes much more complicated than that for RKN methods. Therefore, it is a bottleneck to construct high-order ERKN methods efficiently. In this paper, we first establish the ERKN group Ω for ERKN methods and the RKN group G for RKN methods, respectively. We then rigorously show that ERKN methods are a natural extension of RKN methods, that is, there exists an epimorphism η of the ERKN group Ω onto the RKN group G. This epimorphism gives a global insight into the structure of the ERKN group by the analysis of its kernel and the corresponding RKN group G. Meanwhile, we establish a particular mapping φ of G into Ω so that each image element is an ideal representative element of the congruence class in Ω. Furthermore, an elementary theoretical analysis shows that this map φ can preserve many structure-preserving properties, such as the order, the symmetry and the symplecticity. From the epimorphism η together with its section φ, we may gain knowledge about the structure of the ERKN group Ω via the RKN group G. In light of the theoretical analysis of this paper, we obtain high-order structure-preserving ERKN methods in an effective way for solving oscillatory Hamiltonian systems. Numerical experiments are carried out and the results are very promising, which strongly support our theoretical analysis presented in this paper.
Mei, Lijie, E-mail: bxhanm@126.com; Wu, Xinyuan, E-mail: xywu@nju.edu.cn
2016-10-15
In general, extended Runge–Kutta–Nyström (ERKN) methods are more effective than traditional Runge–Kutta–Nyström (RKN) methods in dealing with oscillatory Hamiltonian systems. However, the theoretical analysis for ERKN methods, such as the order conditions, the symplectic conditions and the symmetric conditions, becomes much more complicated than that for RKN methods. Therefore, it is a bottleneck to construct high-order ERKN methods efficiently. In this paper, we first establish the ERKN group Ω for ERKN methods and the RKN group G for RKN methods, respectively. We then rigorously show that ERKN methods are a natural extension of RKN methods, that is, there exists an epimorphism η of the ERKN group Ω onto the RKN group G. This epimorphism gives a global insight into the structure of the ERKN group by the analysis of its kernel and the corresponding RKN group G. Meanwhile, we establish a particular mapping φ of G into Ω so that each image element is an ideal representative element of the congruence class in Ω. Furthermore, an elementary theoretical analysis shows that this map φ can preserve many structure-preserving properties, such as the order, the symmetry and the symplecticity. From the epimorphism η together with its section φ, we may gain knowledge about the structure of the ERKN group Ω via the RKN group G. In light of the theoretical analysis of this paper, we obtain high-order structure-preserving ERKN methods in an effective way for solving oscillatory Hamiltonian systems. Numerical experiments are carried out and the results are very promising, which strongly support our theoretical analysis presented in this paper.
Normal Form for Families of Hamiltonian Systems
Zhi Guo WANG
2007-01-01
We consider perturbations of integrable Hamiltonian systems in the neighborhood of normally parabolic invariant tori. Using the techniques of KAM-theory we prove that there exists a canonical transformation that puts the Hamiltonian in normal form up to a remainder of weighted order 2d+1. And some dynamical consequences are obtained.
Kinetic theory the Chapman-Enskog solution of the transport equation for moderately dense gases
Brush, S G
1972-01-01
Kinetic Theory, Volume 3: The Chapman-Enskog Solution of the Transport Equation for Moderately Dense Gases describes the Chapman-Enskog solution of the transport equation for moderately dense gases. Topics covered range from the propagation of sound in monatomic gases to the kinetic theory of simple and composite monatomic gases and generalizations of the theory to higher densities. The application of kinetic theory to the determination of intermolecular forces is also discussed. This volume is divided into two sections and begins with an introduction to the work of Hilbert, Chapman, and Ensko
Thermal Transport in Crystals as a Kinetic Theory of Relaxons
Andrea Cepellotti
2016-10-01
Full Text Available Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still missing: Phonons, typically regarded as the relevant excitations for thermal transport, cannot be identified as the heat carriers when most scattering events conserve momentum and do not dissipate heat flux. This is the case for two-dimensional or layered materials at room temperature, or three-dimensional crystals at cryogenic temperatures. In this work, we show that the eigenvectors of the scattering matrix in the Boltzmann equation define collective phonon excitations, which are termed here “relaxons”. These excitations have well-defined relaxation times, directly related to heat-flux dissipation, and they provide an exact description of thermal transport as a kinetic theory of the relaxon gas. We show why Matthiessen’s rule is violated, and we construct a procedure for obtaining the mean free paths and relaxation times of the relaxons. These considerations are general and would also apply to other semiclassical transport models, such as the electronic Boltzmann equation. For heat transport, they remain relevant even in conventional crystals like silicon, but they are of the utmost importance in the case of two-dimensional materials, where they can revise, by several orders of magnitude, the relevant time and length scales for thermal transport in the hydrodynamic regime.
Thermal Transport in Crystals as a Kinetic Theory of Relaxons
Cepellotti, Andrea; Marzari, Nicola
2016-10-01
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still missing: Phonons, typically regarded as the relevant excitations for thermal transport, cannot be identified as the heat carriers when most scattering events conserve momentum and do not dissipate heat flux. This is the case for two-dimensional or layered materials at room temperature, or three-dimensional crystals at cryogenic temperatures. In this work, we show that the eigenvectors of the scattering matrix in the Boltzmann equation define collective phonon excitations, which are termed here "relaxons". These excitations have well-defined relaxation times, directly related to heat-flux dissipation, and they provide an exact description of thermal transport as a kinetic theory of the relaxon gas. We show why Matthiessen's rule is violated, and we construct a procedure for obtaining the mean free paths and relaxation times of the relaxons. These considerations are general and would also apply to other semiclassical transport models, such as the electronic Boltzmann equation. For heat transport, they remain relevant even in conventional crystals like silicon, but they are of the utmost importance in the case of two-dimensional materials, where they can revise, by several orders of magnitude, the relevant time and length scales for thermal transport in the hydrodynamic regime.
New aspects of plasma sheet dynamics - MHD and kinetic theory
H. Wiechen
Full Text Available Magnetic reconnection is a process of fundamental importance for the dynamics of the Earth's plasma sheet. In this context, the development of thin current sheets in the near-Earth plasma sheet is a topic of special interest because they could be a possible cause of microscopic fluctuations acting as collective non-idealness from a macroscopic point of view. Simulations of the near-Earth plasma sheet including boundary perturbations due to localized inflow through the northern (or southern plasma sheet boundary show developing thin current sheets in the near-Earth plasma sheet about 810 R_{E} tailwards of the Earth. This location is largely independent from the localization of the perturbation. The second part of the paper deals with the problem of the macroscopic non-ideal consequences of microscopic fluctuations. A new model is presented that allows the quantitative calculation of macroscopic non-idealness without considering details of microscopic instabilities or turbulence. This model is only based on the assumption of a strongly fluctuating, mixing dynamics on microscopic scales in phase space. The result of this approach is an expression for anomalous non-idealness formally similar to the Krook resistivity but now describing the macroscopic consequences of collective microscopic fluctuations, not of collisions.
Key words. Magnetospheric physics (plasma sheet · Space plasma physics (kinetic and MHD theory; magnetic reconnection
Mesoscopic Kinetic Basis of Macroscopic Chemical Thermodynamics: A Mathematical Theory
Ge, Hao
2016-01-01
From a mathematical model that describes a complex chemical kinetic system of $N$ species and $M$ elementrary reactions in a rapidly stirred vessel of size $V$ as a Markov process, we show that a macroscopic chemical thermodynamics emerges as $V\\rightarrow\\infty$. The theory is applicable to linear and nonlinear reactions, closed systems reaching chemical equilibrium, or open, driven systems approaching to nonequilibrium steady states. A generalized mesoscopic free energy gives rise to a macroscopic chemical energy function $\\varphi^{ss}(\\vx)$ where $\\vx=(x_1,\\cdots,x_N)$ are the concentrations of the $N$ chemical species. The macroscopic chemical dynamics $\\vx(t)$ satisfies two emergent laws: (1) $(\\rd/\\rd t)\\varphi^{ss}[\\vx(t)]\\le 0$, and (2)$(\\rd/\\rd t)\\varphi^{ss}[\\vx(t)]=\\text{cmf}(\\vx)-\\sigma(\\vx)$ where entropy production rate $\\sigma\\ge 0$ represents the sink for the chemical energy, and chemical motive force $\\text{cmf}\\ge 0$ is non-zero if the system is driven under a sustained nonequilibrium chemos...
Lu, K Q; Li, Z P; Yao, J M; Meng, J
2015-01-01
We report the first global study of dynamic correlation energies (DCEs) associated with rotational motion and quadrupole shape vibrational motion in a covariant energy density functional (CEDF) for 575 even-even nuclei with proton numbers ranging from $Z=8$ to $Z=108$ by solving a five-dimensional collective Hamiltonian, the collective parameters of which are determined from triaxial relativistic mean-field plus BCS calculation using the PC-PK1 force. After taking into account these beyond mean-field DCEs, the root-mean-square (rms) deviation with respect to nuclear masses is reduced significantly down to 1.14 MeV, which is smaller than those of other successful CEDFs: NL3* (2.96 MeV), DD-ME2 (2.39 MeV), DD-ME$\\delta$ (2.29 MeV) and DD-PC1 (2.01 MeV). Moreover, the rms deviation for two-nucleon separation energies is reduced by $\\sim34\\%$ in comparison with cranking prescription.
Skurnick, Ronald; Davi, Charles; Skurnick, Mia
2005-01-01
Since 1952, several well-known graph theorists have proven numerous results regarding Hamiltonian graphs. In fact, many elementary graph theory textbooks contain the theorems of Ore, Bondy and Chvatal, Chvatal and Erdos, Posa, and Dirac, to name a few. In this note, the authors state and prove some propositions of their own concerning Hamiltonian…
Wang, Xiao-Chuan; Freed, Karl F.
1987-03-01
The effective valence shell Hamiltonian (Hv) of S2 is calculated as a function of internuclear distance using quasidegenerate many-body perturbation theory with the full valence space spanned by eight valence orbitals. Calculated potential curves and excitation energies for several valence states are in good agreement with experiment and are compared with configuration interaction calculations using the same primitive basis. In order to test assumptions of semiempirical theories, we also perform a more approximate calculation of Hv in which the valence space is constructed as the union of the atomic valence spaces with the atomic orbitals taken from atomic SCF calculations. A new and important feature of this approximate, correlated Hv is the use of optimized valence and excited orbitals as determined from a constrained SCF procedure. The matrix elements of this approximate, correlated Hv are transformed to the original nonorthogonal atomic valence basis, and their bond length dependences are fit with simple analytical functions. Some calculated Hv matrix elements agree with the forms commonly postulated for semiempirical integrals, while others display quite different behavior. An example of the latter are the one-center, two-electron integrals which depend significantly on bond length in marked contrast to semiempirical theories which assume them to be bond length independent.
Kinetic Theory of Instability-Enhanced Collisional Effects
Baalrud, Scott D.
2009-11-01
A generalization of the Lenard-Balescu collision operator is derived which accounts for the scattering of particles by instability amplified fluctuations that originate from the thermal motion of discrete particles (in contrast to evoking a fluctuation level externally, as is done in quasilinear kinetic theory) [1]. Emphasis is placed on plasmas with convective instabilities. It is shown that an instability-enhanced collective response results which can be the primary mechanism for scattering particles, being orders of magnitude more frequent than conventional Coulomb collisions, even though the fluctuations are in a linear growth phase. The resulting collision operator is shown to obey conservation laws (energy, momentum, and density), Galilean invariance, and the Boltzmann H-theorem. It has the property that Maxwellian is the unique equilibrium distribution function; again in contrast to weak turbulence or quasilinear theories. Instability-enhanced collisional effects can dominate particle scattering and cause strong frictional forces. For example, this theory has been applied to two outstanding problems: Langmuir's paradox [2] and determining Bohm's criterion for plasmas with multiple ion species [3]. Langmuir's paradox is a measurement of anomalous electron scattering rapidly establishing a Maxwellian distribution in gas discharges with low temperature and pressure. This may be explained by instability-enhanced scattering in the plasma-boundary transition region (presheath) where convective ion-acoustic instabilities are excited. Bohm's criterion for multiple ion species is a single condition that the ion fluid speeds must obey at the sheath edge; but it is insufficient to determine the speed of individual species. It is shown that an instability-enhanced collisional friction, due to streaming instabilities in the presheath, determines this criterion.[4pt] [1] S.D. Baalrud, J.D. Callen, and C.C. Hegna, Phys. Plasmas 15, 092111 (2008).[0pt] [2] S.D. Baalrud, J
Gauge-ready formulation of the cosmological kinetic theory in generalized gravity theories
Hwang, J
2002-01-01
We present cosmological perturbations of kinetic components based on relativistic Boltzmann equations in the context of generalized gravity theories. Our general theory considers an arbitrary number of scalar fields generally coupled with the gravity, an arbitrary number of mutually interacting hydrodynamic fluids, and components described by the relativistic Boltzmann equations like massive/massless collisionless particles and the photon. The model includes the general background spatial curvature and the cosmological constant. We consider three different types of perturbations, and all the scalar-type perturbation equations are arranged in a gauge-ready form so that one can implement easily the convenient gauge conditions depending on the situation. In the numerical calculation of the Boltzmann equations we found two new gauge conditions (the uniform-expansion gauge and the uniform-curvature gauge) which show better behavior than the previously employed gauge conditions in the literature. In particular, we ...
Unified Hamiltonian for conducting polymers
Leitão Botelho, André; Shin, Yongwoo; Li, Minghai; Jiang, Lili; Lin, Xi
2011-11-01
Two transferable physical parameters are incorporated into the Su-Schrieffer-Heeger Hamiltonian to model conducting polymers beyond polyacetylene: the parameter γ scales the electron-phonon coupling strength in aromatic rings and the other parameter ɛ specifies the heterogeneous core charges. This generic Hamiltonian predicts the fundamental band gaps of polythiophene, polypyrrole, polyfuran, poly-(p-phenylene), poly-(p-phenylene vinylene), and polyacenes, and their oligomers of all lengths, with an accuracy exceeding time-dependent density functional theory. Its computational costs for moderate-length polymer chains are more than eight orders of magnitude lower than first-principles approaches.
The Second Stokes Problem with Specular - Diffusive Boundary Conditions in Kinetic Theory
Akimova, V A; Yushkanov, A A
2012-01-01
The second Stokes problem with specular - diffusive boundary conditions of the kinetic theory is considered. The new method of the decision of the boundary problems of the kinetic theory is applied. The method allows to receive the decision with any degree of accuracy. At the basis of a method lays the idea of representation of a boundary condition on distribution function in the form of a source in the kinetic equation. By means of integrals Fourier the kinetic equation with a source is reduced to the integral equation of Fredholm type of the second kind. The decision is received in the form of Neumann's series.
Incorporation of New Information in an Approximate Hamiltonian
Viazminsky, C P
2002-01-01
Additional information about the eigenvalues and eigenvectors of a physical system demands extension of the effective Hamiltonian in use. In this work we extend the effective Hamiltonian that describes partially a physical system so that the new Hamiltonian comprises, in addition to the information in the old Hamiltonian, new information, available by means of experiment or theory. A simple expression of the enlarged Hamiltonian, which does not involve matrix inversion, is obtained. It is also shown that the Lee-Suzuki transformation effectively put the initial Hamiltonian in a diagonal block form.
Salhoumi, A.; Galenko, P. K.
2017-04-01
Rapidly moving solid-liquid interface is treated analytically and numerically. Derivation and qualitative analysis of interface propagation kinetics is presented. Quantitative predictions of solutions, which follow from the Kinetic Rate Theory and the solution of Gibbs-Thomson-type equation, are compared with Molecular Dynamics simulation data (MD-data) on crystallization and melting of fcc-lattice of nickel. It is shown in the approximation of a linear behavior of the interface velocity versus undercooling that the Gibbs-Thomson-type equation and kinetic rate theory describe MD-data well enough, in the range of small growth velocity and within the range of relatively small undercooling, with a relative error for the obtained values of kinetic coefficient of the order 1.1%. Within the small-and long range of undercooling, in nonlinear behavior of the interface velocity versus undercooling, the kinetic rate theory disagrees sharply with MD-data, qualitatively and quantitatively, unlike to the Gibbs-Thomson-type equation which is in a good agreement with MD-data within the whole range of undercooling and crystal growth velocity.
First principles of Hamiltonian medicine.
Crespi, Bernard; Foster, Kevin; Úbeda, Francisco
2014-05-19
We introduce the field of Hamiltonian medicine, which centres on the roles of genetic relatedness in human health and disease. Hamiltonian medicine represents the application of basic social-evolution theory, for interactions involving kinship, to core issues in medicine such as pathogens, cancer, optimal growth and mental illness. It encompasses three domains, which involve conflict and cooperation between: (i) microbes or cancer cells, within humans, (ii) genes expressed in humans, (iii) human individuals. A set of six core principles, based on these domains and their interfaces, serves to conceptually organize the field, and contextualize illustrative examples. The primary usefulness of Hamiltonian medicine is that, like Darwinian medicine more generally, it provides novel insights into what data will be productive to collect, to address important clinical and public health problems. Our synthesis of this nascent field is intended predominantly for evolutionary and behavioural biologists who aspire to address questions directly relevant to human health and disease.
HAMILTONIAN MECHANICS ON K(A)HLER MANIFOLDS
无
2006-01-01
Using the mechanical principle, the theory of modern geometry and advanced calculus, Hamiltonian mechanics was generalized to Kahler manifolds, and the Hamiltonian mechanics on Kahler manifolds was established. Then the complex mathematical aspect of Hamiltonian vector field and Hamilton's equations was obtained, and so on.
Introduction to thermodynamics of spin models in the Hamiltonian limit
Berche, B; Berche, Bertrand; Lopez, Alexander
2006-01-01
A didactic description of the thermodynamic properties of classical spin systems is given in terms of their quantum counterpart in the Hamiltonian limit. Emphasis is on the construction of the relevant Hamiltonian, and the calculation of thermal averages is explicitly done in the case of small systems described, in Hamiltonian field theory, by small matrices.
Spinor-Like Hamiltonian for Maxwellian Optics
Kulyabov D.S.
2016-01-01
Conclusions. For Maxwell equations in the Dirac-like form we can expand research methods by means of quantum field theory. In this form, the connection between the Hamiltonians of geometric, beam and Maxwellian optics is clearly visible.
A Student's Guide to Lagrangians and Hamiltonians
Hamill, Patrick
2013-11-01
Part I. Lagrangian Mechanics: 1. Fundamental concepts; 2. The calculus of variations; 3. Lagrangian dynamics; Part II. Hamiltonian Mechanics: 4. Hamilton's equations; 5. Canonical transformations: Poisson brackets; 6. Hamilton-Jacobi theory; 7. Continuous systems; Further reading; Index.
Hamiltonian Algorithm Sound Synthesis
大矢, 健一
2013-01-01
Hamiltonian Algorithm (HA) is an algorithm for searching solutions is optimization problems. This paper introduces a sound synthesis technique using Hamiltonian Algorithm and shows a simple example. "Hamiltonian Algorithm Sound Synthesis" uses phase transition effect in HA. Because of this transition effect, totally new waveforms are produced.
Bravetti, Alessandro, E-mail: alessandro.bravetti@iimas.unam.mx [Instituto de Investigaciones en Matemáticas Aplicadas y en Sistemas, Universidad Nacional Autónoma de México, A. P. 70543, México, DF 04510 (Mexico); Cruz, Hans, E-mail: hans@ciencias.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, A. P. 70543, México, DF 04510 (Mexico); Tapias, Diego, E-mail: diego.tapias@nucleares.unam.mx [Facultad de Ciencias, Universidad Nacional Autónoma de México, A.P. 70543, México, DF 04510 (Mexico)
2017-01-15
In this work we introduce contact Hamiltonian mechanics, an extension of symplectic Hamiltonian mechanics, and show that it is a natural candidate for a geometric description of non-dissipative and dissipative systems. For this purpose we review in detail the major features of standard symplectic Hamiltonian dynamics and show that all of them can be generalized to the contact case.
Hamiltonian formulation of guiding center motion
Stern, D. P.
1971-01-01
The nonrelativistic guiding center motion of a charged particle in a static magnetic field is derived using the Hamiltonian formalism. By repeated application of first-order canonical perturbation theory, the first two adiabatic invariants and their averaged Hamiltonians are obtained, including the first-order correction terms. Other features of guiding center theory are also given, including lowest order drifts and the flux invariant.
Tidal wave in $^{102}$Pd: An extended five-dimensional collective Hamiltonian description
Wang, Y Y; Chen, Q B; Zhang, S Q; Song, C Y
2016-01-01
The five-dimensional collective Hamiltonian based on the covariant density functional theory is applied to investigate the observed tidal wave mode in the yrast band of $^{102}$Pd. The energy spectra, the relations between the spin and the rotational frequency, and the ratios of $B(E2)/\\mathcal{J}(I)$ in the yrast band are well reproduced by introducing the empirical $ab$ formula for the moments of inertia. This $ab$ formula is related to the fourth order effect of collective momentum in the collective Hamiltonian. It is also shown that the shape evolution in the tidal wave is determined microscopically by the competition between the rotational kinetic energy and the collective potential in the framework of the collective Hamiltonian.
Farantos, Stavros C
2014-01-01
This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.
Dasari, Nagamalleswararao; Mondal, Wasim Raja; Zhang, Peng; Moreno, Juana; Jarrell, Mark; Vidhyadhiraja, N. S.
2016-09-01
The dynamical mean field theory (DMFT) has emerged as one of the most important frameworks for theoretical investigations of strongly correlated lattice models and real material systems. Within DMFT, a lattice model can be mapped onto the problem of a magnetic impurity embedded in a self-consistently determined bath. The solution of this impurity problem is the most challenging step in this framework. The available numerically exact methods such as quantum Monte Carlo, numerical renormalization group or exact diagonalization are naturally unbiased and accurate, but are computationally expensive. Thus, approximate methods, based e.g. on diagrammatic perturbation theory have gained substantial importance. Although such methods are not always reliable in various parameter regimes such as in the proximity of phase transitions or for strong coupling, the advantages they offer, in terms of being computationally inexpensive, with real frequency output at zero and finite temperatures, compensate for their deficiencies and offer a quick, qualitative analysis of the system behavior. In this work, we have developed such a method, that can be classified as a multi-orbital iterated perturbation theory (MO-IPT) to study N-fold degenerate and non degenerate Anderson impurity models. As applications of the solver, we have embedded the MO-IPT within DMFT and explored lattice models like the single orbital Hubbard model, covalent band insulator and the multi-orbital Hubbard model for density-density type interactions in different parameter regimes. The Hund's coupling effects in case of multiple orbitals is also studied. The limitations and quality of results are gauged through extensive comparison with data from the numerically exact continuous time quantum Monte Carlo method (CTQMC). In the case of the single orbital Hubbard model, covalent band insulators and non degenerate multi-orbital Hubbard models, we obtained an excellent agreement between the Matsubara self-energies of MO
[Description of aging dogs and fruit flies based on the kinetic theory].
Viktorov, A A; Gladkikh, V D; Morozova, E E
2017-01-01
The aim of the study is to assess the adequacy of model representations, accepted in the kinetic theory of aging of living systems, the analysis of the experimental data obtained on dogs and fruit flies. The work is illustrated by applying the need to develop a mathematical model of the kinetic theory of aging to describe the probability density of death, probability of death, the average duration of life of the considered biological systems in the natural conditions of existence, as well as for dogs with limited time and chronic RA-diciannove impact, and for Drosophila - high external temperature. Op-defined kinetic equation of aging and their parameters.
Garattini, Remo [Univ. degli Studi di Bergamo, Dalmine (Italy). Dept. of Engineering and Applied Sciences; I.N.F.N., Sezione di Milano, Milan (Italy); De Laurentis, Mariafelicia [Tomsk State Pedagogical Univ. (Russian Federation). Dept. of Theoretical Physics; INFN, Sezione di Napoli (Italy); Complutense Univ. di Monte S. Angelo, Napoli (Italy)
2017-01-15
In the framework of a Varying Speed of Light theory, we study the eigenvalues associated with the Wheeler-DeWitt equation representing the vacuum expectation values associated with the cosmological constant. We find that the Wheeler-DeWitt equation for the Friedmann-Lemaitre-Robertson-Walker metric is completely equivalent to a Sturm-Liouville problem provided that the related eigenvalue and the cosmological constant be identified. The explicit calculation is performed with the help of a variational procedure with trial wave functionals related to the Bessel function of the second kind K{sub ν}(x). After having verified that in ordinary General Relativity no eigenvalue appears, we find that in a Varying Speed of Light theory this is not the case. Nevertheless, instead of a single eigenvalue, we discover the existence of a family of eigenvalues associated to a negative power of the scale. A brief comment on what happens at the inflationary scale is also included. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
A Hamiltonian approach to Thermodynamics
Baldiotti, M.C., E-mail: baldiotti@uel.br [Departamento de Física, Universidade Estadual de Londrina, 86051-990, Londrina-PR (Brazil); Fresneda, R., E-mail: rodrigo.fresneda@ufabc.edu.br [Universidade Federal do ABC, Av. dos Estados 5001, 09210-580, Santo André-SP (Brazil); Molina, C., E-mail: cmolina@usp.br [Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Av. Arlindo Bettio 1000, CEP 03828-000, São Paulo-SP (Brazil)
2016-10-15
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.
Kinetic Theory for Electrodic Phase Transitions: The Voltammogram
1994-05-04
Electrochimie , Universit6 P. et M. Curie 75005 Paris, FRANCE Reproduction in whole, or in part, is permitted for any purpose of the United States Government...P. TURQ LABORATOIRE DE ELECTROCHIMIE UNIVERSITt P. ET M. CURIE 75005 PARIS, FRANCE /home/blum/daie/kinetS.tex March 3, 1994 Abstract In recent papers
James Clerk Maxwell and the Kinetic Theory of Gases: A Review Based on Recent Historical Studies
Brush, Stephen G.
1971-01-01
Maxwell's four major papers and some shorter publications relating to kinetic theory and statistical mechanics are discussed in the light of subsequent research. Reviews Maxwell's ideas on such topics as velocity, distribution law, the theory of heat conduction, the mechanism of the radiometer effect, the ergodic hypothesis, and his views on the…
Non-equilibrium reacting gas flows kinetic theory of transport and relaxation processes
Nagnibeda, Ekaterina; Nagnibeda, Ekaterina
2009-01-01
This volume develops the kinetic theory of transport phenomena and relaxation processes in the flows of reacting gas mixtures. The theory is applied to the modeling of non-equilibrium flows behind strong shock waves, in the boundary layer, and in nozzles.
Marcus Theory: Thermodynamics CAN Control the Kinetics of Electron Transfer Reactions
Silverstein, Todd P.
2012-01-01
Although it is generally true that thermodynamics do not influence kinetics, this is NOT the case for electron transfer reactions in solution. Marcus Theory explains why this is so, using straightforward physical chemical principles such as transition state theory, Arrhenius' Law, and the Franck-Condon Principle. Here the background and…
Hamiltonian mechanics of stochastic acceleration.
Burby, J W; Zhmoginov, A I; Qin, H
2013-11-08
We show how to find the physical Langevin equation describing the trajectories of particles undergoing collisionless stochastic acceleration. These stochastic differential equations retain not only one-, but two-particle statistics, and inherit the Hamiltonian nature of the underlying microscopic equations. This opens the door to using stochastic variational integrators to perform simulations of stochastic interactions such as Fermi acceleration. We illustrate the theory by applying it to two example problems.
Effective Floquet Hamiltonian for spin = 1 in magic angle spinning NMR using contact transformation
Manoj Kumar Pandey; Mangala Sunder Krishnan
2007-09-01
Contact transformation is an operator transformation method in time-independent perturbation theory which is used successfully in molecular spectroscopy to obtain an effective Hamiltonian. Floquet theory is used to transform the periodic time-dependent Hamiltonian, to a time-independent Floquet Hamiltonian. In this article contact transformation method has been used to get the analytical representation of Floquet Hamiltonian for quadrupolar nuclei with spin = 1 in the presence of an RF field and first order quadrupolar interaction in magic angle spinning NMR experiments. The eigenvalues of contact transformed Hamiltonian as well as Floquet Hamiltonian have been calculated and a comparison is made between the eigenvalues obtained using the two Hamiltonians.
Horwitz, Lawrence; Zion, Yossi Ben; Lewkowicz, Meir;
2007-01-01
The characterization of chaotic Hamiltonian systems in terms of the curvature associated with a Riemannian metric tensor in the structure of the Hamiltonian is extended to a wide class of potential models of standard form through definition of a conformal metric. The geodesic equations reproduce ...... results in (energy dependent) criteria for unstable behavior different from the usual Lyapunov criteria. We discuss some examples of unstable Hamiltonian systems in two dimensions....
Non linear prompt neutron kinetics in multigroup diffusion theory
Ghatak, Ajoy Kumar
1963-06-15
It is shown that in the usual point kinetics formulation of the Fuch's model the assumption that the basic quantity is the ratio of prompt negative temperature coefficient to prompt neutron lifetime is correct in the limit that the higher mode effects can be neglected. The criticality calculation needed to calculate this coefficient is defined. The effect on the Fuch's model when the heat capacity and temperature coefficient vary linearly with temperature and delayed neutrons are taken into account is considered. The higher mode contributions in the presence of temperature feed-back effects are estimated. A method for calculating the space-dependent effects in non-linear kinetics is outlined. An analysis of the transient behavior of the TREAT reactor is also given. (C.E.S.)
Functional integral approach to the kinetic theory of inhomogeneous systems
Fouvry, Jean-Baptiste; Chavanis, Pierre-Henri; Pichon, Christophe
2016-10-01
We present a derivation of the kinetic equation describing the secular evolution of spatially inhomogeneous systems with long-range interactions, the so-called inhomogeneous Landau equation, by relying on a functional integral formalism. We start from the BBGKY hierarchy derived from the Liouville equation. At the order 1 / N, where N is the number of particles, the evolution of the system is characterised by its 1-body distribution function and its 2-body correlation function. Introducing associated auxiliary fields, the evolution of these quantities may be rewritten as a traditional functional integral. By functionally integrating over the 2-body autocorrelation, one obtains a new constraint connecting the 1-body DF and the auxiliary fields. When inverted, this constraint allows us to obtain the closed non-linear kinetic equation satisfied by the 1-body distribution function. This derivation provides an alternative to previous methods, either based on the direct resolution of the truncated BBGKY hierarchy or on the Klimontovich equation. It may turn out to be fruitful to derive more accurate kinetic equations, e.g., accounting for collective effects, or higher order correlation terms.
Continuous finite element methods for Hamiltonian systems
无
2007-01-01
By applying the continuous finite element methods of ordinary differential equations, the linear element methods are proved having second-order pseudo-symplectic scheme and the quadratic element methods are proved having third-order pseudosymplectic scheme respectively for general Hamiltonian systems, and they both keep energy conservative. The finite element methods are proved to be symplectic as well as energy conservative for linear Hamiltonian systems. The numerical results are in agreement with theory.
Collective learning modeling based on the kinetic theory of active particles
Burini, D.; De Lillo, S.; Gibelli, L.
2016-03-01
This paper proposes a systems approach to the theory of perception and learning in populations composed of many living entities. Starting from a phenomenological description of these processes, a mathematical structure is derived which is deemed to incorporate their complexity features. The modeling is based on a generalization of kinetic theory methods where interactions are described by theoretical tools of game theory. As an application, the proposed approach is used to model the learning processes that take place in a classroom.
On the microscopic nature of dissipative effects in special relativistic kinetic theory
Garcia-Perciante, A L; Garcia-Colin, L S
2010-01-01
A microscopic formulation of the definition of both the heat flux and the viscous stress tensor is proposed in the framework of kinetic theory for relativistic gases emphasizing on the physical nature of such fluxes. A Lorentz transformation is introduced as the link between the laboratory and local comoving frames and thus between molecular and chaotic velocities. With such transformation, the dissipative effects can be identified as the averages of the chaotic kinetic energy and the momentum flux out of equilibrium, respectively. Within this framework, a kinetic foundation of the ensuing transport equations for the relativistic gas is achieved. To our knowledge, this result is completely novel.
Nonperturbative embedding for highly nonlocal Hamiltonians
Subaşı, Yiǧit; Jarzynski, Christopher
2016-07-01
The need for Hamiltonians with many-body interactions arises in various applications of quantum computing. However, interactions beyond two-body are difficult to realize experimentally. Perturbative gadgets were introduced to obtain arbitrary many-body effective interactions using Hamiltonians with at most two-body interactions. Although valid for arbitrary k -body interactions, their use is limited to small k because the strength of interaction is k th order in perturbation theory. In this paper we develop a nonperturbative technique for obtaining effective k -body interactions using Hamiltonians consisting of at most l -body interactions with l effect of this procedure is shown to be equivalent to evolving the system with the original nonlocal Hamiltonian. This technique does not suffer from the aforementioned shortcoming of perturbative methods and requires only one ancilla qubit for each k -body interaction irrespective of the value of k . It works best for Hamiltonians with a few many-body interactions involving a large number of qubits and can be used together with perturbative gadgets to embed Hamiltonians of considerable complexity in proper subspaces of two-local Hamiltonians. We describe how our technique can be implemented in a hybrid (gate-based and adiabatic) as well as solely adiabatic quantum computing scheme.
Kinetics of a Multilamellar Lipid Vesicle Ripening: Simulation and Theory.
Xu, Rui; He, Xuehao
2016-03-10
Lipid vesicle ripening via unimolecular diffusion and exchange greatly influences the evolution of complex vesicle structure. However, this behavior is difficult to capture using conventional experimental technology and molecular simulation. In the present work, the ripening of a multilamellar lipid vesicle (MLV) is effectively explored using a mesoscale coarse-grained molecular model. The simulation reveals that a small MLV evolves into a unilamellar vesicle over a very long time period. In this process, only the outermost bilayer inflates, and the inner bilayers shrink. With increasing MLV size, the ripening process becomes complex and depends on competition between a series of adjacent bilayers in the MLV. To understand the diffusion behavior of the unimolecule, the potentials of mean force (PMFs) of a single lipid molecule across unilamellar vesicles with different sizes are calculated. It is found that the PMF of lipid dissociation from the inner layer is different than that of the outer layer, and the dissociation energy barrier sensitively depends on the curvature of the bilayer. A kinetics theoretical model of MLV ripening that considers the lipid dissociation energy for curved bilayers is proposed. The model successfully interprets the MLV ripening process with various numbers of bilayers and shows potential to predict the ripening kinetics of complex lipid vesicles.
Theory of below-threshold kinetic electron emission
Tiwald, P; Lemell, Ch; Wachter, G; Burgdoerfer, J, E-mail: paul@dollywood.itp.tuwien.ac.at [Institute for Theoretical Physics, Vienna University of Technology, Wiedner Hauptstrae 8-10, A-1040 Vienna (Austria)
2010-11-01
We investigate the electron emission from clean monotonically flat crystalline aluminum surfaces due to the impact of rare gas atoms at the surface under grazing angles of incidence. Recent improvements of experimental methods allowed for the first time the measurement of electron yields as small as {gamma} {approx} 0.01 electrons/projectile. Using these methods kinetic electron emission (KE) was found for projectile velocities well below the classical threshold vth for KE, the minimum velocity a projectile has to have in order to transfer in a binary collision enough momentum to an electron at the Fermi edge (with k = k{sub F}) to overcome the surface potential. Quantum mechanical effects smear out the Fermi edge creating electrons with momenta above k{sub F}. We present a calculation of {gamma} in the below threshold region within the framework of a classical trajectory Monte Carlo simulation in which special emphasis is put on the description of the projectile trajectory and on an accurate determination of the momentum distribution, i.e. the Compton profile of the surface electronic structure. We employ different methods for calculating the electronic structure and study its influence on. We find that realistic momentum distributions can account for kinetic electron emission in the below threshold region.
Nieto, J.
2016-03-01
The learning phenomena, their complexity, concepts, structure, suitable theories and models, have been extensively treated in the mathematical literature in the last century, and [4] contains a very good introduction to the literature describing the many approaches and lines of research developed about them. Two main schools have to be pointed out [5] in order to understand the two -not exclusive- kinds of existing models: the stimulus sampling models and the stochastic learning models. Also [6] should be mentioned as a survey where two methods of learning are pointed out, the cognitive and the social, and where the knowledge looks like a mathematical unknown. Finally, as the authors do, we refer to the works [9,10], where the concept of population thinking was introduced and which motivate the game theory rules as a tool (both included in [4] to develop their theory) and [7], where the ideas of developing a mathematical kinetic theory of perception and learning were proposed.
Hamiltonian dynamics of extended objects
Capovilla, R [Departamento de FIsica, Centro de Investigacion y de Estudios Avanzados del IPN, Apdo Postal 14-740, 07000 Mexico, DF (Mexico); Guven, J [School of Theoretical Physics, Dublin Institute for Advanced Studies, 10 Burlington Road, Dublin 4 (Ireland); Rojas, E [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apdo Postal 70-543, 04510 Mexico, DF (Mexico)
2004-12-07
We consider relativistic extended objects described by a reparametrization-invariant local action that depends on the extrinsic curvature of the worldvolume swept out by the object as it evolves. We provide a Hamiltonian formulation of the dynamics of such higher derivative models which is motivated by the ADM formulation of general relativity. The canonical momenta are identified by looking at boundary behaviour under small deformations of the action; the relationship between the momentum conjugate to the embedding functions and the conserved momentum density is established. The canonical Hamiltonian is constructed explicitly; the constraints on the phase space, both primary and secondary, are identified and the role they play in the theory is described. The multipliers implementing the primary constraints are identified in terms of the ADM lapse and shift variables and Hamilton's equations are shown to be consistent with the Euler-Lagrange equations.
Diagonalization of Hamiltonian; Diagonalization of Hamiltonian
Garrido, L. M.; Pascual, P.
1960-07-01
We present a general method to diagonalized the Hamiltonian of particles of arbitrary spin. In particular we study the cases of spin 0,1/2, 1 and see that for spin 1/2 our transformation agrees with Foldy's and obtain the expression for different observables for particles of spin C and 1 in the new representation. (Author) 7 refs.
KINETIC THEORY OF PLASMA WAVES: Part II: Homogeneous Plasma
Westerhof, E.
2010-01-01
The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold
Kinetic theory of plasma waves: Part II homogeneous plasma
Westerhof, E.
2000-01-01
The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold
Kinetic theory of plasma waves - Part II: Homogeneous plasma
Westerhof, E.
2008-01-01
The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves axe discussed in the limit of the cold
Kinetic theory of plasma waves: Part II homogeneous plasma
Westerhof, E.
2000-01-01
The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold
KINETIC THEORY OF PLASMA WAVES: Part II: Homogeneous Plasma
Westerhof, E.
2010-01-01
The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold
Kinetic theory of plasma waves - Part II: Homogeneous plasma
Westerhof, E.
2008-01-01
The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves axe discussed in the limit of the cold
From the Kinetic Theory of Gases to Continuum Mechanics
Golse, François
2010-01-01
Recent results on the fluid dynamic limits of the Boltzmann equation based on the DiPerna-Lions theory of renormalized solutions are reviewed in this paper, with an emphasis on regimes where the velocity field behaves to leading order like that of an incompressible fluid with constant density.
Kinetic theory and thermodynamics of template-directed copolymerization
Gaspard, Pierre
2017-02-01
Template-directed copolymerization is the fundamental process for the replication, transcription, and translation of genetic information. The copy of the template sequence is grown by the attachment of monomers with a molecular machine. The long-time kinetics of such processes is exactly solvable in terms of iterated function systems. This method determines the effects of sequence heterogeneity and replication errors on the growth of the copy and the statistical properties of its sequence. In particular, a transition can occur between linear and sublinear growth in time of the copy. In the linear regime, the local growth velocity along the template may have a fractal distribution. Furthermore, the growth can be driven around equilibrium by the entropic effect of replication errors in an adverse free-energy landscape.
The Gaussian Radial Basis Function Method for Plasma Kinetic Theory
Hirvijoki, Eero; Belli, Emily; Embréus, Ola
2015-01-01
A fundamental macroscopic description of a magnetized plasma is the Vlasov equation supplemented by the nonlinear inverse-square force Fokker-Planck collision operator [Rosenbluth et al., Phys. Rev., 107, 1957]. The Vlasov part describes advection in a six-dimensional phase space whereas the collision operator involves friction and diffusion coefficients that are weighted velocity-space integrals of the particle distribution function. The Fokker-Planck collision operator is an integro-differential, bilinear operator, and numerical discretization of the operator is far from trivial. In this letter, we describe a new approach to discretize the entire kinetic system based on an expansion in Gaussian Radial Basis functions (RBFs). This approach is particularly well-suited to treat the collision operator because the friction and diffusion coefficients can be analytically calculated. Although the RBF method is known to be a powerful scheme for the interpolation of scattered multidimensional data, Gaussian RBFs also...
Kinetic theory analysis of electron attachment cooling in oxygen
Skullerud, H.R. (Norwegian Inst. of Tech., Trondheim (Norway))
1983-01-01
The attachment cooling effect observed by Hegerberg and Crompton (1983) has been analysed theoretically and numerically in a Boltzmann equation eigenvalue approach. The effect is highly sensitive to the shape and magnitude of the rotational excitation cross sections. When due account is taken of the rotational excitations associated with the (O/sub 2//sup -/) negative ion resonances, good agreement between theory and experiment can be obtained with reasonable input cross-section data.
Subjects great and small: Maxwell on Saturn's rings and kinetic theory.
Garber, Elizabeth
2008-05-28
Since 1890, James Clerk Maxwell's reputation has rested upon his theory of electromagnetism. However, during his lifetime he was recognized 'as the leading molecular scientist' of his generation. We will explore the foundation of his significance before 1890 using his work on the stability of Saturn's rings and the development of his kinetic theory of gases, and then briefly discuss the grounds for the change of his reputation.
A simple theory of motor protein kinetics and energetics. II.
Qian, H
2000-01-10
A three-state stochastic model of motor protein [Qian, Biophys. Chem. 67 (1997) pp. 263-267] is further developed to illustrate the relationship between the external load on an individual motor protein in aqueous solution with various ATP concentrations and its steady-state velocity. A wide variety of dynamic motor behavior are obtained from this simple model. For the particular case of free-load translocation being the most unfavorable step within the hydrolysis cycle, the load-velocity curve is quasi-linear, V/Vmax = (cF/Fmax-c)/(1-c), in contrast to the hyperbolic relationship proposed by A.V. Hill for macroscopic muscle. Significant deviation from the linearity is expected when the velocity is less than 10% of its maximal (free-load) value--a situation under which the processivity of motor diminishes and experimental observations are less certain. We then investigate the dependence of load-velocity curve on ATP (ADP) concentration. It is shown that the free load Vmax exhibits a Michaelis-Menten like behavior, and the isometric Fmax increases linearly with ln([ATP]/[ADP]). However, the quasi-linear region is independent of the ATP concentration, yielding an apparently ATP-independent maximal force below the true isometric force. Finally, the heat production as a function of ATP concentration and external load are calculated. In simple terms and solved with elementary algebra, the present model provides an integrated picture of biochemical kinetics and mechanical energetics of motor proteins.
Discretized kinetic theory on scale-free networks
Bertotti, Maria Letizia
2015-01-01
The network of interpersonal connections is one of the possible heterogeneous factors which affect the income distribution emerging from micro-to-macro economic models. In this paper we equip our model discussed in [1,2] with a network structure. The model is based on a system of $n$ differential equations of the kinetic discretized-Boltzmann kind. The network structure is incorporated in a probabilistic way, through the introduction of a link density $P(\\alpha)$ and of correlation coefficients $P(\\beta|\\alpha)$, which give the conditioned probability that an individual with $\\alpha$ links is connected to one with $\\beta$ links. We study the properties of the equations and give analytical results concerning the existence, normalization and positivity of the solutions. For a fixed network with $P(\\alpha)=c/\\alpha^q$, we investigate numerically the dependence of the detailed and marginal equilibrium distributions on the initial conditions and on the exponent $q$. Our results are compatible with those obtained f...
Discretized kinetic theory on scale-free networks
Bertotti, Maria Letizia; Modanese, Giovanni
2016-10-01
The network of interpersonal connections is one of the possible heterogeneous factors which affect the income distribution emerging from micro-to-macro economic models. In this paper we equip our model discussed in [1, 2] with a network structure. The model is based on a system of n differential equations of the kinetic discretized-Boltzmann kind. The network structure is incorporated in a probabilistic way, through the introduction of a link density P(α) and of correlation coefficients P(β|α), which give the conditioned probability that an individual with α links is connected to one with β links. We study the properties of the equations and give analytical results concerning the existence, normalization and positivity of the solutions. For a fixed network with P(α) = c/α q , we investigate numerically the dependence of the detailed and marginal equilibrium distributions on the initial conditions and on the exponent q. Our results are compatible with those obtained from the Bouchaud-Mezard model and from agent-based simulations, and provide additional information about the dependence of the individual income on the level of connectivity.
Path Integrals and Hamiltonians
Baaquie, Belal E.
2014-03-01
1. Synopsis; Part I. Fundamental Principles: 2. The mathematical structure of quantum mechanics; 3. Operators; 4. The Feynman path integral; 5. Hamiltonian mechanics; 6. Path integral quantization; Part II. Stochastic Processes: 7. Stochastic systems; Part III. Discrete Degrees of Freedom: 8. Ising model; 9. Ising model: magnetic field; 10. Fermions; Part IV. Quadratic Path Integrals: 11. Simple harmonic oscillators; 12. Gaussian path integrals; Part V. Action with Acceleration: 13. Acceleration Lagrangian; 14. Pseudo-Hermitian Euclidean Hamiltonian; 15. Non-Hermitian Hamiltonian: Jordan blocks; 16. The quartic potential: instantons; 17. Compact degrees of freedom; Index.
Gabetta, Ester
2007-01-01
The study of kinetic equations related to gases, semiconductors, photons, traffic flow, and other systems has developed rapidly in recent years because of its role as a mathematical tool in many applications in areas such as engineering, meteorology, biology, chemistry, materials science, nanotechnology, and pharmacy. Written by leading specialists in their respective fields, this book presents an overview of recent developments in the field of mathematical kinetic theory with a focus on modeling complex systems, emphasizing both mathematical properties and their physical meaning. The overall presentation covers not only modeling aspects and qualitative analysis of mathematical problems, but also inverse problems, which lead to a detailed assessment of models in connection with their applications, and to computational problems, which lead to an effective link of models to the analysis of real-world systems. "Transport Phenomena and Kinetic Theory" is an excellent self-study reference for graduate students, re...
Simulation of horizontal slug-flow pneumatic conveying with kinetic theory
GU Zhengmeng; GUO Liejin
2007-01-01
Wavelike slug-flow is a representative flow type in horizontal pneumatic conveying.Kinetic theory was introduced to establish a 3D kinetic numerical model for wavelike slug gas-solid flow in this paper.Wavelike motion of particulate slugs in horizontal pipes was numerically investigated.The formation and motion process of slugs and settled layer were simulated.The characteristics of the flow,such as pressure drop,air velocity distribution,slug length and settled layer thickness,and the detailed changing characteristics of slug length and settled layer thickness with air velocity were obtained.The results indicate that kinetic theory can represent the physical characteristics of the non-suspension dense phase flow of wavelike slug pneumatic conveying.The experiment in this paper introduced a new idea for the numerical calculation of slug-flow pneumatic conveying.
Classical Kinetic Theory of Landau Damping for Self-interacting Scalar Fields in the Broken Phase
1998-01-01
The classical kinetic theory of one-component self-interacting scalar fields is formulated in the broken symmetry phase and applied to the phenomenon of Landau damping. The domain of validity of the classical approach is found by comparing with the result of a 1-loop quantum calculation.
Erceg, Nataša; Aviani, Ivica; Mešic, Vanes; Gluncic, Matko; Žauhar, Gordana
2016-01-01
In this study, we investigated students' understanding of concepts related to the microscopic model of gas. We thoroughly reviewed the relevant literature and conducted think alouds with students by asking them to answer open-ended questions about the kinetic molecular theory of gases. Thereafter, we transformed the open-ended questions into…
Stern, Luli; Barnea, Nitza; Shauli, Sofia
2008-01-01
The objective of this study was to evaluate the effect of a dynamic software simulation on the understanding of the kinetic molecular theory by 7th graders. Students in the control group (n = 62) studied a curricular unit that addressed the differences in arrangement and motion of molecules in the three phases of matter. The experimental group (n…
An Experiment-Oriented Approach to Teaching the Kinetic Molecular Theory.
Wiseman, Frank L., Jr.
1979-01-01
This paper reports an experiment in the teaching of the kinetic molecular theory to nonscience majors by the inquiry method. It allows the student to develop an essentially correct view of gases, liquids, and solids on the atomic or molecular level, and illustrates how one can draw conclusions about the molecular level by simple visual…
Particulate Pictures and Kinetic-Molecular Theory Concepts: Seizing an Opportunity
Waner, Mark J.
2010-01-01
This work examines commonly used particulate-level pictures meant to illustrate gases. These pictures are found throughout textbooks in the middle grades through the college level, as well as in questions frequently used to assess conceptual learning in students. This work uses the kinetic-molecular theory of gases to demonstrate the inaccuracies…
Kinetic theory of self-diffusion in a moderately dense one-component plasma
Suttorp, L.G.
1980-01-01
A microscopic description of self-diffusion in a moderately dense classical one-component plasma is given on the basis of renormalized kinetic theory. The effects of close binary collisions and of collective interactions in the plasma are taken into account through the use of a composite memory kern
Homoclinic Orbits for a Class of Nonperiodic Hamiltonian Systems with Some Twisted Conditions
Qi Wang
2013-01-01
Full Text Available By the Maslov index theory, we will study the existence and multiplicity of homoclinic orbits for a class of asymptotically linear nonperiodic Hamiltonian systems with some twisted conditions on the Hamiltonian functions.
Maslov-type index and brake orbits in nonlinear Hamiltonian systems
2007-01-01
In this paper, we study the Maslov-type index theory for linear Hamiltonian systems with brake orbits boundary value conditions and its applications to the existence of multiple brake orbits of nonlinear Hamiltonian systems.
Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurelien; Blumberger, Jochen; Elstner, Marcus
2016-10-11
In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.
Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus
2016-10-11
In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.
Discrete Hamiltonian for General Relativity
Ziprick, Jonathan
2015-01-01
Beginning from canonical general relativity written in terms of Ashtekar variables, we derive a discrete phase space with a physical Hamiltonian for gravity. The key idea is to define the gravitational fields within a complex of three-dimensional cells such that the dynamics is completely described by discrete boundary variables, and the full theory is recovered in the continuum limit. Canonical quantization is attainable within the loop quantum gravity framework, and we believe this will lead to a promising candidate for quantum gravity.
Kinetic theory of correlated fluids: from dynamic density functional to Lattice Boltzmann methods.
Marconi, Umberto Marini Bettolo; Melchionna, Simone
2009-07-07
Using methods of kinetic theory and liquid state theory we propose a description of the nonequilibrium behavior of molecular fluids, which takes into account their microscopic structure and thermodynamic properties. The present work represents an alternative to the recent dynamic density functional theory, which can only deal with colloidal fluids and is not apt to describe the hydrodynamic behavior of a molecular fluid. The method is based on a suitable modification of the Boltzmann transport equation for the phase space distribution and provides a detailed description of the local structure of the fluid and its transport coefficients. Finally, we propose a practical scheme to solve numerically and efficiently the resulting kinetic equation by employing a discretization procedure analogous to the one used in the Lattice Boltzmann method.
Active matter beyond mean-field: ring-kinetic theory for self-propelled particles.
Chou, Yen-Liang; Ihle, Thomas
2015-02-01
Recently, Hanke et al. [Phys. Rev. E 88, 052309 (2013)] showed that mean-field kinetic theory fails to describe collective motion in soft active colloids and that correlations must not be neglected. Correlation effects are also expected to be essential in systems of biofilaments driven by molecular motors and in swarms of midges. To obtain correlations in an active matter system from first principles, we derive a ring-kinetic theory for Vicsek-style models of self-propelled agents from the exact N-particle evolution equation in phase space. The theory goes beyond mean-field and does not rely on Boltzmann's approximation of molecular chaos. It can handle precollisional correlations and cluster formation, which are both important to understand the phase transition to collective motion. We propose a diagrammatic technique to perform a small-density expansion of the collision operator and derive the first two equations of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. An algorithm is presented that numerically solves the evolution equation for the two-particle correlations on a lattice. Agent-based simulations are performed and informative quantities such as orientational and density correlation functions are compared with those obtained by ring-kinetic theory. Excellent quantitative agreement between simulations and theory is found at not-too-small noises and mean free paths. This shows that there are parameter ranges in Vicsek-like models where the correlated closure of the BBGKY hierarchy gives correct and nontrivial results. We calculate the dependence of the orientational correlations on distance in the disordered phase and find that it seems to be consistent with a power law with an exponent around -1.8, followed by an exponential decay. General limitations of the kinetic theory and its numerical solution are discussed.
Kinetic theory of spatially homogeneous systems with long-range interactions: II. Basic equations
Chavanis, Pierre-Henri
2013-01-01
We provide a short historic of the early development of kinetic theory in plasma physics and synthesize the basic kinetic equations describing the evolution of systems with long-range interactions derived in Paper I. We describe the evolution of the system as a whole and the relaxation of a test particle in a bath at equilibrium or out-of-equilibrium. We write these equations for an arbitrary long-range potential of interaction in a space of arbitrary dimension d. We discuss the scaling of th...
Hamiltonian thermodynamics of three-dimensional dilatonic black hole
Dias, Gonçalo A S
2008-01-01
The action for a class of three-dimensional dilaton-gravity theories with a cosmological constant can be recast in a Brans-Dicke type action, with its free $\\omega$ parameter. These theories have static spherically symmetric black holes. Those with well formulated asymptotics are studied through a Hamiltonian formalism, and their thermodynamical properties are found out. The theories studied are general relativity ($\\omega\\to\\infty$), a dimensionally reduced cylindrical four-dimensional general relativity theory ($\\omega=0$), and a theory representing a class of theories ($\\omega=-3$). The Hamiltonian formalism is setup in three dimensions through foliations on the right region of the Carter-Penrose diagram, with the bifurcation 1-sphere as the left boundary, and anti-de Sitter infinity as the right boundary. The metric functions on the foliated hypersurfaces are the canonical coordinates. The Hamiltonian action is written, the Hamiltonian being a sum of constraints. One finds a new action which yields an unc...
Hamiltonian description of closed configurations of the vacuum magnetic field
Skovoroda, A. A., E-mail: skovoroda-aa@nrcki.ru [National Research Centre Kurchatov Institute (Russian Federation)
2015-05-15
Methods of obtaining and using the Hamiltonians of closed vacuum magnetic configurations of fusion research systems are reviewed. Various approaches to calculate the flux functions determining the Hamiltonian are discussed. It is shown that the Hamiltonian description allows one not only to reproduce all traditional results, but also to study the behavior of magnetic field lines by using the theory of dynamic systems. The potentialities of the Hamiltonian formalism and its close relation to traditional methods are demonstrated using a large number of classical examples adopted from the fundamental works by A.I. Morozov, L.S. Solov’ev, and V.D. Shafranov.
How is Lorentz invariance encoded in the Hamiltonian?
Kajuri, Nirmalya
2016-07-01
One of the disadvantages of the Hamiltonian formulation is that Lorentz invariance is not manifest in the former. Given a Hamiltonian, there is no simple way to check whether it is relativistic or not. One would either have to solve for the equations of motion or calculate the Poisson brackets of the Noether charges to perform such a check. In this paper we show that, for a class of Hamiltonians, it is possible to check Lorentz invariance directly from the Hamiltonian. Our work is particularly useful for theories where the other methods may not be readily available.
How is Lorentz Invariance encoded in the Hamiltonian?
Kajuri, Nirmalya
2016-01-01
One of the disadvantages of the Hamiltonian formulation is that Lorentz invariance is not manifest in the former. Given a Hamiltonian, there is no simple way to check whether it is relativistic or not. One would either have to solve for the equations of motion or calculate the Poisson Brackets of the Noether charges to perform such a check. In this paper we show that, for a class of Hamiltonians, it is possible to check Lorentz invariance directly from the Hamiltonian. Our work is particularly useful for theories where the other methods may not be readily available.
Note About Hamiltonian Structure of Non-Linear Massive Gravity
Kluson, J
2011-01-01
We perform the Hamiltonian analysis of non-linear massive gravity action studied recently in arXiv:1106.3344 [hep-th]. We show that the Hamiltonian constraint is the second class constraint. As a result the theory possesses an odd number of the second class constraints and hence all non physical degrees of freedom cannot be eliminated.
A Hamiltonian Formulation of Topological Gravity
Waelbroeck, Henri
2009-01-01
Topological gravity is the reduction of Einstein's theory to spacetimes with vanishing curvature, but with global degrees of freedom related to the topology of the universe. We present an exact Hamiltonian lattice theory for topological gravity, which admits translations of the lattice sites as a gauge symmetry. There are additional symmetries, not present in Einstein's theory, which kill the local degrees of freedom. We show that these symmetries can be fixed by choosing a gauge where the torsion is equal to zero. In this gauge, the theory describes flat space-times. We propose two methods to advance towards the holy grail of lattice gravity: A Hamiltonian lattice theory for curved space-times, with first-class translation constraints.
Hamiltonian approach to hybrid plasma models
Tronci, Cesare
2010-01-01
The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling schemes for an ordinary fluid interacting with a hot gas, the paper extends the treatment to account for a fluid plasma interacting with an energetic ion species. Both current-coupling and pressure-coupling MHD schemes are treated extensively. In particular, pressure-coupling schemes are shown to require a transport-like term in the Vlasov kinetic equation, in order for the Hamiltonian structure to be preserved. The last part of the paper is devoted to studying the more general case of an energetic ion species interacting with a neutralizing electron background (hybrid Hall-MHD). Circulation laws and Casimir functionals are presented explicitly in each case.
Gas-Kinetic Theory Based Flux Splitting Method for Ideal Magnetohydrodynamics
Xu, Kun
1998-01-01
A gas-kinetic solver is developed for the ideal magnetohydrodynamics (MHD) equations. The new scheme is based on the direct splitting of the flux function of the MHD equations with the inclusion of "particle" collisions in the transport process. Consequently, the artificial dissipation in the new scheme is much reduced in comparison with the MHD Flux Vector Splitting Scheme. At the same time, the new scheme is compared with the well-developed Roe-type MHD solver. It is concluded that the kinetic MHD scheme is more robust and efficient than the Roe- type method, and the accuracy is competitive. In this paper the general principle of splitting the macroscopic flux function based on the gas-kinetic theory is presented. The flux construction strategy may shed some light on the possible modification of AUSM- and CUSP-type schemes for the compressible Euler equations, as well as to the development of new schemes for a non-strictly hyperbolic system.
Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory.
Mendl, Christian B; Lu, Jianfeng; Lukkarinen, Jani
2016-12-01
We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. However, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.
Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory
Mendl, Christian B.; Lu, Jianfeng; Lukkarinen, Jani
2016-12-01
We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. However, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.
Reply to Comment on "Kinetic Theory of the Presheath and the Bohm Criterion"
Baalrud, S D; 10.1088/0963-0252/21/6/068002
2012-01-01
In his comment, Riemann defends the conventional kinetic Bohm criterion on the basis that the underlying approximations become rigorous in the limit \\lambda_D/l \\rightarrow 0, where \\lambda_D is the Deybe length and l is a collision length scale for the dominant collision process. Here, we expand on our previous arguments showing that the basic assumptions for the justified use of the conventional kinetic Bohm criterion are typically not satisfied in laboratory plasmas. We corroborate our argument with experimental data, as well as data from numerical simulations, showing that the conventional criterion is violated in common situations. In contrast, a formulation based on positive velocity moments of the kinetic equation provides a criterion that both agrees with the experimental data and reduces to the traditional expectations from fluid theory in the appropriate limit.
Hamiltonian Approach to the Gribov Problem
Heinzl, T
1996-01-01
We study the Gribov problem within a Hamiltonian formulation of pure Yang-Mills theory. For a particular gauge fixing, a finite volume modification of the axial gauge, we find an exact characterization of the space of gauge-inequivalent gauge configurations.
Lagrangian tetragons and instabilities in Hamiltonian dynamics
Entov, Michael; Polterovich, Leonid
2017-01-01
We present a new existence mechanism, based on symplectic topology, for orbits of Hamiltonian flows connecting a pair of disjoint subsets in the phase space. The method involves function theory on symplectic manifolds combined with rigidity of Lagrangian submanifolds. Applications include superconductivity channels in nearly integrable systems and dynamics near a perturbed unstable equilibrium.
Global Properties of Integrable Hamiltonian Systems
Lukina, O.V.; Takens, F.; Broer, H.W.
2008-01-01
This paper deals with Lagrangian bundles which are symplectic torus bundles that occur in integrable Hamiltonian systems. We review the theory of obstructions to triviality, in particular monodromy, as well as the ensuing classification problems which involve the Chern and Lagrange class. Our
Global Properties of Integrable Hamiltonian Systems
Lukina, O.V.; Takens, F.; Broer, H.W.
2008-01-01
This paper deals with Lagrangian bundles which are symplectic torus bundles that occur in integrable Hamiltonian systems. We review the theory of obstructions to triviality, in particular monodromy, as well as the ensuing classification problems which involve the Chern and Lagrange class. Our approa
Cremaschini, Claudio; Slaný, Petr; Stuchlík, Zdeněk; Karas, Vladimír
2013-01-01
The possible occurrence of equilibrium off-equatorial tori in the gravitational and electromagnetic fields of astrophysical compact objects has been recently proved based on non-ideal MHD theory. These stationary structures can represent plausible candidates for the modelling of coronal plasmas expected to arise in association with accretion discs. However, accretion disc coronae are formed by a highly diluted environment, and so the fluid description may be inappropriate. The question is posed of whether similar off-equatorial solutions can be determined also in the case of collisionless plasmas for which treatment based on kinetic theory, rather than fluid one, is demanded. In this paper the issue is addressed in the framework of the Vlasov-Maxwell description for non-relativistic multi-species axisymmetric plasmas subject to an external dominant spherical gravitational and dipolar magnetic field. Equilibrium configurations are investigated and explicit solutions for the species kinetic distribution functio...
Doshi, Urmi; Hamelberg, Donald
2011-03-08
The cis-trans isomerization of peptide bonds is very slow, occurring in hundreds of seconds. Kinetic studies of such processes using straightforward molecular dynamics are currently not possible. Here, we use Kramers' rate theory in the high friction regime in combination with accelerated molecular dynamics in explicit solvent to successfully retrieve the normal rate of cis to trans switching in the glycyl-prolyl dipeptide. Our approach bypasses the time-reweighting problem of the hyperdynamics scheme, wherein the addition of the bias potential alters the transition state regions and avoids an accurate estimation of kinetics. By performing accelerated molecular dynamics at a few different levels of acceleration, the rate of isomerization is enhanced as much as 10(10) to 10(11) times. Remarkably, the normal rates obtained by simply extrapolating to zero bias are within an order of experimental estimates. This provides validation from a kinetic standpoint of the ω torsional parameters of the AMBER force field that were recently revised by matching to experimentally measured equilibrium properties. We also provide a comparative analysis of the performance of the widely used water models, i.e., TIP3P and SPC/E, in estimating the kinetics of cis-trans isomerization. Furthermore, we show that the dynamic properties of bulk water can be corrected by adjusting the collision frequency in a Langevin thermostat, which then allows for better reproduction of cis-trans isomerization kinetics and a closer agreement of rates between experiments and simulations.
Reply to ``Comment on Conservative Force Fields in Nonextensive Kinetic Theory"
Lima, J. A. S.; Bezerra, J. R.; Silva, R.
2003-01-01
It is shown that the comment by Costa and Meneses [1] did not point any technical or conceptual flaw in our paper titled ``Conservative Force Fields in Nonextensive Kinetic Theory" (Physica A 316, 289 (2002)). In particular, the application of the nonextensive distribution to the historical problem of the unbounded isothermal atmosphere under constant gravity is theoretically correct. It should be stressed that our solution is somewhat connected with a similar solution to a problem appearing ...
Kinetic theory for radiation interacting with sound waves in ultrarelativistic pair plasmas
Marklund, M; Stenflo, L
2006-01-01
A kinetic theory for radiation interacting with sound waves in an ultrarelativistic electron-positron plasma is developed. It is shown that the effect of a spatial spectral broadening of the electromagnetic pulse is to introduce a reduction of the growth rates for the decay and modulational instabilities. Such spectral broadening could be due to a finite pulse coherence length, or through the use of random phase filters, and would stabilize the propagation of electromagnetic pulses.
Ginzburg-Landau theory of the bcc-liquid interface kinetic coefficient
Wu, Kuo-An; Wang, Ching-Hao; Hoyt, Jeffrey J.; Karma, Alain
2015-01-01
We extend the Ginzburg-Landau (GL) theory of atomically rough bcc-liquid interfaces [Wu et al., Phys. Rev. B 73, 094101 (2006), 10.1103/PhysRevB.73.094101] outside of equilibrium. We use this extension to derive an analytical expression for the kinetic coefficient, which is the proportionality constant μ (n ̂) between the interface velocity along a direction n ̂ normal to the interface and the interface undercooling. The kinetic coefficient is expressed as a spatial integral along the normal direction of a sum of gradient square terms corresponding to different nonlinear density wave profiles. Anisotropy arises naturally from the dependence of those profiles on the angles between the principal reciprocal lattice vectors K⃗i and n ̂. Values of the kinetic coefficient for the (100 ) ,(110 ) , and (111 ) interfaces are compared quantitatively to the prediction of linear Mikheev-Chernov (MC) theory [J. Cryst. Growth 112, 591 (1991), 10.1016/0022-0248(91)90340-B] and previous molecular dynamics (MD) simulation studies of crystallization kinetics for a classical model of Fe. Additional MD simulations are carried out here to compute the relaxation time of density waves in the liquid in order to make this comparison free of fit parameters. The GL theory predicts an expression for μ similar to the MC theory but yields a better agreement with MD simulations for both its magnitude and anisotropy due to a fully nonlinear description of density wave profiles across the solid-liquid interface. In particular, the overall magnitude of μ predicted by GL theory is an order of magnitude larger than predicted by the MC theory. GL theory is also used to derive an inverse relation between μ and the solid-liquid interfacial free energy. The general methodology used here to derive an expression for μ (n ̂) also applies to amplitude equations derived from the phase-field-crystal model, which only differ from GL theory by the choice of cubic and higher order nonlinearities in the
Schlesinger, Daniel; Sellberg, Jonas A; Nilsson, Anders; Pettersson, Lars G M
2016-03-28
In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.
Kinetic theory of (2+4)-level atom in σ+ -σ- laser fields
Yu Chuang; Yu De-Shui; Chen Jing-Biao
2009-01-01
The kinetic theory of (2+4)-level atoms in σ+ -σ- laser fields is presented.We systemically discuss friction coefficient,momentum diffusion tensor and atomic temperature based on the Fokker-Planck equation.This cooling system is much like that of a (1+3)-level atom,and the temperature is still limited to the Doppler temperature.Since this cooling system has not been investigated before,this work may be regarded as a necessary complement to the laser cooling theory.
FEEDBACK REALIZATION OF HAMILTONIAN SYSTEMS
CHENG Daizhan; XI Zairong
2002-01-01
This paper investigates the relationship between state feedback and Hamiltonian realizatiou. First, it is proved that a completely controllable linear system always has a state feedback state equation Hamiltonian realization. Necessary and sufficient conditions are obtained for it to have a Hamiltonian realization with natural outpnt. Then some conditions for an affine nonlinear system to have a Hamiltonian realization arc given.For generalized outputs, the conditions of the feedback, keeping Hamiltonian, are discussed. Finally, the admissible feedback controls for generalized Hamiltonian systems are considered.
FEEDBACK REALIZATION OF HAMILTONIAN SYSTEMS
CHENGDaizhan; XIZairong
2002-01-01
This paper investigates the relationship between state feedback and Hamiltonican realization.Firest,it is proved that a completely controllable linear system always has a state feedback state equation Hamiltonian realization.Necessary and sufficient conditions are obtained for it to have a Hamiltonian realization with natural output.Then some conditions for an affine nonlinear system to have a Hamiltonian realization are given.some conditions for an affine nonlinear system to have a Hamiltonian realization are given.For generalized outputs,the conditions of the feedback,keeping Hamiltonian,are discussed.Finally,the admissible feedback controls for generalized Hamiltonian systems are considered.
Wang, Qi; E, Weinan; Liu, Chun; Zhang, Pingwen
2002-05-01
The Doi kinetic theory for flows of homogeneous, rodlike liquid crystalline polymers (LCPs) is extended to model flows of nonhomogeneous, rodlike LCPs through a nonlocal (long-range) intermolecular potential. The theory features (i) a nonlocal, anisotropic, effective intermolecular potential in an integral form that is consistent with the chemical potential, (ii) short-range elasticity as well as long-range isotropic and anisotropic elasticity, (iii) a closed-form stress expression accounting for the nonlocal molecular interaction, and (iv) an extra elastic body force exclusively associated with the integral form of the intermolecular potential. With the effective intermolecular potential, the theory is proven to be well posed in that it warrants a positive entropy production and thereby the second law of thermodynamics. Approximate theories are obtained by gradient expansions of the number density function in the free energy density.
Heating of metals at a free surface by laser irradiation - an electron kinetic theory approach
Yilbas, B.S.
1986-05-01
Application of Fourier theory to heat conduction due to laser irradiation at high power intensities (i.e. 10/sup 10/ W/m/sup 2/) gives errors of the order of 30 per cent at the upper end of the temperature rise time. This is caused by the assumptions made in the Fourier theory, since the heat flux through a given plane depends on the electron energy distribution through the material. On the scale of distance required to examine the problem, the material can no longer be considered as being a homogeneous continuum and when the power intensities of interest are concerned, the higher order terms in the heat transfer equation become important. Therefore, the problem requires to be examined in the quantum field. Application of electron kinetic theory to the problem enhances the solution within an accuracy greater than 90 per cent. The present theory introduces a new model for the conduction mechanism.
Hamiltonian dynamics for complex food webs.
Kozlov, Vladimir; Vakulenko, Sergey; Wennergren, Uno
2016-03-01
We investigate stability and dynamics of large ecological networks by introducing classical methods of dynamical system theory from physics, including Hamiltonian and averaging methods. Our analysis exploits the topological structure of the network, namely the existence of strongly connected nodes (hubs) in the networks. We reveal new relations between topology, interaction structure, and network dynamics. We describe mechanisms of catastrophic phenomena leading to sharp changes of dynamics and hence completely altering the ecosystem. We also show how these phenomena depend on the structure of interaction between species. We can conclude that a Hamiltonian structure of biological interactions leads to stability and large biodiversity.
Hamiltonian dynamics of the parametrized electromagnetic field
G., J Fernando Barbero; Villaseñor, Eduardo J S
2015-01-01
We study the Hamiltonian formulation for a parametrized electromagnetic field with the purpose of clarifying the interplay between parametrization and gauge symmetries. We use a geometric approach which is tailor-made for theories where embeddings are part of the dynamical variables. Our point of view is global and coordinate free. The most important result of the paper is the identification of sectors in the primary constraint submanifold in the phase space of the model where the number of independent components of the Hamiltonian vector fields that define the dynamics changes. This explains the non-trivial behavior of the system and some of its pathologies.
Hamiltonian dynamics of the parametrized electromagnetic field
Barbero G, J. Fernando; Margalef-Bentabol, Juan; Villaseñor, Eduardo J. S.
2016-06-01
We study the Hamiltonian formulation for a parametrized electromagnetic field with the purpose of clarifying the interplay between parametrization and gauge symmetries. We use a geometric approach which is tailor-made for theories where embeddings are part of the dynamical variables. Our point of view is global and coordinate free. The most important result of the paper is the identification of sectors in the primary constraint submanifold in the phase space of the model where the number of independent components of the Hamiltonian vector fields that define the dynamics changes. This explains the non-trivial behavior of the system and some of its pathologies.
A phenomenological Hamiltonian for the Lotka-Volterra problem
Georgian, T. [Corps of Engineers, Omaha, NE (United States); Findley, G.L. [Northeast Louisiana Univ., Monroe, LA (United States)
1996-12-31
We have presented a Hamiltonian theory of phenomenological chemical kinetics. In the present paper, we extend this treatment to the Lotka-Volterra model of sustained oscillations. Our approach begins with the usual definition of an intrinsic reaction coordinate space (x{sub 1},x{sub 2}) for the Lotka-Volterra problem, which leads to the rate equations x{sub 1}=ax{sub 1}-bx{sub 1}x{sub 2}, x{sub 2}=-cx{sub 2}+bx{sub 1}x{sub 2}, with a,b and c being real constants. We thereafter present a Hamiltonian function H(x,y)[y{sub 1} = x{sub 1} and y{sub 2} = x{sub 2}] and an associated holonomic constraint, which give rise to the above rates as half of Hamilton`s equations. We provide trajectories by numerical integration (4th order Runge-Kutta) and show that H(x,y) is a constant of the motion. Finally, issues involved in developing an analytic solution to this problem are discussed.
Nonlinear Control for SVG Based On Generalized Hamiltonian System Theory%基于广义Hamilton系统理论的SVG非线性控制
张敏; 黄强
2013-01-01
Considering nonlinear and energy dissipation characteristics of SVG,the nonlinear controller is designed based on generalized Hamiltonian system realization for the model of SVG.The paper discusses the generalized Hamiltonian system and its realization,establishes nonlinear dynamic model accordingto the principle of SVG.Based on the characteristics of system model,the appropriate structure matrix and function of Hamilton are selected and realization of the generalized Hamiltonian system is carried on.In accordance with the generalized Hamiltonian system of SVG,the paper quotes control method of L2 interference rejection,and designs nonlinear controller for SVG operating in one-load-infinite-bus system.Digital simulation results realized by PSASP show that designed controller of different load obtains better compensation effect and be able to maintain the stability of the bus voltage.%考虑静止无功发生器(static var generator,SVG)的非线性和能量耗散特性,基于系统模型的广义Hamilton系统实现,设计非线性控制器.论述了广义Hamilton系统及其实现问题.针对SVG的工作原理建立其非线性动态模型,依据系统模型特性,选取适当的结构矩阵和Hamilton函数,完成了系统的广义Hamilton实现.针对SVG模型的广义Hamilton实现,引用L2干扰抑制控制方法,设计单负荷-无穷大系统中运行的SVG非线性控制器,并利用电力系统分析综合软件(PSASP)对所设计的控制器进行不同负载情况下的仿真,数字仿真结果表明了控制器有较好的补偿效果,并能够维持负载母线电压的稳定.
Hamiltonian Dynamics of Cosmological Quintessence Models
Ivanov, Rossen I
2016-01-01
The time-evolution dynamics of two nonlinear cosmological real gas models has been reexamined in detail with methods from the theory of Hamiltonian dynamical systems. These examples are FRWL cosmologies, one based on a gas, satisfying the van der Waals equation and another one based on the virial expansion gas equation. The cosmological variables used are the expansion rate, given by the Hubble parameter, and the energy density. The analysis is aided by the existence of global first integral as well as several special (second) integrals in each case. In addition, the global first integral can serve as a Hamiltonian for a canonical Hamiltonian formulation of the evolution equations. The conserved quantities lead to the existence of stable periodic solutions (closed orbits) which are models of a cyclic Universe. The second integrals allow for explicit solutions as functions of time on some special trajectories and thus for a deeper understanding of the underlying physics. In particular, it is shown that any pos...
Hamiltonian Description of Multi-fluid Streaming
Valls, C.; de La Llave, R.; Morrison, P. J.
2001-10-01
The general noncanonical Hamiltonian description of interpenetrating fluids coupled by electrostatic, gravitational, or other forces is presented. This formalism is used to describe equilibrium and nonlinear stability using techniques of Hamiltonian dynamics theory. For example, we study the stability of two warm counter-streaming electron beams in a neutralizing ion background. The normal modes are obtained from an energy functional by computing the lowest-order expression for the perturbed energy about an equilibrium, and transforming the corresponding system into action-angle variables. Higher-order terms in the Hamiltonian provide coupling between normal modes and can lead to instability because of the presence of negative energy modes (NEM's). (The signature of the NEM's is determined by the signature of the Hamiltonian, Moser's bracket definition, or the conventional plasma definition in terms of the dielectric function, all of which are shown to be equivalent.) The possible nonlinear behavior is discovered by constructing the Birkhoff normal form. Accounting for resonances, we transform away terms in the Hamiltonian to address the question of long-time stability for such systems.
Microscopic plasma Hamiltonian
Peng, Y.-K. M.
1974-01-01
A Hamiltonian for the microscopic plasma model is derived from the Low Lagrangian after the dual roles of the generalized variables are taken into account. The resulting Hamilton equations are shown to agree with the Euler-Lagrange equations of the Low Lagrangian.
Guo, Jian-You; Chen, Shou-Wan; Niu, Zhong-Ming; Li, Dong-Peng; Liu, Quan
2014-02-14
Symmetry is an important and basic topic in physics. The similarity renormalization group theory provides a novel view to study the symmetries hidden in the Dirac Hamiltonian, especially for the deformed system. Based on the similarity renormalization group theory, the contributions from the nonrelativistic term, the spin-orbit term, the dynamical term, the relativistic modification of kinetic energy, and the Darwin term are self-consistently extracted from a general Dirac Hamiltonian and, hence, we get an accurate description for their dependence on the deformation. Taking an axially deformed nucleus as an example, we find that the self-consistent description of the nonrelativistic term, spin-orbit term, and dynamical term is crucial for understanding the relativistic symmetries and their breaking in a deformed nuclear system.
Kinetic theory of time correlation functions for a dense one-component plasma in a magnetic field
Schoolderman, A.J.; Suttorp, L.G.
1988-01-01
The time-dependent correlations of a one-component plasma in a uniform magnetic field are studied with the help of kinetic theory. The time correlation functions of the particle density, the momentum density, and the kinetic energy density are evaluated for large time intervals. In the collision-dom
Transformation design and nonlinear Hamiltonians
Brougham, Thomas; Jex, Igor
2009-01-01
We study a class of nonlinear Hamiltonians, with applications in quantum optics. The interaction terms of these Hamiltonians are generated by taking a linear combination of powers of a simple `beam splitter' Hamiltonian. The entanglement properties of the eigenstates are studied. Finally, we show how to use this class of Hamiltonians to perform special tasks such as conditional state swapping, which can be used to generate optical cat states and to sort photons.
Theory of chemical kinetics and charge transfer based on nonequilibrium thermodynamics.
Bazant, Martin Z
2013-05-21
Advances in the fields of catalysis and electrochemical energy conversion often involve nanoparticles, which can have kinetics surprisingly different from the bulk material. Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create variations that can dramatically affect the reaction rate. The extreme case is that of a reaction coupled to a phase transformation, whose kinetics must depend not only on the order parameter but also on its gradients at phase boundaries. Reaction-driven phase transformations are common in electrochemistry, when charge transfer is accompanied by ion intercalation or deposition in a solid phase. Examples abound in Li-ion, metal-air, and lead-acid batteries, as well as metal electrodeposition-dissolution. Despite complex thermodynamics, however, the standard kinetic model is the Butler-Volmer equation, based on a dilute solution approximation. The Marcus theory of charge transfer likewise considers isolated reactants and neglects elastic stress, configurational entropy, and other nonidealities in condensed phases. The limitations of existing theories recently became apparent for the Li-ion battery material LixFePO4 (LFP). It has a strong tendency to separate into Li-rich and Li-poor solid phases, which scientists believe limits its performance. Chemists first modeled phase separation in LFP as an isotropic "shrinking core" within each particle, but experiments later revealed striped phase boundaries on the active crystal facet. This raised the question: What is the reaction rate at a surface undergoing a phase transformation? Meanwhile, dramatic rate enhancement was attained with LFP nanoparticles, and classical battery models could not predict the roles of phase separation and surface modification. In this Account, I present a general theory of chemical kinetics, developed over
Linear Port-Hamiltonian Systems on Infinite-dimensional Spaces
Jacob, Birgit
2012-01-01
This book provides a self-contained introduction to the theory of infinite-dimensional systems theory and its applications to port-Hamiltonian systems. The textbook starts with elementary known results, then progresses smoothly to advanced topics in current research. Many physical systems can be formulated using a Hamiltonian framework, leading to models described by ordinary or partial differential equations. For the purpose of control and for the interconnection of two or more Hamiltonian systems it is essential to take into account this interaction with the environment. This book is the fir
Endo, Kazunaka
2016-02-01
In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.
Retarded correlators in kinetic theory: branch cuts, poles and hydrodynamic onset transitions
Romatschke, Paul [University of Colorado, Department of Physics, Boulder, CO (United States); University of Colorado, Center for Theory of Quantum Matter, Boulder, CO (United States)
2016-06-15
In this work the collective modes of an effective kinetic theory description based on the Boltzmann equation in a relaxation-time approximation applicable to gauge theories at weak but finite coupling and low frequencies are studied. Real time retarded two-point correlators of the energy-momentum tensor and the R-charge current are calculated at finite temperature in flat space-times for large N gauge theories. It is found that the real-time correlators possess logarithmic branch cuts which in the limit of large coupling disappear and give rise to non-hydrodynamic poles that are reminiscent of quasi-normal modes in black holes. In addition to branch cuts, correlators can have simple hydrodynamic poles, generalizing the concept of hydrodynamic modes to intermediate wavelength. Surprisingly, the hydrodynamic poles cease to exist for some critical value of the wavelength and coupling reminiscent of the properties of onset transitions. (orig.)
Spectral methods in chemistry and physics applications to kinetic theory and quantum mechanics
Shizgal, Bernard
2015-01-01
This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics. There are additional applications to astrophysics, engineering, biology and many other fields. The main objective of this book is to provide the basic concepts to enable the use of spectral and pseudospectral methods to solve problems in diverse fields of interest and to a wide audience. While spectral methods are generally based on Fourier Series or Chebychev polynomials, non-classical polynomials and associated quadratures are used for many of the applications presented in the book. Fourier series methods are summarized with a discussion of the resolution of the Gibbs phenomenon. Classical and non-classical quadratures are used for the evaluation of integrals in reaction dynamics including nuclear fusion, radial integrals in density functional theory, in elastic scattering theory and other applications. The subject matter includes the calculation of transport coefficient...
Berges, J; Schlichting, S; Venugopalan, R
2015-01-01
In Phys. Rev. Lett. 114 (2015) 6, 061601, we reported on a new universality class for longitudinally expanding systems, encompassing strongly correlated non-Abelian plasmas and $N$-component self-interacting scalar field theories. Using classical-statistical methods, we showed that these systems share the same self-similar scaling properties for a wide range of momenta in a limit where particles are weakly coupled but their occupancy is high. Here we significantly expand on our previous work and delineate two further self-similar regimes. One of these occurs in the deep infrared (IR) regime of very high occupancies, where the nonequilibrium dynamics leads to the formation of a Bose-Einstein Condensate. The universal IR scaling exponents and the spectral index characterizing the isotropic IR distributions are described by an effective theory derived from a systematic large-$N$ expansion at next-to-leading order. Remarkably, this effective theory can be cast as a vertex-resummed kinetic theory. The other novel ...
Kinetics of spontaneous filament nucleation via oligomers: insights from theory and simulation
Šarić, Anđela; Zaccone, Alessio; Knowles, Tuomas P J; Frenkel, Daan
2016-01-01
Nucleation processes are at the heart of a large number of phenomena, from cloud formation to protein crystallization. A recently emerging area where nucleation is highly relevant is the initiation of filamentous protein self-assembly, a process that has broad implications from medicine to nanotechnology. As such, spontaneous nucleation of protein fibrils has received much attention in recent years with many theoretical and experimental studies focusing on the underlying physical principles. In this paper we make a step forward in this direction and explore the early time behaviour of filamentous protein growth in the context of nucleation theory. We first provide an overview of the thermodynamics and kinetics of spontaneous nucleation in protein filaments in the presence of one relevant degree of freedom, namely the cluster size. In this case, we review how key kinetic observables, such as the reaction order of spontaneous nucleation, are directly related to the physical size of the critical nucleus. We then...
Equilibrium and kinetics of water adsorption in carbon molecular sieve: theory and experiment.
Rutherford, S W; Coons, J E
2004-09-28
Measurements of water adsorption equilibrium and kinetics in Takeda carbon molecular sieve (CMS) were undertaken in an effort to characterize fundamental mechanisms of adsorption and transport. Adsorption equilibrium revealed a type III isotherm that was characterized by cooperative multimolecular sorption theory. Water adsorption was found to be reversible and did not display hysteresis upon desorption over the conditions studied. Adsorption kinetics measurements revealed that a Fickian diffusion mechanism governed the uptake of water and that the rate of adsorption decreased with increasing relative pressure. Previous investigations have attributed the observed decreasing trend in the rate of adsorption to blocking of micropores. Here, it is proposed that the decrease is attributed to the thermodynamic correction to Fick's law which is formulated on the basis of the chemical potential as the driving force for transport. The thermodynamically corrected formulation accounted for observations of transport of water and other molecules in CMS.
Khalil, Nagi; Garzó, Vicente
2014-04-28
The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φi of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v0 (v0 being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φi are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T1/T2 and the fourth-degree velocity moments λ1 and λ2 (which measure non-Gaussian properties of φ1 and φ2, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ1 and λ2, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.
Yoon, Peter H.
2015-09-01
A previous paper [P. H. Yoon, "Kinetic theory of turbulence for parallel propagation revisited: Formal results," Phys. Plasmas 22, 082309 (2015)] revisited the second-order nonlinear kinetic theory for turbulence propagating in directions parallel/anti-parallel to the ambient magnetic field, in which the original work according to Yoon and Fang [Phys. Plasmas 15, 122312 (2008)] was refined, following the paper by Gaelzer et al. [Phys. Plasmas 22, 032310 (2015)]. The main finding involved the dimensional correction pertaining to discrete-particle effects in Yoon and Fang's theory. However, the final result was presented in terms of formal linear and nonlinear susceptibility response functions. In the present paper, the formal equations are explicitly written down for the case of low-to-intermediate frequency regime by making use of approximate forms for the response functions. The resulting equations are sufficiently concrete so that they can readily be solved by numerical means or analyzed by theoretical means. The derived set of equations describe nonlinear interactions of quasi-parallel modes whose frequency range covers the Alfvén wave range to ion-cyclotron mode, but is sufficiently lower than the electron cyclotron mode. The application of the present formalism may range from the nonlinear evolution of whistler anisotropy instability in the high-beta regime, and the nonlinear interaction of electrons with whistler-range turbulence.
Yoon, Peter H., E-mail: yoonp@umd.edu [University of Maryland, College Park, Maryland 20742 (United States); School of Space Research, Kyung Hee University, Yongin, Gyeonggi 446-701 (Korea, Republic of)
2015-09-15
A previous paper [P. H. Yoon, “Kinetic theory of turbulence for parallel propagation revisited: Formal results,” Phys. Plasmas 22, 082309 (2015)] revisited the second-order nonlinear kinetic theory for turbulence propagating in directions parallel/anti-parallel to the ambient magnetic field, in which the original work according to Yoon and Fang [Phys. Plasmas 15, 122312 (2008)] was refined, following the paper by Gaelzer et al. [Phys. Plasmas 22, 032310 (2015)]. The main finding involved the dimensional correction pertaining to discrete-particle effects in Yoon and Fang's theory. However, the final result was presented in terms of formal linear and nonlinear susceptibility response functions. In the present paper, the formal equations are explicitly written down for the case of low-to-intermediate frequency regime by making use of approximate forms for the response functions. The resulting equations are sufficiently concrete so that they can readily be solved by numerical means or analyzed by theoretical means. The derived set of equations describe nonlinear interactions of quasi-parallel modes whose frequency range covers the Alfvén wave range to ion-cyclotron mode, but is sufficiently lower than the electron cyclotron mode. The application of the present formalism may range from the nonlinear evolution of whistler anisotropy instability in the high-beta regime, and the nonlinear interaction of electrons with whistler-range turbulence.
PADÉ APPROXIMANTS FOR THE EQUATION OF STATE FOR RELATIVISTIC HYDRODYNAMICS BY KINETIC THEORY
Tsai, Shang-Hsi; Yang, Jaw-Yen, E-mail: shanghsi@gmail.com [Institute of Applied Mechanics, National Taiwan University, Taipei 10764, Taiwan (China)
2015-07-20
A two-point Padé approximant (TPPA) algorithm is developed for the equation of state (EOS) for relativistic hydrodynamic systems, which are described by the classical Maxwell–Boltzmann statistics and the semiclassical Fermi–Dirac statistics with complete degeneracy. The underlying rational function is determined by the ratios of the macroscopic state variables with various orders of accuracy taken at the extreme relativistic limits. The nonunique TPPAs are validated by Taub's inequality for the consistency of the kinetic theory and the special theory of relativity. The proposed TPPA is utilized in deriving the EOS of the dilute gas and in calculating the specific heat capacity, the adiabatic index function, and the isentropic sound speed of the ideal gas. Some general guidelines are provided for the application of an arbitrary accuracy requirement. The superiority of the proposed TPPA is manifested in manipulating the constituent polynomials of the approximants, which avoids the arithmetic complexity of struggling with the modified Bessel functions and the hyperbolic trigonometric functions arising from the relativistic kinetic theory.
Bountis, Tassos
2012-01-01
This book introduces and explores modern developments in the well established field of Hamiltonian dynamical systems. It focuses on high degree-of-freedom systems and the transitional regimes between regular and chaotic motion. The role of nonlinear normal modes is highlighted and the importance of low-dimensional tori in the resolution of the famous FPU paradox is emphasized. Novel powerful numerical methods are used to study localization phenomena and distinguish order from strongly and weakly chaotic regimes. The emerging hierarchy of complex structures in such regimes gives rise to particularly long-lived patterns and phenomena called quasi-stationary states, which are explored in particular in the concrete setting of one-dimensional Hamiltonian lattices and physical applications in condensed matter systems. The self-contained and pedagogical approach is blended with a unique balance between mathematical rigor, physics insights and concrete applications. End of chapter exercises and (more demanding) res...
A Hamiltonian approach to Thermodynamics
Baldiotti, M C; Molina, C
2016-01-01
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed ontop of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac's theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases.
Exploring the Hamiltonian inversion landscape.
Donovan, Ashley; Rabitz, Herschel
2014-08-07
The identification of quantum system Hamiltonians through the use of experimental data remains an important research goal. Seeking a Hamiltonian that is consistent with experimental measurements constitutes an excursion over a Hamiltonian inversion landscape, which is the quality of reproducing the data as a function of the Hamiltonian parameters. Recent theoretical work showed that with sufficient experimental data there should be local convexity about the true Hamiltonian on the landscape. The present paper builds on this result and performs simulations to test whether such convexity is observed. A gradient-based Hamiltonian search algorithm is incorporated into an inversion routine as a means to explore the local inversion landscape. The simulations consider idealized noise-free as well as noise-ridden experimental data. The results suggest that a sizable convex domain exists about the true Hamiltonian, even with a modest amount of experimental data and in the presence of a reasonable level of noise.
Lagrangian and Hamiltonian Geometries. Applications to Analytical Mechanics
Miron, Radu
2012-01-01
The aim of the present text is twofold: to provide a compendium of Lagrangian and Hamiltonian geometries and to introduce and investigate new analytical Mechanics: Finslerian, Lagrangian and Hamiltonian. The fundamental equations (or evolution equations) of these Mechanics are derived from the variational calculus applied to the integral of action and these can be studied by using the methods of Lagrangian or Hamiltonian geometries. More general, the notions of higher order Lagrange or Hamilton spaces have been introduced and developed by the present author. The applications led to the notions of Lagrangian or Hamiltonian Analytical Mechanics of higher order. For short, in this text we aim to solve some difficult problems: The problem of geometrization of classical non conservative mechanical systems; The foundations of geometrical theory of new mechanics: Finslerian, Lagrangian and Hamiltonian;To determine the evolution equations of the classical mechanical systems for whose external forces depend on the hig...
Power Spectra beyond the Slow Roll Approximation in Theories with Non-Canonical Kinetic Terms
van de Bruck, Carsten
2014-01-01
We derive analytical expressions for the power spectra at the end of inflation in theories with two inflaton fields and non-canonical kinetic terms. We find that going beyond the slow-roll approximation is necessary and that the nature of the non-canonical terms have an important impact on the final power spectra at the end of inflation. We study five models numerically and find excellent agreement with our analytical results. Our results emphasise the fact that going beyond the slow-roll approximation is important in times of high-precision data coming from cosmological observations.
On the Discrete Kinetic Theory for Active Particles. Modelling the Immune Competition
I. Brazzoli
2006-01-01
Full Text Available This paper deals with the application of the mathematical kinetic theory for active particles, with discrete activity states, to the modelling of the immune competition between immune and cancer cells. The first part of the paper deals with the assessment of the mathematical framework suitable for the derivation of the models. Two specific models are derived in the second part, while some simulations visualize the applicability of the model to the description of biological events characterizing the immune competition. A final critical outlines some research perspectives.
Worked problems in heat, thermodynamics and kinetic theory for physics students
Pincherle, L; Green, L L
2013-01-01
Worked Problems in Heat, Thermodynamics and Kinetic Theory for Physics Students is a complementary to textbooks in physics. This book is a collection of exercise problems that have been part of tutorial classes in heat and thermodynamics at the University of London. This collection of exercise problems, with answers that are fully worked out, deals with various topics. This book poses problems covering the definition of temperature such as calculating the assigned value of the temperature of boiling water under specific conditions. This text also gives example of problems dealing with the fir
Theory of Multiwave Mixing within the Superconducting Kinetic-Inductance Traveling-Wave Amplifier
Erickson, Robert P
2016-01-01
We present a theory of parametric mixing within the coplanar waveguide (CPW) of a superconducting nonlinear kinetic-inductance traveling-wave (KIT) amplifier engineered with periodic dispersion loadings. This is done by first developing a metamaterial band theory of the dispersion-engineered KIT using a Floquet-Bloch construction and then applying it to the description of mixing of the nonlinear RF traveling waves. Our theory allows us to calculate signal gain vs. signal frequency in the presence of a frequency stop gap, based solely on loading design. We present results for both three-wave mixing (3WM), with applied DC bias, and four-wave mixing (4WM), without DC. Our theory predicts an intrinsic and deterministic origin to undulations of 4WM signal gain with signal frequency, apart from extrinsic sources, such as impedance mismatch, and shows that such undulations are absent from 3WM signal gain achievable with DC. Our theory is extensible to amplifiers based on Josephson junctions in a lumped LC transmissi...
Jao, C.-S.; Hau, L.-N.
2016-11-01
Electrostatic streaming instabilities have been proposed as the generation mechanism for the electrostatic solitary waves observed in various space plasma environments. Past studies on the subject have been mostly based on the kinetic theory and particle simulations. In this paper, we extend our recent study based on one-dimensional fluid theory and particle simulations to two-dimensional regimes for both bi-streaming and bump-on-tail streaming instabilities in electron-ion plasmas. Both linear fluid theory and kinetic simulations show that for bi-streaming instability, the oblique unstable modes tend to be suppressed by the increasing background magnetic field, while for bump-on-tail instability, the growth rates of unstable oblique modes are increased with increasing background magnetic field. For both instabilities, the fluid theory gives rise to the linear growth rates and the wavelengths of unstable modes in good agreement with those obtained from the kinetic simulations. For unmagnetized and weakly magnetized systems, the formed electrostatic structures tend to diminish after the long evolution, while for relatively stronger magnetic field cases, the solitary waves may merge and evolve to steady one-dimensional structures. Comparisons between one and two-dimensional results are made and the effects of the ion-to-electron mass ratio are also examined based on the fluid theory and kinetic simulations. The study concludes that the fluid theory plays crucial seeding roles in the kinetic evolution of electrostatic streaming instabilities.
Renormalized kinetic theory of classical fluids in and out of equilibrium
Daligault, Jerome
2011-01-01
We present a theory for the construction of renormalized kinetic equations to describe the dynamics of classical systems of particles in or out of equilibrium. A closed, self-consistent set of evolution equations is derived for the single-particle phase-space distribution function $f$, the correlation function $C=$, the retarded and advanced density response functions $\\chi^{R,A}=\\delta f/\\delta\\phi$ to an external potential $\\phi$, and the associated memory functions $\\Sigma^{R,A,C}$. The basis of the theory is an effective action functional $\\Omega$ of external potentials $\\phi$ that contains all information about the dynamical properties of the system. In particular, its functional derivatives generate successively the single-particle phase-space density $f$ and all the correlation and density response functions, which are coupled through an infinite hierarchy of evolution equations. Traditional renormalization techniques are then used to perform the closure of the hierarchy through memory functions. The l...
On the role of the chaotic velocity in relativistic kinetic theory
Moratto, Valdemar [Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Apartado Postal 55-534, 09340 México D.F. (Mexico); García-Perciante, A. L. [Departamento de Matemáticas Aplicadas y Sistemas, Universidad Autónoma Metropolitana-Cuajimalpa, Prol. Vasco de Quiroga 4871, México D. F. 05348 (Mexico)
2014-01-14
In this paper we revisit the concept of chaotic velocity within the context of relativistic kinetic theory. Its importance as the key ingredient which allows to clearly distinguish convective and dissipative effects is discussed to some detail. Also, by addressing the case of the two component mixture, the relevance of the barycentric comoving frame is established and thus the convenience for the introduction of peculiar velocities for each species. The fact that the decomposition of molecular velocity in systematic and peculiar components does not alter the covariance of the theory is emphasized. Moreover, we show that within an equivalent decomposition into space-like and time-like tensors, based on a generalization of the relative velocity concept, the Lorentz factor for the chaotic velocity can be expressed explicitly as an invariant quantity. This idea, based on Ellis' theorem, allows to foresee a natural generalization to the general relativistic case.
Theory for the anomalous electron transport in Hall effect thrusters. II. Kinetic model
Lafleur, T.; Baalrud, S. D.; Chabert, P.
2016-05-01
In Paper I [T. Lafleur et al., Phys. Plasmas 23, 053502 (2016)], we demonstrated (using particle-in-cell simulations) the definite correlation between an anomalously high cross-field electron transport in Hall effect thrusters (HETs), and the presence of azimuthal electrostatic instabilities leading to enhanced electron scattering. Here, we present a kinetic theory that predicts the enhanced scattering rate and provides an electron cross-field mobility that is in good agreement with experiment. The large azimuthal electron drift velocity in HETs drives a strong instability that quickly saturates due to a combination of ion-wave trapping and wave-convection, leading to an enhanced mobility many orders of magnitude larger than that expected from classical diffusion theory. In addition to the magnetic field strength, B0, this enhanced mobility is a strong function of the plasma properties (such as the plasma density) and therefore does not, in general, follow simple 1 /B02 or 1 /B0 scaling laws.
Experimental evidence of the role of viscosity in the molecular kinetic theory of dynamic wetting.
Duvivier, D; Seveno, D; Rioboo, R; Blake, T D; De Coninck, J
2011-11-01
We report an experimental study of the dynamics of spontaneous spreading of aqueous glycerol drops on glass. For a range of glycerol concentrations, we follow the evolution of the radius and contact angle over several decades of time and investigate the influence of solution viscosity. The application of the molecular kinetic theory to the resulting data allows us to extract the coefficient of contact-line friction ζ, the molecular jump frequency κ(0), and the jump length λ for each solution. Our results show that the modified theory, which explicitly accounts for the effect of viscosity, can successfully be applied to droplet spreading. The viscosity affects the jump frequency but not the jump length. In combining these data, we confirm that the contact-line friction of the solution/air interface against the glass is proportional to the viscosity and exponentially dependent on the work of adhesion.
Cantorian Fractal Space-Time Fluctuations in Turbulent Fluid Flows and the Kinetic Theory of Gases
Selvam, A M
1999-01-01
Fluid flows such as gases or liquids exhibit space-time fluctuations on all scales extending down to molecular scales. Such broadband continuum fluctuations characterise all dynamical systems in nature and are identified as selfsimilar fractals in the newly emerging multidisciplinary science of nonlinear dynamics and chaos. A cell dynamical system model has been developed by the author to quantify the fractal space-time fluctuations of atmospheric flows. The earth's atmosphere consists of a mixture of gases and obeys the gas laws as formulated in the kinetic theory of gases developed on probabilistic assumptions in 1859 by the physicist James Clerk Maxwell. An alternative theory using the concept of fractals and chaos is applied in this paper to derive these fundamental gas laws.
Zhang, Lei; Chen, Lingen; Sun, Fengrui
2016-03-01
The finite-time thermodynamic method based on probability analysis can more accurately describe various performance parameters of thermodynamic systems. Based on the relation between optimal efficiency and power output of a generalized Carnot heat engine with a finite high-temperature heat reservoir (heat source) and an infinite low-temperature heat reservoir (heat sink) and with the only irreversibility of heat transfer, this paper studies the problem of power optimization of chemically driven heat engine based on first and second order reaction kinetic theory, puts forward a model of the coupling heat engine which can be run periodically and obtains the effects of the finite-time thermodynamic characteristics of the coupling relation between chemical reaction and heat engine on the power optimization. The results show that the first order reaction kinetics model can use fuel more effectively, and can provide heat engine with higher temperature heat source to increase the power output of the heat engine. Moreover, the power fluctuation bounds of the chemically driven heat engine are obtained by using the probability analysis method. The results may provide some guidelines for the character analysis and power optimization of the chemically driven heat engines.
Hamiltonian closures for fluid models with four moments by dimensional analysis
Perin, M; Morrison, P J; Tassi, E
2015-01-01
Fluid reductions of the Vlasov-Amp{\\`e}re equations that preserve the Hamiltonian structure of the parent kinetic model are investigated. Hamiltonian closures using the first four moments of the Vlasov distribution are obtained, and all closures provided by a dimensional analysis procedure for satisfying the Jacobi identity are identified. Two Hamiltonian models emerge, for which the explicit closures are given, along with their Poisson brackets and Casimir invariants.
Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.
Gao, J
2016-01-01
Path-integral free energy perturbation (PI-FEP) theory is presented to directly determine the ratio of quantum mechanical partition functions of different isotopologs in a single simulation. Furthermore, a double averaging strategy is used to carry out the practical simulation, separating the quantum mechanical path integral exactly into two separate calculations, one corresponding to a classical molecular dynamics simulation of the centroid coordinates, and another involving free-particle path-integral sampling over the classical, centroid positions. An integrated centroid path-integral free energy perturbation and umbrella sampling (PI-FEP/UM, or simply, PI-FEP) method along with bisection sampling was summarized, which provides an accurate and fast convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. The PI-FEP method is illustrated by a number of applications, to highlight the computational precision and accuracy, the rule of geometrical mean in kinetic isotope effects, enhanced nuclear quantum effects in enzyme catalysis, and protein dynamics on temperature dependence of kinetic isotope effects.
Hu, Jinglei; Xu, Guang-Kui; Lipowsky, Reinhard; Weikl, Thomas R
2015-12-28
The adhesion of biological membranes is mediated by the binding of membrane-anchored receptor and ligand proteins. Central questions are how the binding kinetics of these proteins is affected by the membranes and by the membrane anchoring of the proteins. In this article, we (i) present detailed data for the binding of membrane-anchored proteins from coarse-grained molecular dynamics simulations and (ii) provide a theory that describes how the binding kinetics depends on the average separation and thermal roughness of the adhering membranes and on the anchoring, lengths, and length variations of the proteins. An important element of our theory is the tilt of bound receptor-ligand complexes and transition-state complexes relative to the membrane normals. This tilt results from an interplay of the anchoring energy and rotational entropy of the complexes and facilitates the formation of receptor-ligand bonds at membrane separations smaller than the preferred separation for binding. In our simulations, we have considered both lipid-anchored and transmembrane receptor and ligand proteins. We find that the binding equilibrium constant and binding on-rate constant of lipid-anchored proteins are considerably smaller than the binding constant and on-rate constant of rigid transmembrane proteins with identical binding domains.
Nataša Erceg
2016-11-01
Full Text Available In this study, we investigated students’ understanding of concepts related to the microscopic model of gas. We thoroughly reviewed the relevant literature and conducted think alouds with students by asking them to answer open-ended questions about the kinetic molecular theory of gases. Thereafter, we transformed the open-ended questions into multiple-choice questions, whereby distractors were based on the results of the think alouds. Thus, we obtained a set of 22 questions, which constitutes our current version of the kinetic molecular theory of gases concept inventory. The inventory has been administered to 250 students from different universities in Croatia, and its content validity has been investigated trough physics teacher surveys. The results of our study not only corroborate the existence of some already known student misconceptions, but also reveal new insights about a great spectrum of students’ misconceptions that had not been reported in earlier research (e.g., misconceptions about intermolecular potential energy and molecular velocity distribution. Moreover, we identified similar distribution of students’ responses across the surveyed student groups, despite the fact that they had been enrolled in different curricular environments.
Kinetic-molecular theory optimization algorithm based on Kent chaotic mapping
Gong, Huguang; Fan, Chaodong; Ouyang, Bo
2017-08-01
Aiming at the shortage that Kinetic-molecular theory optimization algorithm (KMTOA) is more likely to show premature convergence and the accuracy of searching for the optimum needs to be improved, a Kinetic-molecular theory optimization algorithm (KCKMTOA) based on Kent chaotic mapping was proposed. The algorithm utilizes the characteristics of chaotic algorithm, such as ergodicity, non-periodicity, randomness etc. When algorithm falls into the local optimum, Kent chaotic mapping is used to perform chaotic search around the local optimum to replace partial particles of original particle swarm in order to jump out from the local optimum to find the global optimum. As the algorithm is carried out, the radius of chaotic search decreases linearly, so as to ensure the precision of searching and speed of the algorithm. 20 classical test functions are taken into consideration in simulation experiments. After making a comprehensive comparison for the performance of searching for the optimum of DE, GA, QPSO, KMTOA and KCKMTOA in 20 classical test functions, the results of experiments show that this algorithm has obvious advantages in precision, speed and robustness optimization etc.
Aquilanti, Vincenzo; Coutinho, Nayara Dantas; Carvalho-Silva, Valter Henrique
2017-03-01
This article surveys the empirical information which originated both by laboratory experiments and by computational simulations, and expands previous understanding of the rates of chemical processes in the low-temperature range, where deviations from linearity of Arrhenius plots were revealed. The phenomenological two-parameter Arrhenius equation requires improvement for applications where interpolation or extrapolations are demanded in various areas of modern science. Based on Tolman's theorem, the dependence of the reciprocal of the apparent activation energy as a function of reciprocal absolute temperature permits the introduction of a deviation parameter d covering uniformly a variety of rate processes, from those where quantum mechanical tunnelling is significant and d 0, corresponding to the Pareto-Tsallis statistical weights: these generalize the Boltzmann-Gibbs weight, which is recovered for d = 0. It is shown here how the weights arise, relaxing the thermodynamic equilibrium limit, either for a binomial distribution if d > 0 or for a negative binomial distribution if d kinetics, where transport phenomena accelerate processes as the temperature increases; (ii) the sub-Arrhenius kinetics, where quantum mechanical tunnelling propitiates low-temperature reactivity; (iii) the anti-Arrhenius kinetics, where processes with no energetic obstacles are rate-limited by molecular reorientation requirements. Particular attention is given for case (i) to the treatment of diffusion and viscosity, for case (ii) to formulation of a transition rate theory for chemical kinetics including quantum mechanical tunnelling, and for case (iii) to the stereodirectional specificity of the dynamics of reactions strongly hindered by the increase of temperature. This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.
Hamiltonian hierarchy and the Hulthen potential
Gönül, B
2000-01-01
We deal with the Hamiltonian hierarchy problem of the Hulth\\'{e}n potential within the frame of the supersymmetric quantum mechanics and find that the associated superymmetric partner potentials simulate the effect of the centrifugal barrier. Incorporating the supersymmetric solutions and using the first-order perturbation theory we obtain an expression for the energy levels of theHulth\\'{e}n potential which gives satisfactory values for the non-zero angular momentum states.
Information, disturbance and Hamiltonian quantum feedback control
Doherty, A C; Jungman, G; Doherty, Andrew C.; Jacobs, Kurt; Jungman, Gerard
2001-01-01
We consider separating the problem of designing Hamiltonian quantum feedback control algorithms into a measurement (estimation) strategy and a feedback (control) strategy, and consider optimizing desirable properties of each under the minimal constraint that the available strength of both is limited. This motivates concepts of information extraction and disturbance which are distinct from those usually considered in quantum information theory. Using these concepts we identify an information trade-off in quantum feedback control.
On the Connection between Kinetic Monte Carlo and the Burton-Cabrera-Frank Theory
Patrone, Paul; Margetis, Dionisios; Einstein, T. L.
2013-03-01
In the many years since it was first proposed, the Burton- Cabrera-Frank (BCF) model of step-flow has been experimentally established as one of the cornerstones of surface physics. However, many questions remain regarding the underlying physical processes and theoretical assumptions that give rise to the BCF theory. In this work, we formally derive the BCF theory from an atomistic, kinetic Monte Carlo model of the surface in 1 +1 dimensions with one step. Our analysis (i) shows how the BCF theory describes a surface with a low density of adsorbed atoms, and (ii) establishes a set of near-equilibrium conditions ensuring that the theory remains valid for all times. Support for PP was provided by the NIST-ARRA Fellowship Award No. 70NANB10H026 through UMD. Support for TLE and PP was also provided by the CMTC at UMD, with ancillary support from the UMD MRSEC. Support for DM was provided by NSF DMS0847587 at UMD.
1999-01-01
The effective theory of low frequency fluctuations of selfinteracting scalar fields is constructed in the broken symmetry phase. The theory resulting from integrating fluctuations with frequencies much above the spontanously generated mass scale $(p_0>>M)$ is found to be local. Non-local dynamics, especially Landau damping emerges under the effect of fluctuations in the $p_0 \\sim M$ region. A kinetic theory of relativistic scalar gas particles interacting via their locally variable mass with ...
An alternative Hamiltonian formulation for the Pais-Uhlenbeck oscillator
Masterov, Ivan
2015-01-01
Ostrogradsky's method allows one to construct Hamiltonian formulation for a higher derivative system. An application of this approach to the Pais-Uhlenbeck oscillator yields the Hamiltonian which is unbounded from below. This leads to the ghost problem in quantum theory. In order to avoid this nasty feature, the technique previously developed in [Acta Phys. Polon. B 36 (2005) 2115] is used to construct an alternative Hamiltonian formulation for the multidimensional Pais-Uhlenbeck oscillator of arbitrary even order with distinct frequencies of oscillation. This construction is also generalized to the case of an N=2 supersymmetric Pais-Uhlenbeck oscillator.
An alternative Hamiltonian formulation for the Pais-Uhlenbeck oscillator
Masterov, Ivan
2016-01-01
Ostrogradsky's method allows one to construct Hamiltonian formulation for a higher derivative system. An application of this approach to the Pais-Uhlenbeck oscillator yields the Hamiltonian which is unbounded from below. This leads to the ghost problem in quantum theory. In order to avoid this nasty feature, the technique previously developed in [7] is used to construct an alternative Hamiltonian formulation for the multidimensional Pais-Uhlenbeck oscillator of arbitrary even order with distinct frequencies of oscillation. This construction is also generalized to the case of an N = 2 supersymmetric Pais-Uhlenbeck oscillator.
Quantum simulation of a three-body interaction Hamiltonian on an NMR quantum computer
Tseng, C H; Sharf, Y; Knill, E H; Laflamme, R; Havel, T F; Cory, D G
2000-01-01
Extensions of average Hamiltonian theory to quantum computation permit the design of arbitrary Hamiltonians, allowing rotations throughout a large Hilbert space. In this way, the kinematics and dynamics of any quantum system may be simulated by a quantum computer. A basis mapping between the systems dictates the average Hamiltonian in the quantum computer needed to implement the desired Hamiltonian in the simulated system. The flexibility of the procedure is illustrated with NMR on 13-C labelled Alanine by creating the non-physical Hamiltonian ZZZ corresponding to a three body interaction.
Quantum simulation of a three-body-interaction Hamiltonian on an NMR quantum computer
Tseng, C. H. [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Somaroo, S. [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Sharf, Y. [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Knill, E. [Theoretical Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87455 (United States); Laflamme, R. [Theoretical Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87455 (United States); Havel, T. F. [BCMP Harvard Medical School, 240 Longwood Avenue, Boston Massachusetts 02115 (United States); Cory, D. G. [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)
2000-01-01
Extensions of average Hamiltonian theory to quantum computation permit the design of arbitrary Hamiltonians, allowing rotations throughout a large Hilbert space. In this way, the kinematics and dynamics of any quantum system may be simulated by a quantum computer. A basis mapping between the systems dictates the average Hamiltonian in the quantum computer needed to implement the desired Hamiltonian in the simulated system. The flexibility of the procedure is illustrated with NMR on {sup 13}C labeled alanine by creating the nonphysical Hamiltonian {sigma}{sub z}{sigma}{sub z}{sigma}{sub z} corresponding to a three-body interaction. (c) 1999 The American Physical Society.
Kinetic theory of age-structured stochastic birth-death processes
Greenman, Chris D.; Chou, Tom
2016-01-01
Classical age-structured mass-action models such as the McKendrick-von Foerster equation have been extensively studied but are unable to describe stochastic fluctuations or population-size-dependent birth and death rates. Stochastic theories that treat semi-Markov age-dependent processes using, e.g., the Bellman-Harris equation do not resolve a population's age structure and are unable to quantify population-size dependencies. Conversely, current theories that include size-dependent population dynamics (e.g., mathematical models that include carrying capacity such as the logistic equation) cannot be easily extended to take into account age-dependent birth and death rates. In this paper, we present a systematic derivation of a new, fully stochastic kinetic theory for interacting age-structured populations. By defining multiparticle probability density functions, we derive a hierarchy of kinetic equations for the stochastic evolution of an aging population undergoing birth and death. We show that the fully stochastic age-dependent birth-death process precludes factorization of the corresponding probability densities, which then must be solved by using a Bogoliubov--Born--Green--Kirkwood--Yvon-like hierarchy. Explicit solutions are derived in three limits: no birth, no death, and steady state. These are then compared with their corresponding mean-field results. Our results generalize both deterministic models and existing master equation approaches by providing an intuitive and efficient way to simultaneously model age- and population-dependent stochastic dynamics applicable to the study of demography, stem cell dynamics, and disease evolution.
Dynamic kinetic energy potential for orbital-free density functional theory.
Neuhauser, Daniel; Pistinner, Shlomo; Coomar, Arunima; Zhang, Xu; Lu, Gang
2011-04-14
A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.
Applications of Noether conservation theorem to Hamiltonian systems
Mouchet, Amaury
2016-09-01
The Noether theorem connecting symmetries and conservation laws can be applied directly in a Hamiltonian framework without using any intermediate Lagrangian formulation. This requires a careful discussion about the invariance of the boundary conditions under a canonical transformation and this paper proposes to address this issue. Then, the unified treatment of Hamiltonian systems offered by Noether's approach is illustrated on several examples, including classical field theory and quantum dynamics.
Applications of Noether conservation theorem to Hamiltonian systems
Mouchet, Amaury
2016-01-01
The Noether theorem connecting symmetries and conservation laws can be applied directly in a Hamiltonian framework without using any intermediate Lagrangian formulation. This requires a careful discussion about the invariance of the boundary conditions under a canonical transformation and this paper proposes to address this issue. Then, the unified treatment of Hamiltonian systems offered by Noether's approach is illustrated on several examples, including classical field theory and quantum dynamics.
Somers, Kieran P; Simmie, John M; Metcalfe, Wayne K; Curran, Henry J
2014-03-21
Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion properties of such molecules. To this end, the potential energy surfaces for the pyrolysis relevant reactions of the biofuel candidate 2-methylfuran have been characterized using quantum chemical methods (CBS-QB3, CBS-APNO and G3). Canonical transition state theory is employed to determine the high-pressure limiting kinetics, k(T), of elementary reactions. Rice-Ramsperger-Kassel-Marcus theory with an energy grained master equation is used to compute pressure-dependent rate constants, k(T,p), and product branching fractions for the multiple-well, multiple-channel reaction pathways which typify the pyrolysis reactions of the title species. The unimolecular decomposition of 2-methylfuran is shown to proceed via hydrogen atom transfer reactions through singlet carbene intermediates which readily undergo ring opening to form collisionally stabilised acyclic C5H6O isomers before further decomposition to C1-C4 species. Rate constants for abstraction by the hydrogen atom and methyl radical are reported, with abstraction from the alkyl side chain calculated to dominate. The fate of the primary abstraction product, 2-furanylmethyl radical, is shown to be thermal decomposition to the n-butadienyl radical and carbon monoxide through a series of ring opening and hydrogen atom transfer reactions. The dominant bimolecular products of hydrogen atom addition reactions are found to be furan and methyl radical, 1-butene-1-yl radical and carbon monoxide and vinyl ketene and methyl radical. A kinetic mechanism is assembled with computer simulations in good agreement with shock tube speciation profiles taken from the literature. The kinetic mechanism developed herein can be used in future chemical kinetic modelling studies on the pyrolysis and oxidation of 2-methylfuran
Diagonalization of bosonic quadratic Hamiltonians by Bogoliubov transformations
Nam, Phan Thanh; Napiorkowski, Marcin; Solovej, Jan Philip
2016-01-01
We provide general conditions for which bosonic quadratic Hamiltonians on Fock spaces can be diagonalized by Bogoliubov transformations. Our results cover the case when quantum systems have infinite degrees of freedom and the associated one-body kinetic and paring operators are unbounded. Our...
Diagonalization of bosonic quadratic Hamiltonians by Bogoliubov transformations
Nam, Phan Thanh; Napiorkowski, Marcin; Solovej, Jan Philip
2016-01-01
We provide general conditions for which bosonic quadratic Hamiltonians on Fock spaces can be diagonalized by Bogoliubov transformations. Our results cover the case when quantum systems have infinite degrees of freedom and the associated one-body kinetic and paring operators are unbounded. Our...
Dujko, Sasa
2016-09-01
In this work we review the progress achieved over the last few decades in the fundamental kinetic theory of charged particle swarms with the focus on numerical techniques for the solution of Boltzmann's equation for electrons, as well as on the development of fluid models. We present a time-dependent multi term solution of Boltzmann's equation valid for electrons and positrons in varying configurations of electric and magnetic fields. The capacity of a theory and associated computer code will be illustrated by considering the heating mechanisms for electrons in radio-frequency electric and magnetic fields in a collision-dominated regime under conditions when electron transport is greatly affected by non-conservative collisions. The kinetic theory for solving the Boltzmann equation will be followed by a fluid equation description of charged particle swarms in both the hydrodynamic and non-hydrodynamic regimes, highlighting (i) the utility of momentum transfer theory for evaluating collisional terms in the balance equations and (ii) closure assumptions and approximations. The applications of this theory are split into three sections. First, we will present our 1.5D model of Resistive Plate Chambers (RPCs) which are used for timing and triggering purposes in many high energy physics experiments. The model is employed to study the avalanche to streamer transition in RPCs under the influence of space charge effects and photoionization. Second, we will discuss our high-order fluid model for streamer discharges. Particular emphases will be placed on the correct implementation of transport data in streamer models as well as on the evaluation of the mean-energy-dependent collision rates for electrons required as an input in the high-order fluid model. In the last segment of this work, we will present our model to study the avalanche to streamer transition in non-polar fluids. Using a Monte Carlo simulation technique we have calculated transport coefficients for electrons in
Rate theory of solvent exchange and kinetics of Li(+) - BF4 (-)/PF6 (-) ion pairs in acetonitrile.
Dang, Liem X; Chang, Tsun-Mei
2016-09-07
In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li(+) and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li(+) in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li(+)-[BF4] and Li(+)-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li(+). We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li(+)-[BF4] and Li(+)-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.
Ickes, Luisa; Welti, André; Lohmann, Ulrike
2017-02-01
Heterogeneous ice formation by immersion freezing in mixed-phase clouds can be parameterized in general circulation models (GCMs) by classical nucleation theory (CNT). CNT parameterization schemes describe immersion freezing as a stochastic process, including the properties of insoluble aerosol particles in the droplets. There are different ways to parameterize the properties of aerosol particles (i.e., contact angle schemes), which are compiled and tested in this paper. The goal of this study is to find a parameterization scheme for GCMs to describe immersion freezing with the ability to shift and adjust the slope of the freezing curve compared to homogeneous freezing to match experimental data. We showed in a previous publication that the resulting freezing curves from CNT are very sensitive to unconstrained kinetic and thermodynamic parameters in the case of homogeneous freezing. Here we investigate how sensitive the outcome of a parameter estimation for contact angle schemes from experimental data is to unconstrained kinetic and thermodynamic parameters. We demonstrate that the parameters describing the contact angle schemes can mask the uncertainty in thermodynamic and kinetic parameters. Different CNT formulations are fitted to an extensive immersion freezing dataset consisting of size-selected measurements as a function of temperature and time for different mineral dust types, namely kaolinite, illite, montmorillonite, microcline (K-feldspar), and Arizona test dust. We investigated how accurate different CNT formulations (with estimated fit parameters for different contact angle schemes) reproduce the measured freezing data, especially the time and particle size dependence of the freezing process. The results are compared to a simplified deterministic freezing scheme. In this context, we evaluated which CNT-based parameterization scheme able to represent particle properties is the best choice to describe immersion freezing in a GCM.
Thermodynamics and Kinetic Theory of Relativistic Gases in 2-D Cosmological Models
Kremer, G M
2002-01-01
A kinetic theory of relativistic gases in a two-dimensional space is developed in order to obtain the equilibrium distribution function and the expressions for the fields of energy per particle, pressure, entropy per particle and heat capacities in equilibrium. Furthermore, by using the method of Chapman and Enskog for a kinetic model of the Boltzmann equation the non-equilibrium energy-momentum tensor and the entropy production rate are determined for a universe described by a two-dimensional Robertson-Walker metric. The solutions of the gravitational field equations that consider the non-equilibrium energy-momentum tensor - associated with the coefficient of bulk viscosity - show that opposed to the four-dimensional case, the cosmic scale factor attains a maximum value at a finite time decreasing to a "big crunch" and that there exists a solution of the gravitational field equations corresponding to a "false vacuum". The evolution of the fields of pressure, energy density and entropy production rate with th...
Kinetic Theory of a Confined Quasi-Two-Dimensional Gas of Hard Spheres
J. Javier Brey
2017-02-01
Full Text Available The dynamics of a system of hard spheres enclosed between two parallel plates separated a distance smaller than two particle diameters is described at the level of kinetic theory. The interest focuses on the behavior of the quasi-two-dimensional fluid seen when looking at the system from above or below. In the first part, a collisional model for the effective two-dimensional dynamics is analyzed. Although it is able to describe quite well the homogeneous evolution observed in the experiments, it is shown that it fails to predict the existence of non-equilibrium phase transitions, and in particular, the bimodal regime exhibited by the real system. A critical revision analysis of the model is presented , and as a starting point to get a more accurate description, the Boltzmann equation for the quasi-two-dimensional gas has been derived. In the elastic case, the solutions of the equation verify an H-theorem implying a monotonic tendency to a non-uniform steady state. As an example of application of the kinetic equation, here the evolution equations for the vertical and horizontal temperatures of the system are derived in the homogeneous approximation, and the results compared with molecular dynamics simulation results.
Kinetic theory approach to modeling of cellular repair mechanisms under genome stress.
Jinpeng Qi
Full Text Available Under acute perturbations from outer environment, a normal cell can trigger cellular self-defense mechanism in response to genome stress. To investigate the kinetics of cellular self-repair process at single cell level further, a model of DNA damage generating and repair is proposed under acute Ion Radiation (IR by using mathematical framework of kinetic theory of active particles (KTAP. Firstly, we focus on illustrating the profile of Cellular Repair System (CRS instituted by two sub-populations, each of which is made up of the active particles with different discrete states. Then, we implement the mathematical framework of cellular self-repair mechanism, and illustrate the dynamic processes of Double Strand Breaks (DSBs and Repair Protein (RP generating, DSB-protein complexes (DSBCs synthesizing, and toxins accumulating. Finally, we roughly analyze the capability of cellular self-repair mechanism, cellular activity of transferring DNA damage, and genome stability, especially the different fates of a certain cell before and after the time thresholds of IR perturbations that a cell can tolerate maximally under different IR perturbation circumstances.
On the evaluation of the non-interacting kinetic energy in density functional theory.
Peach, Michael J G; Griffiths, David G J; Tozer, David J
2012-04-14
The utility of both an orbital-free and a single-orbital expression for computing the non-interacting kinetic energy in density functional theory is investigated for simple atomic systems. The accuracy of both expressions is governed by the extent to which the Kohn-Sham equation is solved for the given exchange-correlation functional and so special attention is paid to the influence of finite Gaussian basis sets. The orbital-free expression is a statement of the virial theorem and its accuracy is quantified. The accuracy of the single-orbital expression is sensitive to the choice of Kohn-Sham orbital. The use of particularly compact orbitals is problematic because the failure to solve the Kohn-Sham equation exactly in regions where the orbital has decayed to near-zero leads to unphysical behaviour in regions that contribute to the kinetic energy, rendering it inaccurate. This problem is particularly severe for core orbitals, which would otherwise appear attractive due to their formally nodeless nature. The most accurate results from the single-orbital expression are obtained using the relatively diffuse, highest occupied orbitals, although special care is required at orbital nodes.
Generalized quantum kinetic expansion: Higher-order corrections to multichromophoric Förster theory.
Wu, Jianlan; Gong, Zhihao; Tang, Zhoufei
2015-08-21
For a general two-cluster energy transfer network, a new methodology of the generalized quantum kinetic expansion (GQKE) method is developed, which predicts an exact time-convolution equation for the cluster population evolution under the initial condition of the local cluster equilibrium state. The cluster-to-cluster rate kernel is expanded over the inter-cluster couplings. The lowest second-order GQKE rate recovers the multichromophoric Förster theory (MCFT) rate. The higher-order corrections to the MCFT rate are systematically included using the continued fraction resummation form, resulting in the resummed GQKE method. The reliability of the GQKE methodology is verified in two model systems, revealing the relevance of higher-order corrections.
Effective-Field Theory for Kinetic Ising Model on Honeycomb Lattice
SHI Xiao-Ling; WEI Guo-Zhu
2009-01-01
As an analytical method, the effective-field theory (EFT) is used to study the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field. The effective-field equations of motion of the average magnetization are given for the honeycomb lattice (Z = 3). The Liapunov exponent A is calculated for discussing the stability of the magnetization and it is used to determine the phase boundary. In the field amplitude ho / Z J-temperature T/ Z J plane, the phase boundary separating the dynamic ordered and the disordered phase has been drawn. In contrast to previous analytical results that predicted a tricritical point separating a dynamic phase boundary line of continuous and discontinuous transitions, we find that the transition is always continuous. There is inconsistency between our results and previous analytical restdts, because they do not introduce sufficiently strong fluctuations.
Theory of Kinetics of Registration and Anti-Registration in Lipid Bilayers
Olmsted, Peter; Williamson, John
Lipid bilayer leaflets are often treated as if they are coupled; i.e., that the two leaflets undergo simultaneous transitions between phases, and that domains involve both leaflets together in a registered fashion. We present theory and simulation showing how interleaflet couplings and hydrophobic mismatch can lead to a complex phase diagram with multiple metastable two-phase and three-phase states. Many of these states can be discerned in the experimental literature, and are expected in the early stages of coarsening when domains are sub-micron (and thus perhaps of significance to lipid rafts). We present different kinetic scenarios for transitions between these state, and show how lipid flip flop can surprisingly lead to non-symmetric anti-registered patterns.
Khorashadizadeh, S. M., E-mail: smkhorashadi@birjand.ac.ir; Rastbood, E. [Physics Department, University of Birjand, Birjand 97179-63384 (Iran, Islamic Republic of); Niknam, A. R. [Laser and Plasma Research Institute, Shahid Beheshti University, G.C., Tehran 19839-63113 (Iran, Islamic Republic of)
2015-07-15
The evolution of filamentation instability in a weakly ionized current-carrying plasma with nonextensive distribution was studied in the diffusion frequency region, taking into account the effects of electron-neutral collisions. Using the kinetic theory, Lorentz transformation formulas, and Bhatnagar-Gross-Krook collision model, the generalized dielectric permittivity functions of this plasma system were achieved. By obtaining the dispersion relation of low-frequency waves, the possibility of filamentation instability and its growth rate were investigated. It was shown that collisions can increase the maximum growth rate of instability. The analysis of temporal evolution of filamentation instability revealed that the growth rate of instability increased by increasing the q-parameter and electron drift velocity. Finally, the results of Maxwellian and q-nonextensive velocity distributions were compared and discussed.
Exact kinetic theory for the instability of an electron beam in a hot magnetized plasma
Timofeev, I V
2013-01-01
Efficiency of collective beam-plasma interaction strongly depends on the growth rates of dominant instabilities excited in the system. Nevertheless, exact calculations of the full unstable spectrum in the framework of relativistic kinetic theory for arbitrary magnetic fields and particle distributions were unknown until now. In this paper we give an example of such a calculation answering the question whether the finite thermal spreads of plasma electrons are able to suppress the fastest growing modes in the beam-plasma system. It is shown that nonrelativistic temperatures of Maxwellian plasmas can stabilize only the oblique instabilities of relativistic beam. On the contrary, non-Maxwellian tails typically found in laboratory beam-plasma experiments are able to substantially reduce the growth rate of the dominant longitudinal modes affecting the efficiency of turbulent plasma heating.
Bartelmann, Matthias; Kozlikin, Elena; Lilow, Robert; Dombrowski, Johannes; Mildenberger, Julius
2016-01-01
In earlier work, we have developed a Kinetic Field Theory (KFT) for cosmological structure formation and showed that the non-linear density-fluctuation power spectrum known from numerical simulations can be reproduced quite well even if particle interactions are taken into account to first order only. Besides approximating gravitational interactions, we had to truncate the initial correlation hierarchy of particle momenta at the second order. Here, we substantially simplify KFT. We show that its central object, the free generating functional, can be factorized, taking the full hierarchy of momentum correlations into account. The factors appearing in the generating functional have a universal form and can thus be tabulated for fast access in perturbation schemes. Our results show that the complete hierarchy of initial momentum correlations is responsible for a characteristic deformation in the density-fluctuation power spectrum, caused by mode transport independent of the particle interaction. At the present e...
A kinetic theory treatment of heat transfer in plane Poiseuille flow with uniform pressure
Bahrami, Parviz A.
1992-01-01
Plane compressible Poiseuille flow with uniform pressure (Couette flow with stationary boundaries) is revisited where the Lees two-steam method with the Enskog equation of change is applied. Single particle velocity distribution functions are chosen, which preserve the essential physical features of this flow with arbitrary but uniform plate temperatures and gas pressure. Lower moments are shown to lead to expressions for the parameter functions, molecular number densities, and temperatures which are entirely in agreement with those obtained in the analysis of Lees for compressible plane Couette flow in the limit of low Mach number and vanishing mean gas velocity. Important simplifications result, which are helpful in gaining insight into the power of kinetic theory in fluid mechanics. The temperature distribution, heat flux, as well as density, are completely determined for the whole range of Knudson numbers from free molecular flow to the continuum regime, when the pressure level is specified.
Approach to the origin of turbulence on the basis of two-point kinetic theory
Tsuge, S.
1974-01-01
Equations for the fluctuation correlation in an incompressible shear flow are derived on the basis of kinetic theory, utilizing the two-point distribution function which obeys the BBGKY hierarchy equation truncated with the hypothesis of 'ternary' molecular chaos. The step from the molecular to the hydrodynamic description is accomplished by a moment expansion which is a two-point version of the thirteen-moment method, and which leads to a series of correlation equations, viz., the two-point counterparts of the continuity equation, the Navier-Stokes equation, etc. For almost parallel shearing flows the two-point equation is separable and reduces to two Orr-Sommerfeld equations with different physical implications.
Bifurcation of resistive wall mode dynamics predicted by magnetohydrodynamic-kinetic hybrid theory
Yang, S. X.; Wang, Z. X., E-mail: zxwang@dlut.edu.cn [Key Laboratory of Materials Modification by Beams of the Ministry of Education, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China); Wang, S.; Hao, G. Z., E-mail: haogz@swip.ac.cn; Song, X. M.; Wang, A. K. [Southwestern Institute of Physics, P.O.Box 432, Chengdu 610041 (China); Liu, Y. Q. [Culham Centre for Fusion Energy, Culham Science Centre, Abingdon OX14 3DB (United Kingdom); Southwestern Institute of Physics, P.O.Box 432, Chengdu 610041 (China)
2015-09-15
The magnetohydrodynamic-kinetic hybrid theory has been extensively and successfully applied for interpreting experimental observations of macroscopic, low frequency instabilities, such as the resistive wall mode, in fusion plasmas. In this work, it is discovered that an analytic version of the hybrid formulation predicts a bifurcation of the mode dynamics while varying certain physical parameters of the plasma, such as the thermal particle collisionality or the ratio of the thermal ion to electron temperatures. This bifurcation can robustly occur under reasonably large parameter spaces as well as with different assumptions, for instance, on the particle collision model. Qualitatively similar bifurcation features are also observed in full toroidal computations presented in this work, based on a non-perturbative hybrid formulation.
Tran, Fabien; Blaha, Peter
2017-05-04
Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.
Exact kinetic theory for the instability of an electron beam in a hot magnetized plasma
Timofeev, I. V.; Annenkov, V. V. [Budker Institute of Nuclear Physics SB RAS, Novosibirsk, Russia Novosibirsk State University, Novosibirsk (Russian Federation)
2013-09-15
Efficiency of collective beam-plasma interaction strongly depends on the growth rates of dominant instabilities excited in the system. Nevertheless, exact calculations of the full unstable spectrum in the framework of relativistic kinetic theory for arbitrary magnetic fields and particle distributions were unknown until now. In this paper, we give an example of such a calculation answering the question whether the finite thermal spreads of plasma electrons are able to suppress the fastest growing modes in the beam-plasma system. It is shown that nonrelativistic temperatures of Maxwellian plasmas can stabilize only the oblique instabilities of relativistic beam. On the contrary, non-Maxwellian tails typically found in laboratory beam-plasma experiments are able to substantially reduce the growth rate of the dominant longitudinal modes affecting the efficiency of turbulent plasma heating.
Action-minimizing methods in Hamiltonian dynamics
Sorrentino, Alfonso
2015-01-01
John Mather's seminal works in Hamiltonian dynamics represent some of the most important contributions to our understanding of the complex balance between stable and unstable motions in classical mechanics. His novel approach-known as Aubry-Mather theory-singles out the existence of special orbits and invariant measures of the system, which possess a very rich dynamical and geometric structure. In particular, the associated invariant sets play a leading role in determining the global dynamics of the system. This book provides a comprehensive introduction to Mather's theory, and can serve as a
Chromatic roots and hamiltonian paths
Thomassen, Carsten
2000-01-01
We present a new connection between colorings and hamiltonian paths: If the chromatic polynomial of a graph has a noninteger root less than or equal to t(n) = 2/3 + 1/3 (3)root (26 + 6 root (33)) + 1/3 (3)root (26 - 6 root (33)) = 1.29559.... then the graph has no hamiltonian path. This result...
Lax operator algebras and Hamiltonian integrable hierarchies
Sheinman, Oleg K
2009-01-01
We consider the theory of Lax equations in complex simple and reductive classical Lie algebras with the spectral parameter on a Riemann surface of finite genus. Our approach is based on the new objects -- the Lax operator algebras, and develops the approach of I.Krichever treating the $\\gl(n)$ case. For every Lax operator considered as the mapping sending a point of the cotangent bundle on the space of extended Tyrin data to an element of the corresponding Lax operator algebra we construct the hierarchy of mutually commuting flows given by Lax equations and prove that those are Hamiltonian with respect to the Krichever-Phong symplectic structure. The corresponding Hamiltonians give integrable finite-dimensional Hitchin-type systems. For example we derive elliptic $A_n$, $C_n$, $D_n$ Calogero-Moser systems in frame of our approach.
Lax operator algebras and Hamiltonian integrable hierarchies
Sheinman, Oleg K [Steklov Mathematical Institute, Russian Academy of Sciences, Moscow (Russian Federation)
2011-02-28
This paper considers the theory of Lax equations with a spectral parameter on a Riemann surface, proposed by Krichever in 2001. The approach here is based on new objects, the Lax operator algebras, taking into consideration an arbitrary complex simple or reductive classical Lie algebra. For every Lax operator, regarded as a map sending a point of the cotangent bundle on the space of extended Tyurin data to an element of the corresponding Lax operator algebra, a hierarchy of mutually commuting flows given by the Lax equations is constructed, and it is proved that they are Hamiltonian with respect to the Krichever-Phong symplectic structure. The corresponding Hamiltonians give integrable finite-dimensional Hitchin-type systems. For example, elliptic A{sub n}, C{sub n}, and D{sub n} Calogero-Moser systems are derived in the framework of our approach. Bibliography: 13 titles.
Hamiltonian Approach To Dp-Brane Noncommutativity
Nikolic, B.; Sazdovic, B.
2010-07-01
In this article we investigate Dp-brane noncommutativity using Hamiltonian approach. We consider separately open bosonic string and type IIB superstring which endpoints are attached to the Dp-brane. From requirement that Hamiltonian, as the time translation generator, has well defined derivatives in the coordinates and momenta, we obtain boundary conditions directly in the canonical form. Boundary conditions are treated as canonical constraints. Solving them we obtain initial coordinates in terms of the effective ones as well as effective momenta. Presence of momenta implies noncommutativity of the initial coordinates. Effective theory, defined as initial one on the solution of boundary conditions, is its Ω even projection, where Ω is world-sheet parity transformation Ω:σ→-σ. The effective background fields are expressed in terms of Ω even and squares of the Ω odd initial background fields.
Hamiltonian partial differential equations and applications
Nicholls, David; Sulem, Catherine
2015-01-01
This book is a unique selection of work by world-class experts exploring the latest developments in Hamiltonian partial differential equations and their applications. Topics covered within are representative of the field’s wide scope, including KAM and normal form theories, perturbation and variational methods, integrable systems, stability of nonlinear solutions as well as applications to cosmology, fluid mechanics and water waves. The volume contains both surveys and original research papers and gives a concise overview of the above topics, with results ranging from mathematical modeling to rigorous analysis and numerical simulation. It will be of particular interest to graduate students as well as researchers in mathematics and physics, who wish to learn more about the powerful and elegant analytical techniques for Hamiltonian partial differential equations.
Theory of First Order Chemical Kinetics at the Critical Point of Solution.
Baird, James Kern; Lang, Joshua R
2017-09-27
Liquid mixtures, which have a phase diagram exhibiting a miscibility gap ending in a critical point of solution, have been used as solvents for chemical reactions. The reaction rate in the forward direction has often been observed to slow down as a function of temperature in the critical region. Theories based upon the Gibbs free energy of reaction as the driving force for chemical change have been invoked to explain this behavior. With the assumption that the reaction is proceeding under relaxation conditions, these theories expand the free energy in a Taylor series about the position of equilibrium. Since the free energy is zero at equilibrium, the leading term in the Taylor series is proportional to the first derivative of the free energy with respect to the extent of reaction. To analyze the critical behavior of this derivative, the theories invoke the principle of critical point isomorphism, which is thought to govern all critical phenomena. They find that the derivative goes to zero in the critical region, which accounts for the slowing down observed in the reaction rate. As has been pointed out, however, most experimental rate investigations have been carried out under irreversible conditions as opposed to relaxation conditions [Shen et al. J. Phys. Chem. A 2015, 119, 8784 - 8791]. Below, we consider a reaction governed by first order kinetics and invoke transition state theory to take into account the irreversible conditions. We express the apparent activation energy in terms of thermodynamic derivatives evaluated under standard conditions as well as the pseudo-equilibrium conditions associated with the reactant and the activated complex. We show that these derivatives approach infinity in the critical region. The apparent activation energy follows this behavior, and its divergence accounts for the slowing down of the reaction rate.
Patowary, Suparna; Pisterzi, Luca F; Biener, Gabriel; Holz, Jessica D; Oliver, Julie A; Wells, James W; Raicu, Valerică
2015-04-07
Förster resonance energy transfer (FRET) is a nonradiative process for the transfer of energy from an optically excited donor molecule (D) to an acceptor molecule (A) in the ground state. The underlying theory predicting the dependence of the FRET efficiency on the sixth power of the distance between D and A has stood the test of time. In contrast, a comprehensive kinetic-based theory developed recently for FRET efficiencies among multiple donors and acceptors in multimeric arrays has waited for further testing. That theory has been tested in the work described in this article using linked fluorescent proteins located in the cytoplasm and at the plasma membrane of living cells. The cytoplasmic constructs were fused combinations of Cerulean as donor (D), Venus as acceptor (A), and a photo-insensitive molecule (Amber) as a nonfluorescent (N) place holder: namely, NDAN, NDNA, and ADNN duplexes, and the fully fluorescent quadruplex ADAA. The membrane-bound constructs were fused combinations of GFP2 as donor (D) and eYFP as acceptor (A): namely, two fluorescent duplexes (i.e., DA and AD) and a fluorescent triplex (ADA). According to the theory, the FRET efficiency of a multiplex such as ADAA or ADA can be predicted from that of analogs containing a single acceptor (e.g., NDAN, NDNA, and ADNN, or DA and AD, respectively). Relatively small but statistically significant differences were observed between the measured and predicted FRET efficiencies of the two multiplexes. While elucidation of the cause of this mismatch could be a worthy endeavor, the discrepancy does not appear to question the theoretical underpinnings of a large family of FRET-based methods for determining the stoichiometry and quaternary structure of complexes of macromolecules in living cells.
Kinetic Theory of Meteor Plasma in the Earth's atmosphere: Implications for Radar Head Echo
Dimant, Y. S.; Oppenheim, M. M.
2015-12-01
Every second millions of tiny meteoroids hit the Earth from space, vast majority too small to be observed visually. However, radars detect the plasma they generate and use the collected data to characterize the incoming meteoroids and the atmosphere in which they disintegrate. This diagnostics requires a detailed quantitative understanding of formation of the meteor plasma and how it interacts with the Earth's atmosphere. Fast-descending meteoroids become detectable to radars after they heat due to collisions with atmospheric molecules sufficiently and start ablating. The ablated material then collides into atmospheric molecules and forms plasma around the meteoroid. Reflection of radar pulses from this plasma produces a localized signal called a head echo often accompanied by a much longer non-specular trail (see the Figure). Using first principles, we have developed a consistent collisional kinetic theory of the near-meteoroid plasma responsible for the radar head echo. This theory produces analytic expressions describing the ion and neutral velocity distributions along with the detailed 3-D spatial structure of the near-meteoroid plasma. These expressions predict a number of unexpected features such as shell-like velocity distributions. This theory shows that the meteoroid plasma develops over a length-scale close to the ion mean free path with a strongly non-Maxwellian velocity distribution. The spatial distribution of the plasma density shows significant deviations from a Gaussian law usually employed in head-echo modeling. This analytical model will serve as a basis for a more accurate quantitative interpretation of radar measurements, estimates of the ionization efficiency, and should help calculate meteoroid and atmosphere parameters from radar head-echo observations. This theory could also help clarify the physical nature of electromagnetic pulses observed during recent meteor showers and associated with the passage of fast-moving meteors through the
Nonperturbative light-front Hamiltonian methods
Hiller, J R
2016-01-01
We examine the current state-of-the-art in nonperturbative calculations done with Hamiltonians constructed in light-front quantization of various field theories. The language of light-front quantization is introduced, and important (numerical) techniques, such as Pauli--Villars regularization, discrete light-cone quantization, basis light-front quantization, the light-front coupled-cluster method, the renormalization group procedure for effective particles, sector-dependent renormalization, and the Lanczos diagonalization method, are surveyed. Specific applications are discussed for quenched scalar Yukawa theory, $\\phi^4$ theory, ordinary Yukawa theory, supersymmetric Yang--Mills theory, quantum electrodynamics, and quantum chromodynamics. The content should serve as an introduction to these methods for anyone interested in doing such calculations and as a rallying point for those who wish to solve quantum chromodynamics in terms of wave functions rather than random samplings of Euclidean field configurations...
Nonperturbative light-front Hamiltonian methods
Hiller, J. R.
2016-09-01
We examine the current state-of-the-art in nonperturbative calculations done with Hamiltonians constructed in light-front quantization of various field theories. The language of light-front quantization is introduced, and important (numerical) techniques, such as Pauli-Villars regularization, discrete light-cone quantization, basis light-front quantization, the light-front coupled-cluster method, the renormalization group procedure for effective particles, sector-dependent renormalization, and the Lanczos diagonalization method, are surveyed. Specific applications are discussed for quenched scalar Yukawa theory, ϕ4 theory, ordinary Yukawa theory, supersymmetric Yang-Mills theory, quantum electrodynamics, and quantum chromodynamics. The content should serve as an introduction to these methods for anyone interested in doing such calculations and as a rallying point for those who wish to solve quantum chromodynamics in terms of wave functions rather than random samplings of Euclidean field configurations.
Schweitzer, J.M.
1998-11-23
Kinetic modelling of petroleum hydrocracking is particularly difficult given the complexity of the feedstocks. There are two distinct classes of kinetics models: lumped empirical models and detailed molecular models. The productivity of lumped empirical models is generally not very accurate, and the number of kinetic parameters increases rapidly with the number of lumps. A promising new methodology is the use of kinetic modelling based on the single events theory. Due to the molecular approach, a finite and limited number of kinetic parameters can describe the kinetic behaviour of the hydrocracking of heavy feedstock. The parameters are independent of the feedstock. However, the available analytical methods are not able to identify the products on the molecular level. This can be accounted for by means of an posteriori lamping technique, which incorporates the detailed knowledge of the elementary step network. Thus, the lumped kinetic parameters are directly calculated from the fundamental kinetic coefficients and the single event model is reduced to a re-lumped molecular model. Until now, the ability of the method to extrapolate to higher carbon numbers had not been demonstrated. In addition, no study had been published for three phase (gas-liquid-solid) systems and a complex feedstock. The objective of this work is to validate the `single events` method using a paraffinic feedstock. First of all, a series of experiments was conducted on a model compound (hexadecane) in order to estimate the fundamental kinetic parameters for acyclic molecules. To validate the single event approach, these estimated kinetic coefficients were used to simulate hydrocracking of a paraffinic mixture ranging from C11 to C18. The simulation results were then compared to the results obtained from the hydrocracking experiments. The comparison allowed to validate the model for acyclic molecules and to demonstrate that the model is applicable to compounds with higher carbon numbers. (author
Quantization of noncommutative completely integrable Hamiltonian systems
Giachetta, G; Sardanashvily, G
2007-01-01
Integrals of motion of a Hamiltonian system need not be commutative. The classical Mishchenko-Fomenko theorem enables one to quantize a noncommutative completely integrable Hamiltonian system around its invariant submanifold as an abelian completely integrable Hamiltonian system.
Wilson, David B.
1981-01-01
Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)
Xin, Yao; Doshi, Urmi; Hamelberg, Donald
2010-06-14
Accelerated molecular dynamics simulations are routinely being used to recover the correct canonical probability distributions corresponding to the original potential energy landscape of biomolecular systems. However, the limits of time reweighting, based on transition state theory, in obtaining true kinetic rates from accelerated molecular dynamics for biomolecular systems are less obvious. Here, we investigate this issue by studying the kinetics of cis-trans isomerization of peptidic omega bond by accelerated molecular dynamics. We find that time reweighting is valid for obtaining true kinetics when the original potential is not altered at the transition state regions, as expected. When the original potential landscape is modified such that the applied boost potential alters the transition state regions, time reweighting fails to reproduce correct kinetics and the reweighted rate is much slower than the true rate. By adopting the overdamped limit of Kramers' rate theory, we are successful in recovering correct kinetics irrespective of whether or not the transition state regions are modified. Furthermore, we tested the validity of the acceleration weight factor from the path integral formalism for obtaining the correct kinetics of cis-trans isomerization. It was found that this formulation of the weight factor is not suitable for long time scale processes such as cis-trans isomerization with high energy barriers.
van Leeuwen, Theo; Djonov, Emilia
2014-01-01
After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images.......After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images....
Electromagnetic fluctuations in magnetized plasmas. I. The rigorous relativistic kinetic theory
Schlickeiser, R., E-mail: rsch@tp4.rub.de, E-mail: yoonp@umd.edu [Institut für Theoretische Physik, Lehrstuhl IV: Weltraum- und Astrophysik, Ruhr-Universität Bochum, D-44780 Bochum (Germany); Yoon, P. H., E-mail: rsch@tp4.rub.de, E-mail: yoonp@umd.edu [Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742 (United States); School of Space Research, Kyung Hee University, Yongin-Si, Gyeonggi-Do 446-701 (Korea, Republic of)
2015-07-15
Using the system of the Klimontovich and Maxwell equations, the general linear fluctuation theory for magnetized plasmas is developed. General expressions for the electromagnetic fluctuation spectra (electric and magnetic fields) from uncorrelated plasma particles in plasmas with a uniform magnetic field are derived, which are covariantly correct within the theory of special relativity. The general fluctuation spectra hold for plasmas of arbitrary composition, arbitrary momentum dependences of the plasma particle distribution functions, and arbitrary orientations of the wave vector with respect to the uniform magnetic field. Moreover, no restrictions on the values of the real and the imaginary parts of the frequency are made. The derived fluctuation spectra apply to both non-collective fluctuations and collective plasma eigenmodes in magnetized plasmas. In the latter case, kinetic equations for the components of fluctuating electric and magnetic fields in magnetized plasmas are derived that include the effect of spontaneous emission and absorption. In the limiting case of an unmagnetized plasmas, the general fluctuation spectra correctly reduce to the unmagnetized fluctuation spectra derived before.
Arshad, Kashif; Poedts, Stefaan; Lazar, Marian
2017-04-01
ring shape morphology of a beam with orbital angular momentum (OAM) is ideal for the observation of solar corona around the sun where the intensity of the beam is minimum at the center, in solar experiments, and Earth's ionosphere. The twisted plasma modes carrying OAM are mostly studied either by the fluid theory or Maxwellian distributed Kinetic Theory. But most of the space plasmas and some laboratory plasmas have non-thermal distributions due to super-thermal population of the plasma particles. Therefore the Kinetic Theory of twisted plasma modes carrying OAM are recently studied using non-thermal (kappa) distribution of the super-thermal particles in the presence of the helical electric field and significant change in the damping rates are observed by tuning appropriate parameters.
Hamiltonian and Godunov Structures of the Grad Hierarchy
Grmela, Miroslav; Jou, David; Lebon, Georgy; Pavelka, Michal
2016-01-01
The time evolution governed by the Boltzmann kinetic equation is compatible with mechanics and thermodynamics. The former compatibility is mathematically expressed in the Hamiltonian and Godunov structures, the latter in the structure of gradient dynamics guaranteeing the growth of entropy and consequently the approach to equilibrium. We carry all three structures to the Grad reformulation of the Boltzmann equation (to the Grad hierarchy). First, we recognize the structures in the infinite Grad hierarchy and then in several examples of finite hierarchies representing extended hydrodynamic equations. In the context of Grad's hierarchies we also investigate relations between Hamiltonian and Godunov structures.
Discovering the Gas Laws and Understanding the Kinetic Theory of Gases with an iPad App
Davies, Gary B.
2017-01-01
Carrying out classroom experiments that demonstrate Boyle's law and Gay-Lussac's law can be challenging. Even if we are able to conduct classroom experiments using pressure gauges and syringes, the results of these experiments do little to illuminate the kinetic theory of gases. However, molecular dynamics simulations that run on computers allow…
15th International Conference on Non-Hermitian Hamiltonians in Quantum Physics
Passante, Roberto; Trapani, Camillo
2016-01-01
This book presents the Proceedings of the 15th International Conference on Non-Hermitian Hamiltonians in Quantum Physics, held in Palermo, Italy, from 18 to 23 May 2015. Non-Hermitian operators, and non-Hermitian Hamiltonians in particular, have recently received considerable attention from both the mathematics and physics communities. There has been a growing interest in non-Hermitian Hamiltonians in quantum physics since the discovery that PT-symmetric Hamiltonians can have a real spectrum and thus a physical relevance. The main subjects considered in this book include: PT-symmetry in quantum physics, PT-optics, Spectral singularities and spectral techniques, Indefinite-metric theories, Open quantum systems, Krein space methods, and Biorthogonal systems and applications. The book also provides a summary of recent advances in pseudo-Hermitian Hamiltonians and PT-symmetric Hamiltonians, as well as their applications in quantum physics and in the theory of open quantum systems.
Niaz, Mansoor
2000-01-01
Describes a study that was designed to develop a framework for examining the way in which chemistry textbooks describe the kinetic theory and related issues. The framework was developed by a rational reconstruction of the kinetic molecular theory of gases based on historians and philosophers of science. (Contains 102 references.)(Author/LRW)
Shirazi, Mahdi; Elliott, Simon D
2014-01-30
To describe the atomic layer deposition (ALD) reactions of HfO2 from Hf(N(CH3)2)4 and H2O, a three-dimensional on-lattice kinetic Monte-Carlo model is developed. In this model, all atomistic reaction pathways in density functional theory (DFT) are implemented as reaction events on the lattice. This contains all steps, from the early stage of adsorption of each ALD precursor, kinetics of the surface protons, interaction between the remaining precursors (steric effect), influence of remaining fragments on adsorption sites (blocking), densification of each ALD precursor, migration of each ALD precursors, and cooperation between the remaining precursors to adsorb H2O (cooperative effect). The essential chemistry of the ALD reactions depends on the local environment at the surface. The coordination number and a neighbor list are used to implement the dependencies. The validity and necessity of the proposed reaction pathways are statistically established at the mesoscale. The formation of one monolayer of precursor fragments is shown at the end of the metal pulse. Adsorption and dissociation of the H2O precursor onto that layer is described, leading to the delivery of oxygen and protons to the surface during the H2O pulse. Through these processes, the remaining precursor fragments desorb from the surface, leaving the surface with bulk-like and OH-terminated HfO2, ready for the next cycle. The migration of the low coordinated remaining precursor fragments is also proposed. This process introduces a slow reordering motion (crawling) at the mesoscale, leading to the smooth and conformal thin film that is characteristic of ALD.
Kinetics of a network of vortex loops in He II and a theory of superfluid turbulence
Nemirovskii, Sergey K.
2008-06-01
A theory is developed to describe the superfluid turbulence on the base of kinetics of the merging and splitting vortex loops. Because of very frequent reconnections the vortex loops (as a whole) do not live long enough to perform any essential evolution due to the deterministic motion. On the contrary, they rapidly merge and split, and these random recombination processes prevail over other slower dynamic processes. To develop quantitative description we take the vortex loops to have a Brownian structure with the only degree of freedom, which is the length l of the loop. We perform investigation on the base of the Boltzmann type “kinetic equation” for the distribution function n(l) of number of loops with length l . This equation describes a slow change of the density of loops (in space of their lengths l ) due to the deterministic equation of motion and due to fast random change because of the frequent reconnections. By use of the special ansatz in the “collision” integral, we have found the exact power-like solution n(l)∝l-5/2 of “kinetic equation” in the stationary case. This solution is not (thermodynamically) equilibrium, but on the contrary, it describes the state with two mutual fluxes of the length (or energy) in space of sizes of the vortex loops. The term “flux” means just redistribution of length (or energy) among the loops of different sizes due to reconnections. Analyzing this solution we drew several results on the structure and dynamics of the vortex tangle in the turbulent superfluid helium. In particular, we obtained that the mean radius of the curvature is of the order of interline space. We also evaluated the full rate of the reconnection events. Assuming, further, that the processes of random collisions are the fastest ones, we studied the evolution of full length of vortex loops per unit volume—the so-called vortex line density L(t) . It is shown this evolution to obey the famous Vinen equation. The properties of the Vinen
Broeckhoven, K; Verstraeten, M; Choikhet, K; Dittmann, M; Witt, K; Desmet, G
2011-02-25
We report on a general theoretical assessment of the potential kinetic advantages of running LC gradient elution separations in the constant-pressure mode instead of in the customarily used constant-flow rate mode. Analytical calculations as well as numerical simulation results are presented. It is shown that, provided both modes are run with the same volume-based gradient program, the constant-pressure mode can potentially offer an identical separation selectivity (except from some small differences induced by the difference in pressure and viscous heating trajectory), but in a significantly shorter time. For a gradient running between 5 and 95% of organic modifier, the decrease in analysis time can be expected to be of the order of some 20% for both water-methanol and water-acetonitrile gradients, and only weakly depending on the value of V(G)/V₀ (or equivalently t(G)/t₀). Obviously, the gain will be smaller when the start and end composition lie closer to the viscosity maximum of the considered water-organic modifier system. The assumptions underlying the obtained results (no effects of pressure and temperature on the viscosity or retention coefficient) are critically reviewed, and can be inferred to only have a small effect on the general conclusions. It is also shown that, under the adopted assumptions, the kinetic plot theory also holds for operations where the flow rate varies with the time, as is the case for constant-pressure operation. Comparing both operation modes in a kinetic plot representing the maximal peak capacity versus time, it is theoretically predicted here that both modes can be expected to perform equally well in the fully C-term dominated regime (where H varies linearly with the flow rate), while the constant pressure mode is advantageous for all lower flow rates. Near the optimal flow rate, and for linear gradients running from 5 to 95% organic modifier, time gains of the order of some 20% can be expected (or 25-30% when accounting for
Redesign of the DFT/MRCI Hamiltonian.
Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M
2016-01-21
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] is a well-established semi-empirical quantum chemical method for efficiently computing excited-state properties of organic molecules. As it turns out, the method fails to treat bi-chromophores owing to the strong dependence of the parameters on the excitation class. In this work, we present an alternative form of correcting the matrix elements of a MRCI Hamiltonian which is built from a Kohn-Sham set of orbitals. It is based on the idea of constructing individual energy shifts for each of the state functions of a configuration. The new parameterization is spin-invariant and incorporates less empirism compared to the original formulation. By utilizing damping techniques together with an algorithm of selecting important configurations for treating static electron correlation, the high computational efficiency has been preserved. The robustness of the original and redesigned Hamiltonians has been tested on experimentally known vertical excitation energies of organic molecules yielding similar statistics for the two parameterizations. Besides that, our new formulation is free from artificially low-lying doubly excited states, producing qualitatively correct and consistent results for excimers. The way of modifying matrix elements of the MRCI Hamiltonian presented here shall be considered as default choice when investigating photophysical processes of bi-chromophoric systems such as singlet fission or triplet-triplet upconversion.
Reinforcement learning for port-hamiltonian systems.
Sprangers, Olivier; Babuška, Robert; Nageshrao, Subramanya P; Lopes, Gabriel A D
2015-05-01
Passivity-based control (PBC) for port-Hamiltonian systems provides an intuitive way of achieving stabilization by rendering a system passive with respect to a desired storage function. However, in most instances the control law is obtained without any performance considerations and it has to be calculated by solving a complex partial differential equation (PDE). In order to address these issues we introduce a reinforcement learning (RL) approach into the energy-balancing passivity-based control (EB-PBC) method, which is a form of PBC in which the closed-loop energy is equal to the difference between the stored and supplied energies. We propose a technique to parameterize EB-PBC that preserves the systems's PDE matching conditions, does not require the specification of a global desired Hamiltonian, includes performance criteria, and is robust. The parameters of the control law are found by using actor-critic (AC) RL, enabling the search for near-optimal control policies satisfying a desired closed-loop energy landscape. The advantage is that the solutions learned can be interpreted in terms of energy shaping and damping injection, which makes it possible to numerically assess stability using passivity theory. From the RL perspective, our proposal allows for the class of port-Hamiltonian systems to be incorporated in the AC framework, speeding up the learning thanks to the resulting parameterization of the policy. The method has been successfully applied to the pendulum swing-up problem in simulations and real-life experiments.
N.N. Bogolubov (Jr.
2009-01-01
Full Text Available The work is devoted to the study of the Lagrangian and Hamiltonian properties of some relativistic electrodynamics models and is a continuation of our previous investigations. Based on the vacuum field theory approach, the Lagrangian and Hamiltonian reformulation of some classical electrodynamics models is devised. The Dirac type quantization procedure, based on the canonical Hamiltonian formulation, is developed. Within the approach proposed in the work a possibility of the combined description both of electrodynamics and gravity is analyzed.
Kuramoto dynamics in Hamiltonian systems.
Witthaut, Dirk; Timme, Marc
2014-09-01
The Kuramoto model constitutes a paradigmatic model for the dissipative collective dynamics of coupled oscillators, characterizing in particular the emergence of synchrony (phase locking). Here we present a classical Hamiltonian (and thus conservative) system with 2N state variables that in its action-angle representation exactly yields Kuramoto dynamics on N-dimensional invariant manifolds. We show that locking of the phase of one oscillator on a Kuramoto manifold to the average phase emerges where the transverse Hamiltonian action dynamics of that specific oscillator becomes unstable. Moreover, the inverse participation ratio of the Hamiltonian dynamics perturbed off the manifold indicates the global synchronization transition point for finite N more precisely than the standard Kuramoto order parameter. The uncovered Kuramoto dynamics in Hamiltonian systems thus distinctly links dissipative to conservative dynamics.
Hamiltonian Structure of PI Hierarchy
Kanehisa Takasaki
2007-03-01
Full Text Available The string equation of type (2,2g+1 may be thought of as a higher order analogue of the first Painlevé equation that corresponds to the case of g = 1. For g > 1, this equation is accompanied with a finite set of commuting isomonodromic deformations, and they altogether form a hierarchy called the PI hierarchy. This hierarchy gives an isomonodromic analogue of the well known Mumford system. The Hamiltonian structure of the Lax equations can be formulated by the same Poisson structure as the Mumford system. A set of Darboux coordinates, which have been used for the Mumford system, can be introduced in this hierarchy as well. The equations of motion in these Darboux coordinates turn out to take a Hamiltonian form, but the Hamiltonians are different from the Hamiltonians of the Lax equations (except for the lowest one that corresponds to the string equation itself.
Alternative Hamiltonian representation for gravity
Rosas-RodrIguez, R [Instituto de Fisica, Universidad Autonoma de Puebla, Apdo. Postal J-48, 72570, Puebla, Pue. (Mexico)
2007-11-15
By using a Hamiltonian formalism for fields wider than the canonical one, we write the Einstein vacuum field equations in terms of alternative variables. This variables emerge from the Ashtekar's formalism for gravity.
When are vector fields hamiltonian?
Crehan, P
1994-01-01
Dynamical systems can be quantised only if they are Hamiltonian. This prompts the question from which our talk gets its title. We show how the simple predator-prey equation and the damped harmonic oscillator can be considered to be Hamiltonian with respect to an infinite number of non-standard Poisson brackets. This raises some interesting questions about the nature of quantisation. Questions which are valid even for flows which possess a canonical structure.
Causal hydrodynamics from kinetic theory by doublet scheme in renormalization-group method
Tsumura, Kyosuke; Kikuchi, Yuta; Kunihiro, Teiji
2016-12-01
We develop a general framework in the renormalization-group (RG) method for extracting a mesoscopic dynamics from an evolution equation by incorporating some excited (fast) modes as additional components to the invariant manifold spanned by zero modes. We call this framework the doublet scheme. The validity of the doublet scheme is first tested and demonstrated by taking the Lorenz model as a simple three-dimensional dynamical system; it is shown that the two-dimensional reduced dynamics on the attractive manifold composed of the would-be zero and a fast modes are successfully obtained in a natural way. We then apply the doublet scheme to construct causal hydrodynamics as a mesoscopic dynamics of kinetic theory, i.e., the Boltzmann equation, in a systematic manner with no ad-hoc assumption. It is found that our equation has the same form as Grad's thirteen-moment causal hydrodynamic equation, but the microscopic formulae of the transport coefficients and relaxation times are different. In fact, in contrast to the Grad equation, our equation leads to the same expressions for the transport coefficients as given by the Chapman-Enskog expansion method and suggests novel formulae of the relaxation times expressed in terms of relaxation functions which allow a natural physical interpretation of the relaxation times. Furthermore, our theory nicely gives the explicit forms of the distribution function and the thirteen hydrodynamic variables in terms of the linearized collision operator, which in turn clearly suggest the proper ansatz forms of them to be adopted in the method of moments.
Interchange graphs and the Hamiltonian cycle polytope
Sierksma, G
1998-01-01
This paper answers the (non)adjacency question for the whole spectrum of Hamiltonian cycles on the Hamiltonian cycle polytope (HC-polytope), also called the symmetric traveling salesman polytope, namely from Hamiltonian cycles that differ in only two edges through Hamiltonian cycles that are edge di
Study on the stability of switched dissipative Hamiltonian systems
ZHU Liying; WANG Yuzhen
2006-01-01
The hybrid Hamiltonian system is a kind of important nonlinear hybrid systems. Such a system not only plays an important role in the development of hybrid control theory, but also finds many applications in practical control designs for obtaining better control performances. This paper investigates the stability of switched dissipative Hamiltonian systems under arbitrary switching paths. Under a realistic assumption, it is shown that the Hamiltonian functions of all the subsystems can be used as the multiple-Lyapunov functions for the switched dissipative Hamiltonian system. Based on this and using the dissipative Hamiltonian structural properties, this paper then proves that the P-norm of the state of switched dissipative Hamiltonian system converges to zero with the time increasing, and presents two sufficient conditions for the asymptotical stability under arbitrary switching paths. Utilizing these new results, this paper also obtains two useful corollaries for the asymptotical stability of switched nonlinear time-invariant systems. Finally, two examples are studied by using the new results proposed in this paper, and some numerical simulations are carried out to support our new results.
Proton radius puzzle in Hamiltonian dynamics
Glazek, Stanislaw D
2014-01-01
Relativistic lepton-proton bound-state eigenvalue equations for Hamiltonians derived from quantum field theory using second-order renormalization group procedure for effective particles, are reducible to two-body Schroedinger eigenvalue equations with the effective Coulomb potential that exhibits a tiny sensitivity to the characteristic momentum-scale of the bound system. The scale dependence is shown to be relevant to the theoretical interpretation of precisely measured lepton-proton bound-state energy levels in terms of a 4 percent difference between the proton radii in muon-proton and electron-proton bound states.
Linear representation of energy-dependent Hamiltonians
Znojil, Miloslav
2004-05-01
Quantum mechanics abounds in models with Hamiltonian operators which are energy-dependent. A linearization of the underlying Schrödinger equation with H= H( E) is proposed here via an introduction of a doublet of separate energy-independent representatives K and L of the respective right and left action of H( E). Both these new operators are non-Hermitian so that our formalism admits a natural extension to non-Hermitian initial H( E)s. Its applicability may range from pragmatic phenomenology and variational calculations (where all the subspace-projected effective operators depend on energy by construction) up to perturbation theory and quasi-exact constructions.
Riccati group invariants of linear hamiltonian systems
Garzia, M. R.; Loparo, K. A.; Martin, C. F.
1983-01-01
The action of the Riccati group on the Riccati differential equation is associated with the action of a subgroup of the symplectic group on a set of hamiltonian matrices. Within this framework various sets of canonical forms are developed for the matrix coefficients of the Riccati differential equation. The canonical forms presented are valid for arbitrary Kronecker indices, and it is shown that the Kronecker indices are invariants for this group action. These canonical forms are useful for studying problems arising in the areas of optimal decentralized control and the spectral theory of optimal control problems.
Dyson--Schwinger Approach to Hamiltonian QCD
Campagnari, Davide R; Huber, Markus Q; Vastag, Peter; Ebadati, Ehsan
2016-01-01
Dyson--Schwinger equations are an established, powerful non-perturbative tool for QCD. In the Hamiltonian formulation of a quantum field theory they can be used to perform variational calculations with non-Gaussian wave functionals. By means of the DSEs the various $n$-point functions, needed in expectation values of observables like the Hamilton operator, can be thus expressed in terms of the variational kernels of our trial ansatz. Equations of motion for these variational kernels are derived by minimizing the energy density and solved numerically.
Statistical mechanics of Hamiltonian adaptive resolution simulations.
Español, P; Delgado-Buscalioni, R; Everaers, R; Potestio, R; Donadio, D; Kremer, K
2015-02-14
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows to treat a molecular system with different levels of resolution depending on the location of the molecules. The construction of a Hamiltonian based on the this idea (H-AdResS) allows one to formulate the usual tools of ensembles and statistical mechanics. We present a number of exact and approximate results that provide a statistical mechanics foundation for this simulation method. We also present simulation results that illustrate the theory.
Quantum Hamiltonian Identification from Measurement Time Traces
Zhang, Jun; Sarovar, Mohan
2014-08-01
Precise identification of parameters governing quantum processes is a critical task for quantum information and communication technologies. In this Letter, we consider a setting where system evolution is determined by a parametrized Hamiltonian, and the task is to estimate these parameters from temporal records of a restricted set of system observables (time traces). Based on the notion of system realization from linear systems theory, we develop a constructive algorithm that provides estimates of the unknown parameters directly from these time traces. We illustrate the algorithm and its robustness to measurement noise by applying it to a one-dimensional spin chain model with variable couplings.
Connecting orbits for families of Tonelli Hamiltonians
Mandorino, Vito
2011-01-01
We investigate the existence of Arnold diffusion-type orbits for systems obtained by iterating in any order the time-one maps of a family of Tonelli Hamiltonians. Such systems are known as 'polysystems' or 'iterated function systems'. When specialized to families of twist maps on the cylinder, our results are similar to those obtained by Moeckel [20] and Le Calvez [15]. Our approach is based on weak KAM theory and is close to the one used by Bernard in [3] to study the case of a single Tonell...
Nonabelian N=2 Superstrings: Hamiltonian Structure
Isaev, A P
2009-01-01
We examine the Hamiltonian structure of nonabelian N=2 superstrings models which are the supergroup manifold extensions of N=2 Green-Schwarz superstring. We find the Kac-Moody and Virasoro type superalgebras of the relevant constraints and present elements of the corresponding quantum theory. A comparison with the type IIA Green-Schwarz superstring moving in a general curved 10-d supergravity background is also given. We find that nonabelian superstrings (for d=10) present a particular case of this general system corresponding to a special choices of the background.
Kinetic theory of binary particles with unequal mean velocities and non-equipartition energies
Chen, Yanpei; Mei, Yifeng; Wang, Wei
2017-03-01
The hydrodynamic conservation equations and constitutive relations for a binary granular mixture composed of smooth, nearly elastic spheres with non-equipartition energies and different mean velocities are derived. This research is aimed to build three-dimensional kinetic theory to characterize the behaviors of two species of particles suffering different forces. The standard Enskog method is employed assuming a Maxwell velocity distribution for each species of particles. The collision components of the stress tensor and the other parameters are calculated from the zeroth- and first-order approximation. Our results demonstrate that three factors, namely the differences between two granular masses, temperatures and mean velocities all play important roles in the stress-strain relation of the binary mixture, indicating that the assumption of energy equipartition and the same mean velocity may not be acceptable. The collision frequency and the solid viscosity increase monotonously with each granular temperature. The zeroth-order approximation to the energy dissipation varies greatly with the mean velocities of both species of spheres, reaching its peak value at the maximum of their relative velocity.
Molecular kinetic theory of boundary slip on textured surfaces by molecular dynamics simulations
Wang, LiYa; Wang, FengChao; Yang, FuQian; Wu, HengAn
2014-11-01
A theoretical model extended from the Frenkel-Eyring molecular kinetic theory (MKT) was applied to describe the boundary slip on textured surfaces. The concept of the equivalent depth of potential well was adopted to characterize the solid-liquid interactions on the textured surfaces. The slip behaviors on both chemically and topographically textured surfaces were investigated using molecular dynamics (MD) simulations. The extended MKT slip model is validated by our MD simulations under various situations, by constructing different complex surfaces and varying the surface wettability as well as the shear stress exerted on the liquid. This slip model can provide more comprehensive understanding of the liquid flow on atomic scale by considering the influence of the solid-liquid interactions and the applied shear stress on the nano-flow. Moreover, the slip velocity shear-rate dependence can be predicted using this slip model, since the nonlinear increase of the slip velocity under high shear stress can be approximated by a hyperbolic sine function.
Coagulation kinetics beyond mean field theory using an optimised Poisson representation.
Burnett, James; Ford, Ian J
2015-05-21
Binary particle coagulation can be modelled as the repeated random process of the combination of two particles to form a third. The kinetics may be represented by population rate equations based on a mean field assumption, according to which the rate of aggregation is taken to be proportional to the product of the mean populations of the two participants, but this can be a poor approximation when the mean populations are small. However, using the Poisson representation, it is possible to derive a set of rate equations that go beyond mean field theory, describing pseudo-populations that are continuous, noisy, and complex, but where averaging over the noise and initial conditions gives the mean of the physical population. Such an approach is explored for the simple case of a size-independent rate of coagulation between particles. Analytical results are compared with numerical computations and with results derived by other means. In the numerical work, we encounter instabilities that can be eliminated using a suitable "gauge" transformation of the problem [P. D. Drummond, Eur. Phys. J. B 38, 617 (2004)] which we show to be equivalent to the application of the Cameron-Martin-Girsanov formula describing a shift in a probability measure. The cost of such a procedure is to introduce additional statistical noise into the numerical results, but we identify an optimised gauge transformation where this difficulty is minimal for the main properties of interest. For more complicated systems, such an approach is likely to be computationally cheaper than Monte Carlo simulation.
Aquilanti, Vincenzo; Coutinho, Nayara Dantas; Carvalho-Silva, Valter Henrique
2017-04-28
This article surveys the empirical information which originated both by laboratory experiments and by computational simulations, and expands previous understanding of the rates of chemical processes in the low-temperature range, where deviations from linearity of Arrhenius plots were revealed. The phenomenological two-parameter Arrhenius equation requires improvement for applications where interpolation or extrapolations are demanded in various areas of modern science. Based on Tolman's theorem, the dependence of the reciprocal of the apparent activation energy as a function of reciprocal absolute temperature permits the introduction of a deviation parameter d covering uniformly a variety of rate processes, from those where quantum mechanical tunnelling is significant and d 0, corresponding to the Pareto-Tsallis statistical weights: these generalize the Boltzmann-Gibbs weight, which is recovered for d = 0. It is shown here how the weights arise, relaxing the thermodynamic equilibrium limit, either for a binomial distribution if d > 0 or for a negative binomial distribution if d theory for chemical kinetics including quantum mechanical tunnelling, and for case (iii) to the stereodirectional specificity of the dynamics of reactions strongly hindered by the increase of temperature.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Author(s).
Lattice-Gas Automata for the Problem Of Kinetic Theory of Gas During Free Expansion
Khotimah, Siti Nurul; Arif, Idam; Liong, The Houw
The lattice-gas method has been applied to solve the problem of kinetic theory of gas in the Gay-Lussac-Joule experiment. Numerical experiments for a two-dimensional gas were carried out to determine the number of molecules in one vessel (Nr), the ratio between the mean square values of the components of molecule velocity (/line{vx2}//line{v_y^2}), and the change in internal energy (ΔU) as a function of time during free expansion. These experiments were repeated for different sizes of an aperture in the partition between the two vessels. After puncturing the partition, the curve for the particle number in one vessel shows a damped oscillation for about half of the total number. The oscillations do not vanish after a sampling over different initial configurations. The system is in nonequilibrium due to the pressure equilibration, and here the flow is actually compressible. The equilibration time (in time steps) decreases with decreased size of aperture in the partition. For very small apertures (equal or less than 9{√{3}}/{2} lattice units), the number of molecules in one vessel changes with time in a smooth way until it reaches half of the total number; their curves obey the analytical solution for quasi-static processes. The calculations on /line{vx2}//line{v_y^2} and ΔU also support the results that the equilibration time decreases with decreased size of aperture in the partition.
Molecular kinetic theory of boundary slip on textured surfaces by molecular dynamics simulations
WANG LiYa; WANG FengChao; YANG FuQian; WU HengAn
2014-01-01
A theoretical model extended from the Frenkel-Eyring molecular kinetic theory (MKT) was applied to describe the boundary slip on textured surfaces.The concept of the equivalent depth of potential well was adopted to characterize the solid-liquid interactions on the textured surfaces.The slip behaviors on both chemically and topographically textured surfaces were investigated using molecular dynamics (MD) simulations.The extended MKT slip model is validated by our MD simulations under various situations,by constructing different complex surfaces and varying the surface wettability as well as the shear stress exerted on the liquid.This slip model can provide more comprehensive understanding of the liquid flow on atomic scale by considering the influence of the solid-liquid interactions and the applied shear stress on the nano-flow.Moreover,the slip velocity shear-rate dependence can be predicted using this slip model,since the nonlinear increase of the slip velocity under high shear stress can be approximated by a hyperbolic sine function.
Theory and procedures for finding a correct kinetic model for the bacteriorhodopsin photocycle.
Hendler, R W; Shrager, R; Bose, S
2001-04-26
In this paper, we present the implementation and results of new methodology based on linear algebra. The theory behind these methods is covered in detail in the Supporting Information, available electronically (Shragerand Hendler). In brief, the methods presented search through all possible forward sequential submodels in order to find candidates that can be used to construct a complete model for the BR-photocycle. The methodology is limited only to forward sequential models. If no such models are compatible with the experimental data,none will be found. The procedures apply objective tests and filters to eliminate possibilities that cannot be correct, thus cutting the total number of candidate sequences to be considered. In the current application,which uses six exponentials, the total sequences were cut from 1950 to 49. The remaining sequences were further screened using known experimental criteria. The approach led to a solution which consists of a pair of sequences, one with 5 exponentials showing BR* f L(f) M(f) N O BR and the other with three exponentials showing BR* L(s) M(s) BR. The deduced complete kinetic model for the BR photocycle is thus either a single photocycle branched at the L intermediate or a pair of two parallel photocycles. Reasons for preferring the parallel photocycles are presented. Synthetic data constructed on the basis of the parallel photocycles were indistinguishable from the experimental data in a number of analytical tests that were applied.
Comparison of shock structure solutions using independent continuum and kinetic theory approaches
Fiscko, Kurt A.; Chapman, Dean R.
1988-01-01
A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.
Axisymmetric Bernstein modes in a finite-length non-neutral plasma: simulation and kinetic theory
Hart, Grant; Peterson, Bryan G.; Spencer, Ross L.
2016-10-01
We are using a 2-D PIC code to model high-frequency (near the cyclotron frequency) axisymmetric oscillations in a finite-length pure-ion plasma. We previously modeled these modes for infinite-length plasmas, where they are not detectable in the surface charge on the walls because of axisymmetry and lack of z-dependence. This is not true in a finite-length plasma, however, because the eigenfunction of the oscillation has to have nodes a short distance beyond the ends of the plasma. This gives the modes a cos (kz z) or sin (kz z) dependence, with a kz such that an integral number (approximately) of half-wavelengths fit into the plasma. This z-dependence makes the mode detectable in the surface charge on the walls. The modes also have r-dependence. The radial-velocity eigenfunctions of the modes behave as J1 (kr r) . We have simulated the plasma with different kz and kr values and find that increasing kz introduces a small frequency shift, either upward or downward depending on which mode is measured. The damping of the modes also increases as kz or kr increases. We are developing an appropriate kinetic theory of these modes that will include both the finite-Larmour-radius effects and the axial bouncing motion of the particles.
Hamiltonian description of the ideal fluid
Morrison, P.J.
1994-01-01
Fluid mechanics is examined from a Hamiltonian perspective. The Hamiltonian point of view provides a unifying framework; by understanding the Hamiltonian perspective, one knows in advance (within bounds) what answers to expect and what kinds of procedures can be performed. The material is organized into five lectures, on the following topics: rudiments of few-degree-of-freedom Hamiltonian systems illustrated by passive advection in two-dimensional fluids; functional differentiation, two action principles of mechanics, and the action principle and canonical Hamiltonian description of the ideal fluid; noncanonical Hamiltonian dynamics with examples; tutorial on Lie groups and algebras, reduction-realization, and Clebsch variables; and stability and Hamiltonian systems.
Monte Carlo methods in continuous time for lattice Hamiltonians
Huffman, Emilie
2016-01-01
We solve a variety of sign problems for models in lattice field theory using the Hamiltonian formulation, including Yukawa models and simple lattice gauge theories. The solutions emerge naturally in continuous time and use the dual representation for the bosonic fields. These solutions allow us to construct quantum Monte Carlo methods for these problems. The methods could provide an alternative approach to understanding non-perturbative dynamics of some lattice field theories.
NATO Advanced Study Institute on Hamiltonian Dynamical Systems and Applications
2008-01-01
Physical laws are for the most part expressed in terms of differential equations, and natural classes of these are in the form of conservation laws or of problems of the calculus of variations for an action functional. These problems can generally be posed as Hamiltonian systems, whether dynamical systems on finite dimensional phase space as in classical mechanics, or partial differential equations (PDE) which are naturally of infinitely many degrees of freedom. This volume is the collected and extended notes from the lectures on Hamiltonian dynamical systems and their applications that were given at the NATO Advanced Study Institute in Montreal in 2007. Many aspects of the modern theory of the subject were covered at this event, including low dimensional problems as well as the theory of Hamiltonian systems in infinite dimensional phase space; these are described in depth in this volume. Applications are also presented to several important areas of research, including problems in classical mechanics, continu...
Dolfin, Marina
2016-03-01
The interesting novelty of the paper by Burini et al. [1] is that the authors present a survey and a new approach of collective learning based on suitable development of methods of the kinetic theory [2] and theoretical tools of evolutionary game theory [3]. Methods of statistical dynamics and kinetic theory lead naturally to stochastic and collective dynamics. Indeed, the authors propose the use of games where the state of the interacting entities is delivered by probability distributions.
Classical nucleation theory of homogeneous freezing of water: thermodynamic and kinetic parameters.
Ickes, Luisa; Welti, André; Hoose, Corinna; Lohmann, Ulrike
2015-02-28
The probability of homogeneous ice nucleation under a set of ambient conditions can be described by nucleation rates using the theoretical framework of Classical Nucleation Theory (CNT). This framework consists of kinetic and thermodynamic parameters, of which three are not well-defined (namely the interfacial tension between ice and water, the activation energy and the prefactor), so that any CNT-based parameterization of homogeneous ice formation is less well-constrained than desired for modeling applications. Different approaches to estimate the thermodynamic and kinetic parameters of CNT are reviewed in this paper and the sensitivity of the calculated nucleation rate to the choice of parameters is investigated. We show that nucleation rates are very sensitive to this choice. The sensitivity is governed by one parameter - the interfacial tension between ice and water, which determines the energetic barrier of the nucleation process. The calculated nucleation rate can differ by more than 25 orders of magnitude depending on the choice of parameterization for this parameter. The second most important parameter is the activation energy of the nucleation process. It can lead to a variation of 16 orders of magnitude. By estimating the nucleation rate from a collection of droplet freezing experiments from the literature, the dependence of these two parameters on temperature is narrowed down. It can be seen that the temperature behavior of these two parameters assumed in the literature does not match with the predicted nucleation rates from the fit in most cases. Moreover a comparison of all possible combinations of theoretical parameterizations of the dominant two free parameters shows that one combination fits the fitted nucleation rates best, which is a description of the interfacial tension coming from a molecular model [Reinhardt and Doye, J. Chem. Phys., 2013, 139, 096102] in combination with the activation energy derived from self-diffusion measurements [Zobrist
Time Averaged Quantum Dynamics and the Validity of the Effective Hamiltonian Model
Gamel, Omar
2010-01-01
We develop a technique for finding the dynamical evolution in time of an averaged density matrix. The result is an equation of evolution that includes an Effective Hamiltonian, as well as decoherence terms in Lindblad form. Applying the general equation to harmonic Hamiltonians, we confirm a previous formula for the Effective Hamiltonian together with a new decoherence term which should in general be included, and whose vanishing provides the criteria for validity of the Effective Hamiltonian approach. Finally, we apply the theory to examples of the AC Stark Shift and Three- Level Raman Transitions, recovering a new decoherence effect in the latter.
Theoretical Study on the Kinetics of Electron Transfer for Bond-breaking Reaction
XING,Yu-Mei(邢玉梅); ZHOU,Zheng-Yu(周正宇); GAO,Hong-Wei(高洪伟)
2002-01-01
To test the theory of dissociative electron transfer, a simple model describing the kinetics of electron transfer bond-breaking reactions was used. The Hamiltonian of the system was given.The homogeneous and heterogeneous kinetic data fit reasonably well with an activation-driving force relatiobship derived from the Marcus quadratic theory. In the heterogeneous case, there is a good agreement between the theoretical calculation amd the experimental result, while in the homogeneous case, a good a greement is only observed for the tertiary halides. This is due to the stability of tertiary radical resulting from the sterical effect.