Introduction to Feynman diagrams

CERN Document Server

Bilenky, Samoil Mikhelevich

1974-01-01

Introduction to Feynman Diagrams provides Feynman diagram techniques and methods for calculating quantities measured experimentally. The book discusses topics Feynman diagrams intended for experimental physicists. Topics presented include methods for calculating the matrix elements (by perturbation theory) and the basic rules for constructing Feynman diagrams; techniques for calculating cross sections and polarizations; processes in which both leptons and hadrons take part; and the electromagnetic and weak form factors of nucleons. Experimental physicists and graduate students of physics will

Combinatorial and geometric aspects of Feynman graphs and Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Bergbauer, Christoph

2009-06-11

The integrals associated to Feynman graphs must have been a source of frustration for particle physicists ever since. Indeed there is a delicate difference between being able to draw a Feynman graph and being able to compute the associated Feynman integral. Although perturbation theory has brought enormous breakthroughs, many physicists turned to more abstract developments in quantum field theory, looked for other ways to produce perturbational results, or left the field entirely. Nonetheless there is a significant number of physicists, computational and theoretical, who pursue the quest for concepts and algorithms to compute and understand those integrals to higher and higher orders. Their motivation is to help test the validity of the underlying physical theory. For a mathematician, Feynman graphs and their integrals provide a rich subject in their own right, independent of their computability. It was only recently though that the work of Bloch, Esnault and Kreimer has brought a growing interest of mathematicians from various disciplines to the subject. In fact it opened up a completely new direction of research: a motivic interpretation of Feynman graphs that unites their combinatorial, geometric and arithmetic aspects. This idea had been in the air for a while, based on computational results of Broadhurst and Kreimer, and on a theorem of Belkale and Brosnan related to a conjecture of Kontsevich about the generality of the underlying motives. A prerequisite for the motivic approach is a profound understanding of renormalization that was established less recently in a modern language by Connes and Kreimer. This dissertation studies the renormalization of Feynman graphs in position space using an adapted resolution of singularities, and makes two other contributions of mostly combinatorial nature to the subject. I hope this may serve as a reference for somebody who feels comfortable with the traditional position space literature and looks for a transition to the

Combinatorial and geometric aspects of Feynman graphs and Feynman integrals

International Nuclear Information System (INIS)

Bergbauer, Christoph

2009-01-01

The integrals associated to Feynman graphs must have been a source of frustration for particle physicists ever since. Indeed there is a delicate difference between being able to draw a Feynman graph and being able to compute the associated Feynman integral. Although perturbation theory has brought enormous breakthroughs, many physicists turned to more abstract developments in quantum field theory, looked for other ways to produce perturbational results, or left the field entirely. Nonetheless there is a significant number of physicists, computational and theoretical, who pursue the quest for concepts and algorithms to compute and understand those integrals to higher and higher orders. Their motivation is to help test the validity of the underlying physical theory. For a mathematician, Feynman graphs and their integrals provide a rich subject in their own right, independent of their computability. It was only recently though that the work of Bloch, Esnault and Kreimer has brought a growing interest of mathematicians from various disciplines to the subject. In fact it opened up a completely new direction of research: a motivic interpretation of Feynman graphs that unites their combinatorial, geometric and arithmetic aspects. This idea had been in the air for a while, based on computational results of Broadhurst and Kreimer, and on a theorem of Belkale and Brosnan related to a conjecture of Kontsevich about the generality of the underlying motives. A prerequisite for the motivic approach is a profound understanding of renormalization that was established less recently in a modern language by Connes and Kreimer. This dissertation studies the renormalization of Feynman graphs in position space using an adapted resolution of singularities, and makes two other contributions of mostly combinatorial nature to the subject. I hope this may serve as a reference for somebody who feels comfortable with the traditional position space literature and looks for a transition to the

Professor Richard Feynman colloquium

CERN Multimedia

1965-01-01

Richard P. Feynman received the Nobel Prize for physics in 1965. Following the ceremony in Stockholm, Feynman gave the colloquium "Development of the space-time view of quantum electrodynamics" at CERN on 17th December.

Feynman Lectures on Computation

CERN Document Server

Feynman, Richard Phillips; Allen, Robin W

1999-01-01

"When, in 1984-86, Richard P. Feynman gave his famous course on computation at the California Institute of Technology, he asked Tony Hey to adapt his lecture notes into a book. Although led by Feynman,"

Detailed balance of the Feynman micromotor

Science.gov (United States)

Abbott, Derek; Davis, Bruce R.; Parrondo, Juan M. R.

1999-09-01

One existing implication of micromotors is that they can be powered by rectifying non-equilibrium thermal fluctuations or mechanical vibrations via the so-called Feynman- micromotor. An example of mechanical rectification is found in the batteryless wristwatch. The original concept was described in as early as 1912 by Smoluchowski and was later revisited in 1963 by Feynman, in the context of rectifying thermal fluctuations to obtain useful motion. It has been shown that, although rectification is impossible at equilibrium, it is possible for the Feynman-micromotor to perform work under non-equilibrium conditions. These concepts can now be realized by MEMS technology and may have exciting implications in biomedicine - where the Feynman- micromotor can be used to power a smart pill, for example. Previously, Feynman's analysis of the motor's efficiency has been shown to be flawed by Parrondo and Espanol. We now show there are further problems in Feynman's treatment of detailed balance. In order to design and understand this device correctly, the equations of detailed balance must be found. Feynman's approach was to use probabilities based on energies and we show that this is problematic. In this paper, we demonstrate corrected equations using level crossing probabilities instead. A potential application of the Feynman-micromotor is a batteryless nanopump that consists of a small MEMS chip that adheres to the skin of a patient and dispense nanoliter quantities of medication. Either mechanical or thermal rectification via a Feynman- micromotor, as the power source, is open for possible investigation.

Feynman integrals and hyperlogarithms

Energy Technology Data Exchange (ETDEWEB)

Panzer, Erik

2015-02-05

We study Feynman integrals in the representation with Schwinger parameters and derive recursive integral formulas for massless 3- and 4-point functions. Properties of analytic (including dimensional) regularization are summarized and we prove that in the Euclidean region, each Feynman integral can be written as a linear combination of convergent Feynman integrals. This means that one can choose a basis of convergent master integrals and need not evaluate any divergent Feynman graph directly. Secondly we give a self-contained account of hyperlogarithms and explain in detail the algorithms needed for their application to the evaluation of multivariate integrals. We define a new method to track singularities of such integrals and present a computer program that implements the integration method. As our main result, we prove the existence of infinite families of massless 3- and 4-point graphs (including the ladder box graphs with arbitrary loop number and their minors) whose Feynman integrals can be expressed in terms of multiple polylogarithms, to all orders in the ε-expansion. These integrals can be computed effectively with the presented program. We include interesting examples of explicit results for Feynman integrals with up to 6 loops. In particular we present the first exactly computed counterterm in massless φ{sup 4} theory which is not a multiple zeta value, but a linear combination of multiple polylogarithms at primitive sixth roots of unity (and divided by the √(3)). To this end we derive a parity result on the reducibility of the real- and imaginary parts of such numbers into products and terms of lower depth.

Feynman integrals and hyperlogarithms

International Nuclear Information System (INIS)

Panzer, Erik

2015-01-01

We study Feynman integrals in the representation with Schwinger parameters and derive recursive integral formulas for massless 3- and 4-point functions. Properties of analytic (including dimensional) regularization are summarized and we prove that in the Euclidean region, each Feynman integral can be written as a linear combination of convergent Feynman integrals. This means that one can choose a basis of convergent master integrals and need not evaluate any divergent Feynman graph directly. Secondly we give a self-contained account of hyperlogarithms and explain in detail the algorithms needed for their application to the evaluation of multivariate integrals. We define a new method to track singularities of such integrals and present a computer program that implements the integration method. As our main result, we prove the existence of infinite families of massless 3- and 4-point graphs (including the ladder box graphs with arbitrary loop number and their minors) whose Feynman integrals can be expressed in terms of multiple polylogarithms, to all orders in the ε-expansion. These integrals can be computed effectively with the presented program. We include interesting examples of explicit results for Feynman integrals with up to 6 loops. In particular we present the first exactly computed counterterm in massless φ 4 theory which is not a multiple zeta value, but a linear combination of multiple polylogarithms at primitive sixth roots of unity (and divided by the √(3)). To this end we derive a parity result on the reducibility of the real- and imaginary parts of such numbers into products and terms of lower depth.

Hans Hellmann : Životní příběh vědce ve 20. století

Czech Academy of Sciences Publication Activity Database

Zahradník, Rudolf

2004-01-01

Roč. 98, č. 1 (2004), s. 98-101 ISSN 0009-2770 Institutional research plan: CEZ:AV0Z4040901 Keywords : quantum chemistry of pioneers * Hans Hellmann * weak interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.348, year: 2004

Baikov-Lee representations of cut Feynman integrals

International Nuclear Information System (INIS)

Harley, Mark; Moriello, Francesco; Schabinger, Robert M.

2017-01-01

We develop a general framework for the evaluation of d-dimensional cut Feynman integrals based on the Baikov-Lee representation of purely-virtual Feynman integrals. We implement the generalized Cutkosky cutting rule using Cauchy’s residue theorem and identify a set of constraints which determine the integration domain. The method applies equally well to Feynman integrals with a unitarity cut in a single kinematic channel and to maximally-cut Feynman integrals. Our cut Baikov-Lee representation reproduces the expected relation between cuts and discontinuities in a given kinematic channel and furthermore makes the dependence on the kinematic variables manifest from the beginning. By combining the Baikov-Lee representation of maximally-cut Feynman integrals and the properties of periods of algebraic curves, we are able to obtain complete solution sets for the homogeneous differential equations satisfied by Feynman integrals which go beyond multiple polylogarithms. We apply our formalism to the direct evaluation of a number of interesting cut Feynman integrals.

A multi-region multi-energy formalism for the Feynman-alpha formulas

International Nuclear Information System (INIS)

Malinovitch, T.; Dubi, C.

2015-01-01

Highlights: • A formalism of N regions and M groups for the Feynman-α method is introduced. • Using a space-energy cell notation the expressions are simplified significantly. • A simple way to incorporate the detectors in the system is used. • The results have been verified by a Monte Carlo simulation in a two-region case. - Abstract: The stochastic transport equation, describing the dynamics in time of the neutron population in a nuclear system, is used to gain expressions for the higher moments of the neutron population in a sub-critical system. Such expressions are the bone structure of the so called Feynman-α method to analyze noise experiments, aimed to determine the reactivity of sub-critical systems. In the present study, a general formalism for the stochastic transport equation in an N regions system, under the M energy groups approximation will be introduced. In particular, expressions for the Feynman variance to mean (or the Feynman-Y function) under the above mentioned restriction will be sought by using the steady state mode of the solution

Feynman diagrams without Feynman parameters

International Nuclear Information System (INIS)

Mendels, E.

1978-01-01

Dimensionally regularized Feynman diagrams are represented by means of products of k-functions. The infinite part of these diagrams is found very easily, also if they are overlapping, and the separation of the several kinds of divergences comes out quite naturally. Ward identities are proven in a transparent way. Series expansions in terms of the external momenta and their inner products are possible

Feynman Lectures on Gravitation

International Nuclear Information System (INIS)

Borcherds, P

2003-01-01

In the early 1960s Feynman lectured to physics undergraduates and, with the assistance of his colleagues Leighton and Sands, produced the three-volume classic Feynman Lectures in Physics. These lectures were delivered in the mornings. In the afternoons Feynman was giving postgraduate lectures on gravitation. This book is based on notes compiled by two students on that course: Morinigo and Wagner. Their notes were checked and approved by Feynman and were available at Caltech. They have now been edited by Brian Hatfield and made more widely available. The book has a substantial preface by John Preskill and Kip Thorne, and an introduction entitled 'Quantum Gravity' by Brian Hatfield. You should read these before going on to the lectures themselves. Preskill and Thorne identify three categories of potential readers of this book. 1. Those with a postgraduate training in theoretical physics. 2. 'Readers with a solid undergraduate training in physics'. 3. 'Admirers of Feynman who do not have a strong physics background'. The title of the book is perhaps misleading: readers in category 2 who think that this book is an extension of the Feynman Lectures in Physics may be disappointed. It is not: it is a book aimed mainly at those in category 1. If you want to get to grips with gravitation (and general relativity) then you need to read an introductory text first e.g. General Relativity by I R Kenyon (Oxford: Oxford University Press) or A Unified Grand Tour of Theoretical Physics by Ian D Lawrie (Bristol: IoP). But there is no Royal Road. As pointed out in the preface and in the introduction, the book represents Feynman's thinking about gravitation some 40 years ago: the lecture course was part of his attempts to understand the subject himself, and for readers in all three categories it is this that makes the book one of interest: the opportunity to observe how a great physicist attempts to tackle some of the hardest challenges of physics. However, the book was written 40

FeynRules - Feynman rules made easy

OpenAIRE

Christensen, Neil D.; Duhr, Claude

2008-01-01

In this paper we present FeynRules, a new Mathematica package that facilitates the implementation of new particle physics models. After the user implements the basic model information (e.g. particle content, parameters and Lagrangian), FeynRules derives the Feynman rules and stores them in a generic form suitable for translation to any Feynman diagram calculation program. The model can then be translated to the format specific to a particular Feynman diagram calculator via F...

Analytic Tools for Feynman Integrals

CERN Document Server

Smirnov, Vladimir A

2012-01-01

The goal of this book is to describe the most powerful methods for evaluating multiloop Feynman integrals that are currently used in practice.  This book supersedes the author’s previous Springer book “Evaluating Feynman Integrals” and its textbook version “Feynman Integral Calculus.” Since the publication of these two books, powerful new methods have arisen and conventional methods have been improved on in essential ways. A further qualitative change is the fact that most of the methods and the corresponding algorithms have now been implemented in computer codes which are often public. In comparison to the two previous books, three new chapters have been added:  One is on sector decomposition, while the second describes a new method by Lee. The third new chapter concerns the asymptotic expansions of Feynman integrals in momenta and masses, which were described in detail in another Springer book, “Applied Asymptotic Expansions in Momenta and Masses,” by the author. This chapter describes, on t...

A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics

International Nuclear Information System (INIS)

Morante, S.; Rossi, G.C.

2017-01-01

We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.

A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics

Energy Technology Data Exchange (ETDEWEB)

Morante, S., E-mail: morante@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Rossi, G.C., E-mail: rossig@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche E. Fermi, Compendio del Viminale, Piazza del Viminale 1, I-00184 Rome (Italy)

2017-02-15

We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.

Feynman integral calculus

International Nuclear Information System (INIS)

Smirnov, V.A.

2006-01-01

The goal of the book is to summarize those methods for evaluating Feynman integrals that have been developed over a span of more than fifty years. The book characterizes the most powerful methods and illustrates them with numerous examples starting from very simple ones and progressing to nontrivial examples. The book demonstrates how to choose adequate methods and combine evaluation methods in a non-trivial way. The most powerful methods are characterized and then illustrated through numerous examples. This is an updated textbook version of the previous book (Evaluating Feynman integrals, STMP 211) of the author. (orig.)

Feynman integral calculus

Energy Technology Data Exchange (ETDEWEB)

Smirnov, V.A. [Lomonosov Moscow State Univ. (Russian Federation). Skobeltsyn Inst. of Nuclear Physics

2006-07-01

The goal of the book is to summarize those methods for evaluating Feynman integrals that have been developed over a span of more than fifty years. The book characterizes the most powerful methods and illustrates them with numerous examples starting from very simple ones and progressing to nontrivial examples. The book demonstrates how to choose adequate methods and combine evaluation methods in a non-trivial way. The most powerful methods are characterized and then illustrated through numerous examples. This is an updated textbook version of the previous book (Evaluating Feynman integrals, STMP 211) of the author. (orig.)

Richard Feynman Quarks, Bombs, and Bongos

CERN Document Server

Henderson, Harry

2010-01-01

Described by his peers as the "finest physicist of his generation," Richard Feynman defied scientist stereotypes. This brash New York-born American physicist startled the more conservative giants of European physics with his endless ability to improvise. Indeed, later in life, Feynman became an accomplished bongo player. Feynman's legacy to physics was his ability to simplify complex equations and clarify fundamental principles through the use of graphs. He developed the theory of quantum electrodynamics, which illustrates the behavior of electrically charged particles, such as elect

A note on relativistic Feynman-type integrals

International Nuclear Information System (INIS)

Namsrai, Kh.

1979-01-01

An attempt is made to generalize the definition of Feynman path integral to the relativistic case within the framework of the Kershaw stochastic model. The Smoluchowski type equations are used which allow one to obtain easily the Schrodinger, Klein-Gordon and Dirac equations. The interaction is introduced by using Weyl's gaude theory. In the model developed the Feynman process may formally by interpreted as a stochastic diffusion process in complex times with a real probability measure which occurs in the Euclidean space. Feynman path integrals themselves are not obtained in the model, nonetheless it represents an interest as one of possibilities of the relativistic generalization of Feynman type integrals

Analytic tools for Feynman integrals

International Nuclear Information System (INIS)

Smirnov, Vladimir A.

2012-01-01

Most powerful methods of evaluating Feynman integrals are presented. Reader will be able to apply them in practice. Contains numerous examples. The goal of this book is to describe the most powerful methods for evaluating multiloop Feynman integrals that are currently used in practice. This book supersedes the author's previous Springer book ''Evaluating Feynman Integrals'' and its textbook version ''Feynman Integral Calculus.'' Since the publication of these two books, powerful new methods have arisen and conventional methods have been improved on in essential ways. A further qualitative change is the fact that most of the methods and the corresponding algorithms have now been implemented in computer codes which are often public. In comparison to the two previous books, three new chapters have been added: One is on sector decomposition, while the second describes a new method by Lee. The third new chapter concerns the asymptotic expansions of Feynman integrals in momenta and masses, which were described in detail in another Springer book, ''Applied Asymptotic Expansions in Momenta and Masses,'' by the author. This chapter describes, on the basis of papers that appeared after the publication of said book, how to algorithmically discover the regions relevant to a given limit within the strategy of expansion by regions. In addition, the chapters on the method of Mellin-Barnes representation and on the method of integration by parts have been substantially rewritten, with an emphasis on the corresponding algorithms and computer codes.

Mathematical aspects of Feynman integrals

International Nuclear Information System (INIS)

Bogner, Christian

2009-08-01

In the present dissertation we consider Feynman integrals in the framework of dimensional regularization. As all such integrals can be expressed in terms of scalar integrals, we focus on this latter kind of integrals in their Feynman parametric representation and study their mathematical properties, partially applying graph theory, algebraic geometry and number theory. The three main topics are the graph theoretic properties of the Symanzik polynomials, the termination of the sector decomposition algorithm of Binoth and Heinrich and the arithmetic nature of the Laurent coefficients of Feynman integrals. The integrand of an arbitrary dimensionally regularised, scalar Feynman integral can be expressed in terms of the two well-known Symanzik polynomials. We give a detailed review on the graph theoretic properties of these polynomials. Due to the matrix-tree-theorem the first of these polynomials can be constructed from the determinant of a minor of the generic Laplacian matrix of a graph. By use of a generalization of this theorem, the all-minors-matrix-tree theorem, we derive a new relation which furthermore relates the second Symanzik polynomial to the Laplacian matrix of a graph. Starting from the Feynman parametric parameterization, the sector decomposition algorithm of Binoth and Heinrich serves for the numerical evaluation of the Laurent coefficients of an arbitrary Feynman integral in the Euclidean momentum region. This widely used algorithm contains an iterated step, consisting of an appropriate decomposition of the domain of integration and the deformation of the resulting pieces. This procedure leads to a disentanglement of the overlapping singularities of the integral. By giving a counter-example we exhibit the problem, that this iterative step of the algorithm does not terminate for every possible case. We solve this problem by presenting an appropriate extension of the algorithm, which is guaranteed to terminate. This is achieved by mapping the iterative

Mathematical aspects of Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Bogner, Christian

2009-08-15

In the present dissertation we consider Feynman integrals in the framework of dimensional regularization. As all such integrals can be expressed in terms of scalar integrals, we focus on this latter kind of integrals in their Feynman parametric representation and study their mathematical properties, partially applying graph theory, algebraic geometry and number theory. The three main topics are the graph theoretic properties of the Symanzik polynomials, the termination of the sector decomposition algorithm of Binoth and Heinrich and the arithmetic nature of the Laurent coefficients of Feynman integrals. The integrand of an arbitrary dimensionally regularised, scalar Feynman integral can be expressed in terms of the two well-known Symanzik polynomials. We give a detailed review on the graph theoretic properties of these polynomials. Due to the matrix-tree-theorem the first of these polynomials can be constructed from the determinant of a minor of the generic Laplacian matrix of a graph. By use of a generalization of this theorem, the all-minors-matrix-tree theorem, we derive a new relation which furthermore relates the second Symanzik polynomial to the Laplacian matrix of a graph. Starting from the Feynman parametric parameterization, the sector decomposition algorithm of Binoth and Heinrich serves for the numerical evaluation of the Laurent coefficients of an arbitrary Feynman integral in the Euclidean momentum region. This widely used algorithm contains an iterated step, consisting of an appropriate decomposition of the domain of integration and the deformation of the resulting pieces. This procedure leads to a disentanglement of the overlapping singularities of the integral. By giving a counter-example we exhibit the problem, that this iterative step of the algorithm does not terminate for every possible case. We solve this problem by presenting an appropriate extension of the algorithm, which is guaranteed to terminate. This is achieved by mapping the iterative

Analytic tools for Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Smirnov, Vladimir A. [Moscow State Univ. (Russian Federation). Skobeltsyn Inst. of Nuclear Physics

2012-07-01

Most powerful methods of evaluating Feynman integrals are presented. Reader will be able to apply them in practice. Contains numerous examples. The goal of this book is to describe the most powerful methods for evaluating multiloop Feynman integrals that are currently used in practice. This book supersedes the author's previous Springer book ''Evaluating Feynman Integrals'' and its textbook version ''Feynman Integral Calculus.'' Since the publication of these two books, powerful new methods have arisen and conventional methods have been improved on in essential ways. A further qualitative change is the fact that most of the methods and the corresponding algorithms have now been implemented in computer codes which are often public. In comparison to the two previous books, three new chapters have been added: One is on sector decomposition, while the second describes a new method by Lee. The third new chapter concerns the asymptotic expansions of Feynman integrals in momenta and masses, which were described in detail in another Springer book, ''Applied Asymptotic Expansions in Momenta and Masses,'' by the author. This chapter describes, on the basis of papers that appeared after the publication of said book, how to algorithmically discover the regions relevant to a given limit within the strategy of expansion by regions. In addition, the chapters on the method of Mellin-Barnes representation and on the method of integration by parts have been substantially rewritten, with an emphasis on the corresponding algorithms and computer codes.

Statistical theory of electron densities

International Nuclear Information System (INIS)

Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

1988-01-01

An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

Quasiparticles and thermodynamical consistency

International Nuclear Information System (INIS)

Shanenko, A.A.; Biro, T.S.; Toneev, V.D.

2003-01-01

A brief and simple introduction into the problem of the thermodynamical consistency is given. The thermodynamical consistency relations, which should be taken into account under constructing a quasiparticle model, are found in a general manner from the finite-temperature extension of the Hellmann-Feynman theorem. Restrictions following from these relations are illustrated by simple physical examples. (author)

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems

International Nuclear Information System (INIS)

Smith, Kyle K. G.; Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J.

2015-01-01

We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics

Analytic continuation of dual Feynman amplitudes

International Nuclear Information System (INIS)

Bleher, P.M.

1981-01-01

A notion of dual Feynman amplitude is introduced and a theorem on the existence of analytic continuation of this amplitude from the convergence domain to the whole complex is proved. The case under consideration corresponds to massless power propagators and the analytic continuation is constructed on the propagators powers. Analytic continuation poles and singular set of external impulses are found explicitly. The proof of the theorem on the existence of analytic continuation is based on the introduction of α-representation for dual Feynman amplitudes. In proving, the so-called ''trees formula'' and ''trees-with-cycles formula'' are established that are dual by formulation to the trees and 2-trees formulae for usual Feynman amplitudes. (Auth.)

Automated generation of lattice QCD Feynman rules

Energy Technology Data Exchange (ETDEWEB)

Hart, A.; Mueller, E.H. [Edinburgh Univ. (United Kingdom). SUPA School of Physics and Astronomy; von Hippel, G.M. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Horgan, R.R. [Cambridge Univ. (United Kingdom). DAMTP, CMS

2009-04-15

The derivation of the Feynman rules for lattice perturbation theory from actions and operators is complicated, especially for highly improved actions such as HISQ. This task is, however, both important and particularly suitable for automation. We describe a suite of software to generate and evaluate Feynman rules for a wide range of lattice field theories with gluons and (relativistic and/or heavy) quarks. Our programs are capable of dealing with actions as complicated as (m)NRQCD and HISQ. Automated differentiation methods are used to calculate also the derivatives of Feynman diagrams. (orig.)

Automated generation of lattice QCD Feynman rules

International Nuclear Information System (INIS)

Hart, A.; Mueller, E.H.; Horgan, R.R.

2009-04-01

The derivation of the Feynman rules for lattice perturbation theory from actions and operators is complicated, especially for highly improved actions such as HISQ. This task is, however, both important and particularly suitable for automation. We describe a suite of software to generate and evaluate Feynman rules for a wide range of lattice field theories with gluons and (relativistic and/or heavy) quarks. Our programs are capable of dealing with actions as complicated as (m)NRQCD and HISQ. Automated differentiation methods are used to calculate also the derivatives of Feynman diagrams. (orig.)

Feynman diagram drawing made easy

International Nuclear Information System (INIS)

Baillargeon, M.

1997-01-01

We present a drawing package optimised for Feynman diagrams. These can be constructed interactively with a mouse-driven graphical interface or from a script file, more suitable to work with a diagram generator. It provides most features encountered in Feynman diagrams and allows to modify every part of a diagram after its creation. Special attention has been paid to obtain a high quality printout as easily as possible. This package is written in Tcl/Tk and in C. (orig.)

Beyond Feynman Diagrams (1/3)

CERN Multimedia

CERN. Geneva

2013-01-01

For decades the central theoretical tool for computing scattering amplitudes has been the Feynman diagram. However, Feynman diagrams are just too slow, even on fast computers, to be able to go beyond the leading order in QCD, for complicated events with many jets of hadrons in the final state. Such events are produced copiously at the LHC, and constitute formidable backgrounds to many searches for new physics. Over the past few years, alternative methods that go beyond ...

Feynman integrals in QCD made simple

CERN Multimedia

CERN. Geneva

2015-01-01

A key insight is that important properties of these functions can be predicted by inspecting the singularity structure of the Feynman integrand. Combined with the differential equations technique, this gives a powerful method for computing the necessary Feynman integrals. I will review these ideas, based on Phys.Rev.Lett. 110 (2013) 25, and present recent new results relevant for QCD scattering amplitudes.

(U) Feynman-Y calculations using PARTISN

Energy Technology Data Exchange (ETDEWEB)

Favorite, Jeffrey A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2015-08-31

A prescription for computing the Feynman Y as a function of coincidence gate width using a deterministic multigroup neutron transport code has been published and the results compared favorably with measurements of the BeRP ball. In this paper, we report on our project to implement the method and reproduce the results. There are several clarifications and corrections of the published prescription. We show results using two multigroup cross section libraries compared with measurements and with Monte Carlo results. Deterministic simulations of the mean count rates compare very favorably with previously published Monte Carlo results, and deterministic simulations of the Feynman Y asymptote compare somewhat favorably. In Feynman beta plots, the deterministic simulations reached the asymptotic value much sooner than did a fit to the measured data.

The Feynman-Dyson view

International Nuclear Information System (INIS)

Gill, Tepper L.

2017-01-01

This paper is a survey of our work on the mathematical foundations for the Feynman-Dyson program in quantum electrodynamics (QED). After a brief discussion of the history, we provide a representation theory for the Feynman operator calculus. This allows us to solve the general initial-value problem and construct the Dyson series. We show that the series is asymptotic, thus proving Dyson’s second conjecture for quantum electrodynamics. In addition, we show that the expansion may be considered exact to any finite order by producing the remainder term. This implies that every nonperturbative solution has a perturbative expansion. Using a physical analysis of information from experiment versus that implied by our models, we reformulate our theory as a sum over paths. This allows us to relate our theory to Feynman’s path integral, and to prove Dyson’s first conjecture that the divergences are in part due to a violation of Heisenberg’s uncertainly relations. As a by-product, we also prove Feynman’s conjecture about the relationship between the operator calculus and has path integral. Thus, providing the first rigorous justification for the Feynman formulation of quantum mechanics. (paper)

The Feynman-Dyson view

Science.gov (United States)

Gill, Tepper L.

2017-05-01

This paper is a survey of our work on the mathematical foundations for the Feynman-Dyson program in quantum electrodynamics (QED). After a brief discussion of the history, we provide a representation theory for the Feynman operator calculus. This allows us to solve the general initial-value problem and construct the Dyson series. We show that the series is asymptotic, thus proving Dyson’s second conjecture for quantum electrodynamics. In addition, we show that the expansion may be considered exact to any finite order by producing the remainder term. This implies that every nonperturbative solution has a perturbative expansion. Using a physical analysis of information from experiment versus that implied by our models, we reformulate our theory as a sum over paths. This allows us to relate our theory to Feynman’s path integral, and to prove Dyson’s first conjecture that the divergences are in part due to a violation of Heisenberg’s uncertainly relations. As a by-product, we also prove Feynman’s conjecture about the relationship between the operator calculus and has path integral. Thus, providing the first rigorous justification for the Feynman formulation of quantum mechanics.

Virial theorem and the Born-Oppenheimer approximation at different orders of perturbation

International Nuclear Information System (INIS)

Olivier, Gabriel; Weislinger, Edmond

1977-01-01

The link between the virial theorem and the adiabatic approximation is studied for a few orders of perturbation. It is shown that the total energy of the system is distributed between the mean values of kinetic and potential energy of the nuclei and the electrons in each order of perturbation. No static approximation connected with the Hellmann-Feynman theorem is made [fr

Spin wave Feynman diagram vertex computation package

Science.gov (United States)

Price, Alexander; Javernick, Philip; Datta, Trinanjan

Spin wave theory is a well-established theoretical technique that can correctly predict the physical behavior of ordered magnetic states. However, computing the effects of an interacting spin wave theory incorporating magnons involve a laborious by hand derivation of Feynman diagram vertices. The process is tedious and time consuming. Hence, to improve productivity and have another means to check the analytical calculations, we have devised a Feynman Diagram Vertex Computation package. In this talk, we will describe our research group's effort to implement a Mathematica based symbolic Feynman diagram vertex computation package that computes spin wave vertices. Utilizing the non-commutative algebra package NCAlgebra as an add-on to Mathematica, symbolic expressions for the Feynman diagram vertices of a Heisenberg quantum antiferromagnet are obtained. Our existing code reproduces the well-known expressions of a nearest neighbor square lattice Heisenberg model. We also discuss the case of a triangular lattice Heisenberg model where non collinear terms contribute to the vertex interactions.

Some recent results on evaluating Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Smirnov, V.A. [Nuclear Physics Institute of Moscow State University, Moscow 119992 (Russian Federation)

2006-07-15

Some recent results on evaluating Feynman integrals are reviewed. The status of the method based on Mellin-Barnes representation as a powerful tool to evaluate individual Feynman integrals is characterized. A new method based on Groebner bases to solve integration by parts relations in an automatic way is described.

Some recent results on evaluating Feynman integrals

International Nuclear Information System (INIS)

Smirnov, V.A.

2006-01-01

Some recent results on evaluating Feynman integrals are reviewed. The status of the method based on Mellin-Barnes representation as a powerful tool to evaluate individual Feynman integrals is characterized. A new method based on Groebner bases to solve integration by parts relations in an automatic way is described

Solutions of the Schrödinger equation with inversely quadratic Hellmann plus inversely quadratic potential using Nikiforov-Uvarov method

International Nuclear Information System (INIS)

Ita, B. I.; Ehi-Eromosele, C. O.; Edobor-Osoh, A.; Ikeuba, A. I.

2014-01-01

By using the Nikiforov-Uvarov (NU) method, the Schrödinger equation has been solved for the interaction of inversely quadratic Hellmann (IQHP) and inversely quadratic potential (IQP) for any angular momentum quantum number, l. The energy eigenvalues and their corresponding eigenfunctions have been obtained in terms of Laguerre polynomials. Special cases of the sum of these potentials have been considered and their energy eigenvalues also obtained

A Feynman graph selection tool in GRACE system

International Nuclear Information System (INIS)

Yuasa, Fukuko; Ishikawa, Tadashi; Kaneko, Toshiaki

2001-01-01

We present a Feynman graph selection tool grcsel, which is an interpreter written in C language. In the framework of GRACE, it enables us to get a subset of Feynman graphs according to given conditions

Numerical evaluation of tensor Feynman integrals in Euclidean kinematics

Energy Technology Data Exchange (ETDEWEB)

Gluza, J.; Kajda [Silesia Univ., Katowice (Poland). Inst. of Physics; Riemann, T.; Yundin, V. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

2010-10-15

For the investigation of higher order Feynman integrals, potentially with tensor structure, it is highly desirable to have numerical methods and automated tools for dedicated, but sufficiently 'simple' numerical approaches. We elaborate two algorithms for this purpose which may be applied in the Euclidean kinematical region and in d=4-2{epsilon} dimensions. One method uses Mellin-Barnes representations for the Feynman parameter representation of multi-loop Feynman integrals with arbitrary tensor rank. Our Mathematica package AMBRE has been extended for that purpose, and together with the packages MB (M. Czakon) or MBresolve (A. V. Smirnov and V. A. Smirnov) one may perform automatically a numerical evaluation of planar tensor Feynman integrals. Alternatively, one may apply sector decomposition to planar and non-planar multi-loop {epsilon}-expanded Feynman integrals with arbitrary tensor rank. We automatized the preparations of Feynman integrals for an immediate application of the package sectordecomposition (C. Bogner and S. Weinzierl) so that one has to give only a proper definition of propagators and numerators. The efficiency of the two implementations, based on Mellin-Barnes representations and sector decompositions, is compared. The computational packages are publicly available. (orig.)

Application of difference filter to Feynman-α analysis

International Nuclear Information System (INIS)

Mouri, Tomoaki; Ohtani, Nobuo

1997-11-01

The Feynman-α method has been developed for monitoring sub-criticality in nuclear fuel facilities. It is difficult to apply the Feynman-α method which estimates statistical variation of the number of neutron counts per unit time, to the system in transient condition such that the averaged neutron flux varies with time. In the application of Feynman-α method to such system, it is suggested to remove the averaged variation of neutron flux from neutron count data by the use of the difference filter. In this study, we applied the difference filter to reactor noise data at sub-criticality near to criticality, where the prompt decay constant was difficult to estimate due to the large effect of delayed neutron. With the difference filter, accurate prompt decay constants for effective multiplication factors from 0.999 to 0.994 were obtained by Feynman-α method. It was cleared that the difference filter is effective to estimate accurate prompt decay constant, so that there is the prospect to be able to apply Feynman-α method having the difference filter to the system in the transient condition. (author)

Feynman diagrams coupled to three-dimensional quantum gravity

International Nuclear Information System (INIS)

Barrett, John W

2006-01-01

A framework for quantum field theory coupled to three-dimensional quantum gravity is proposed. The coupling with quantum gravity regulates the Feynman diagrams. One recovers the usual Feynman amplitudes in the limit as the cosmological constant tends to zero

Numerical Feynman integrals with physically inspired interpolation: Faster convergence and significant reduction of computational cost

Directory of Open Access Journals (Sweden)

Nikesh S. Dattani

2012-03-01

Full Text Available One of the most successful methods for calculating reduced density operator dynamics in open quantum systems, that can give numerically exact results, uses Feynman integrals. However, when simulating the dynamics for a given amount of time, the number of time steps that can realistically be used with this method is always limited, therefore one often obtains an approximation of the reduced density operator at a sparse grid of points in time. Instead of relying only on ad hoc interpolation methods (such as splines to estimate the system density operator in between these points, I propose a method that uses physical information to assist with this interpolation. This method is tested on a physically significant system, on which its use allows important qualitative features of the density operator dynamics to be captured with as little as two time steps in the Feynman integral. This method allows for an enormous reduction in the amount of memory and CPU time required for approximating density operator dynamics within a desired accuracy. Since this method does not change the way the Feynman integral itself is calculated, the value of the density operator approximation at the points in time used to discretize the Feynamn integral will be the same whether or not this method is used, but its approximation in between these points in time is considerably improved by this method. A list of ways in which this proposed method can be further improved is presented in the last section of the article.

Feynman maps without improper integrals

International Nuclear Information System (INIS)

Exner, P.; Kolerov, G.I.

1980-01-01

The Feynman maps introduced first by Truman are examined. The domain considered here consists of the Fresnel-inteo-rable functions in the sense of Albeverio and Hoegh-Krohn. The original definition of the F-maps is slightly modified: it is started from the underlying measures on the Hilbert space of paths in order to avoid use of improper integrals. Some new properties of the F-maps are derived. In particular, the dominated convergence theorem is shown to be not valid for the F 1 -map (or Feynman integral); this fact is of a certain importance for classical limit of quantum mechanics

Factorization in QCD in Feynman gauge

International Nuclear Information System (INIS)

Tucci, R.R.

1985-01-01

We present a mass divergence power counting technique for QCD in the Feynman gauge. For the process γ/sup */ → qq, we find the leading regions of integration and show that single diagrams are at worst logarithmically divergent. Using the Weyl representation facilities the γ matrix manipulations necessary for power counting and adds much physical insight. We prove Ward type identities which are needed in the proof of factorization of the Drill Yan process. Previous treatments prove them only for an axial gauge, and the proofs are diagrammatic in nature. We, on the other hand, establish the identities for the Feynman gauge and through symmetry considerations at the Lagrangian level. The strategy is to first derive exact results in a background field gauge and then to show that to leading order in the mass divergences the background field gauge results can be used in the Feynman gauge

Rigorous time slicing approach to Feynman path integrals

CERN Document Server

Fujiwara, Daisuke

2017-01-01

This book proves that Feynman's original definition of the path integral actually converges to the fundamental solution of the Schrödinger equation at least in the short term if the potential is differentiable sufficiently many times and its derivatives of order equal to or higher than two are bounded. The semi-classical asymptotic formula up to the second term of the fundamental solution is also proved by a method different from that of Birkhoff. A bound of the remainder term is also proved. The Feynman path integral is a method of quantization using the Lagrangian function, whereas Schrödinger's quantization uses the Hamiltonian function. These two methods are believed to be equivalent. But equivalence is not fully proved mathematically, because, compared with Schrödinger's method, there is still much to be done concerning rigorous mathematical treatment of Feynman's method. Feynman himself defined a path integral as the limit of a sequence of integrals over finite-dimensional spaces which is obtained by...

Advanced quantum theory and its applications through Feynman diagrams

International Nuclear Information System (INIS)

Scadron, M.D.

1979-01-01

The two themes of scattering diagrams and the fundamental forces characterize this book. Transformation theory is developed to review the concepts of nonrelativistic quantum mechanics and to formulate the relativistic Klein-Gordon, Maxwell, and Dirac wave equations for relativistic spin-0, massless spin-1, and spin-1/2 particles, respectively. The language of group theory is used to write relativistic Lorentz transformations in a form similar to ordinary rotations and to describe the important discrete symmetries of C, P, and T. Then quantum mechanics is reformulated in the language of scattering theory, with the momentum-space S matrix replacing the coordinate-space hamiltonian as the central dynamical operator. Nonrelativistic perturbation scattering diagrams are then developed, and simple applications given for nuclear, atomic, and solid-state scattering problems. Next, relativistic scattering diagrams built up from covariant Feynman propagators and vertices in a manner consistent with the CPT theorem are considered. The theory is systematically applied to the lowest-order fundamental electromagnetic, strong, weak, and gravitational interactions. Finally, the use of higher-order Feynman diagrams to explain more detailed aspects of quantum electrodynamics (QED) and strong-interaction elementary-particle physics is surveyed. Throughout, the notion of currents is used to exploit the underlying symmetries and dynamical interactions of the various quantum forces. 258 references, 77 figures, 1 table

Counting the number of Feynman graphs in QCD

Science.gov (United States)

Kaneko, T.

2018-05-01

Information about the number of Feynman graphs for a given physical process in a given field theory is especially useful for confirming the result of a Feynman graph generator used in an automatic system of perturbative calculations. A method of counting the number of Feynman graphs with weight of symmetry factor was established based on zero-dimensional field theory, and was used in scalar theories and QED. In this article this method is generalized to more complicated models by direct calculation of generating functions on a computer algebra system. This method is applied to QCD with and without counter terms, where many higher order are being calculated automatically.

Richard Phillips Feynman

Indian Academy of Sciences (India)

ARTICLE-IN-A-BOX. 797. RESONANCE │ September 2011. The war years interrupted the efforts of both Feynman and Schwinger to tackle the divergence problems in quantum electrodynamics, another of Dirac's pioneering creations from 1927. In 1965 the Physics Nobel Prize was shared by the two of them and Sin-Ichiro ...

The Feynman integral for time-dependent anharmonic oscillators

International Nuclear Information System (INIS)

Grothaus, M.; Khandekar, D.C.; da Silva, J.L.; Streit, L.

1997-01-01

We review some basic notions and results of white noise analysis that are used in the construction of the Feynman integrand as a generalized white noise functional. We show that the Feynman integrand for the time-dependent harmonic oscillator in an external potential is a Hida distribution. copyright 1997 American Institute of Physics

Richard Phillips Feynman

Indian Academy of Sciences (India)

While the two relativity theories were largely the creation of Albert Einstein, the quantum ... of what may lie in store for anyone who dares to follow the beat of a different drum. ... saw Feynman's exceptional talents and in a special lecture explained to him the beautiful principle ... The Character of Physical Law – 1965. c).

To Have Been a Student of Richard Feynman

Indian Academy of Sciences (India)

Excerpt from Most of the Good Stuff: Memories of Richard Feynman, 1993, ... of Feynman, but while it inspired us to try for originality after we left Cornell, it also lowered our productivity to a point that at times was dangerous to our academic careers. In truth .... (However, my actual thesis topic turned out to be a different one.).

Feynman rules for fermion-number-violating interactions

International Nuclear Information System (INIS)

Denner, A.; Eck, H.; Hahn, O.; Kueblbeck, J.

1992-01-01

We present simple algorithmic Feynman rules for fermion-number-violating interactions. They do not involve explicit charge-conjugation matrices and resemble closely the familiar rules for Dirac fermions. We insist on a fermion flow through the graphs along fermion lines and get the correct relative signs between different interfering Feynman graphs as in the case of Dirac fermions. We only need the familiar Dirac propagator and fewer vertices than in the usual treatment of fermion-number-violating interactions. (orig.)

The Hellman-Feynman theorem at finite temperature

International Nuclear Information System (INIS)

Cabrera, A.; Calles, A.

1990-01-01

The possibility of a kind of Hellman-Feynman theorem at finite temperature is discussed. Using the cannonical ensembles, the derivative of the internal energy is obtained when it depends explicitly on a parameter. It is found that under the low temperature regime the derivative of the energy can be obtained as the statistical average of the derivative of the hamiltonian operator. The result allows to speak of the existence of the Hellman-Feynman theorem at finite temperatures (Author)

Near threshold expansion of Feynman diagrams

International Nuclear Information System (INIS)

Mendels, E.

2005-01-01

The near threshold expansion of Feynman diagrams is derived from their configuration space representation, by performing all x integrations. The general scalar Feynman diagram is considered, with an arbitrary number of external momenta, an arbitrary number of internal lines and an arbitrary number of loops, in n dimensions and all masses may be different. The expansions are considered both below and above threshold. Rules, giving real and imaginary part, are derived. Unitarity of a sunset diagram with I internal lines is checked in a direct way by showing that its imaginary part is equal to the phase space integral of I particles

Introductory quantum chemistry

International Nuclear Information System (INIS)

Chandra, A.K.

1974-01-01

This book on quantum chemistry is primarily intended for university students at the senior undergraduate level. It serves as an aid to the basic understanding of the important concepts of quantum mechanics introduced in the field of chemistry. Various chapters of the book are devoted to the following : (i) Waves and quanta, (ii) Operator concept in quantum chemistry, (iii) Wave mechanics of some simple systems, (iv) Perturbation theory, (v) Many-electron atoms and angular momenta (vi) Molecular orbital theory and its application to the electronic structure of diatomic molecules, (vii) Chemical bonding in polyatomic molecules and (viii) Chemical applications of Hellmann-Feynman theorem. At the end of each chapter, a set of problems is given and the answers to these problems are given at the end of the book. (A.K.)

Feynman path integral and the interaction picture

International Nuclear Information System (INIS)

Pugh, R.E.

1986-01-01

The role of interaction-picture fields in the construction of coherent states and in the derivation of the Feynman path integral for interacting scalar quantum fields is examined. Special attention is paid to the dependence of the integrand on the intermediate times and it is shown that the Feynman rules are valid prior to taking the limit wherein the number of intermediate times goes to infinity; thus, this number does not act as a cutoff in divergent amplitudes. Specific normalization factors are determined

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Energy Technology Data Exchange (ETDEWEB)

Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

2017-04-15

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

The signed permutation group on Feynman graphs

Energy Technology Data Exchange (ETDEWEB)

Purkart, Julian, E-mail: purkart@physik.hu-berlin.de [Institute of Physics, Humboldt University, D-12489 Berlin (Germany)

2016-08-15

The Feynman rules assign to every graph an integral which can be written as a function of a scaling parameter L. Assuming L for the process under consideration is very small, so that contributions to the renormalization group are small, we can expand the integral and only consider the lowest orders in the scaling. The aim of this article is to determine specific combinations of graphs in a scalar quantum field theory that lead to a remarkable simplification of the first non-trivial term in the perturbation series. It will be seen that the result is independent of the renormalization scheme and the scattering angles. To achieve that goal we will utilize the parametric representation of scalar Feynman integrals as well as the Hopf algebraic structure of the Feynman graphs under consideration. Moreover, we will present a formula which reduces the effort of determining the first-order term in the perturbation series for the specific combination of graphs to a minimum.

A LaTeX graphics routine for drawing Feynman diagrams

International Nuclear Information System (INIS)

Levine, M.J.S.

1990-01-01

FEYNMAN is a LaTeX macropackage which allows the user to construct a versatile range of Feynman diagrams within the text of a document. Diagrams of publication quality may be drawn with relative ease and rapidity. (orig.)

Approximate Solutions of Schrodinger Equation with Some Diatomic Molecular Interactions Using Nikiforov-Uvarov Method

Directory of Open Access Journals (Sweden)

Ituen B. Okon

2017-01-01

Full Text Available We used a tool of conventional Nikiforov-Uvarov method to determine bound state solutions of Schrodinger equation with quantum interaction potential called Hulthen-Yukawa inversely quadratic potential (HYIQP. We obtained the energy eigenvalues and the total normalized wave function. We employed Hellmann-Feynman Theorem (HFT to compute expectation values r-2, r-1, T, and p2 for four different diatomic molecules: hydrogen molecule (H2, lithium hydride molecule (LiH, hydrogen chloride molecule (HCl, and carbon (II oxide molecule. The resulting energy equation reduces to three well-known potentials which are as follows: Hulthen potential, Yukawa potential, and inversely quadratic potential. The bound state energies for Hulthen and Yukawa potentials agree with the result reported in existing literature. We obtained the numerical bound state energies of the expectation values by implementing MATLAB algorithm using experimentally determined spectroscopic constant for the different diatomic molecules. We developed mathematica programming to obtain wave function and probability density plots for different orbital angular quantum number.

Electrodynamic metaphors: communicating particle physics with Feynman diagrams

Directory of Open Access Journals (Sweden)

Pietroni Massimo

2002-03-01

Full Text Available The aim of this project is to communicate the basic laws of particle physics with Feynman diagrams - visual tools which represent elementary particle processes. They were originally developed as a code to be used by physicists and are still used today for calculations and elaborations of theoretical nature. The technical and mathematical rules of Feynman diagrams are obviously the exclusive concern of physicists, but on a pictorial level they can help to popularize many concepts, ranging from matter and the antimatter; the creation, destruction and transformation of particles; the role of ‘virtual’ particles in interactions; the conservation laws, symmetries, etc. Unlike the metaphors often used to describe the microcosm, these graphic representations provide an unequivocal translation of the physical content of the underlying quantum theory. As such they are perfect metaphors, not misleading constructions. A brief introduction on Feynman diagrams will be followed by the practical realization of this project, which will be carried out with the help of an experiment based on three-dimensional manipulable objects. The Feynman rules are expressed in terms of mechanical constraints on the possible conjuctions among the various elements of the experiment. The final part of the project will present the results of this experiment, which has been conducted among high-school students.

On application of analytical transformation system using a computer for Feynman intearal calculation

International Nuclear Information System (INIS)

Gerdt, V.P.

1978-01-01

Various systems of analytic transformations for the calculation of Feynman integrals using computers are discussed. The hyperspheric technique Which is used to calculate Feynman integrals enables to perform angular integration for a set of diagrams, thus reducing the multiplicity of integral. All calculations based on this method are made with the ASHMEDAL program. Feynman integrals are calculated in Euclidean space using integration by parts and some differential identities. Analytic calculation of Feynman integral is performed by the MACSYMA system. Dispersion method of integral calculation is implemented in the SCHOONSCHIP system, calculations based on features of Nielsen function are made using efficient SINAC and RSIN programs. A tube of basic Feynman integral parameters calculated using the above techniques is given

Applying Groebner bases to solve reduction problems for Feynman integrals

International Nuclear Information System (INIS)

Smirnov, Alexander V.; Smirnov, Vladimir A.

2006-01-01

We describe how Groebner bases can be used to solve the reduction problem for Feynman integrals, i.e. to construct an algorithm that provides the possibility to express a Feynman integral of a given family as a linear combination of some master integrals. Our approach is based on a generalized Buchberger algorithm for constructing Groebner-type bases associated with polynomials of shift operators. We illustrate it through various examples of reduction problems for families of one- and two-loop Feynman integrals. We also solve the reduction problem for a family of integrals contributing to the three-loop static quark potential

Applying Groebner bases to solve reduction problems for Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Smirnov, Alexander V. [Mechanical and Mathematical Department and Scientific Research Computer Center of Moscow State University, Moscow 119992 (Russian Federation); Smirnov, Vladimir A. [Nuclear Physics Institute of Moscow State University, Moscow 119992 (Russian Federation)

2006-01-15

We describe how Groebner bases can be used to solve the reduction problem for Feynman integrals, i.e. to construct an algorithm that provides the possibility to express a Feynman integral of a given family as a linear combination of some master integrals. Our approach is based on a generalized Buchberger algorithm for constructing Groebner-type bases associated with polynomials of shift operators. We illustrate it through various examples of reduction problems for families of one- and two-loop Feynman integrals. We also solve the reduction problem for a family of integrals contributing to the three-loop static quark potential.

Coupled oscillators and Feynman's three papers

International Nuclear Information System (INIS)

Kim, Y S

2007-01-01

According to Richard Feynman, the adventure of our science of physics is a perpetual attempt to recognize that the different aspects of nature are really different aspects of the same thing. It is therefore interesting to combine some, if not all, of Feynman's papers into one. The first of his three papers is on the 'rest of the universe' contained in his 1972 book on statistical mechanics. The second idea is Feynman's parton picture which he presented in 1969 at the Stony Brook conference on high-energy physics. The third idea is contained in the 1971 paper he published with his students, where they show that the hadronic spectra on Regge trajectories are manifestations of harmonic-oscillator degeneracies. In this report, we formulate these three ideas using the mathematics of two coupled oscillators. It is shown that the idea of entanglement is contained in his rest of the universe, and can be extended to a space-time entanglement. It is shown also that his parton model and the static quark model can be combined into one Lorentz-covariant entity. Furthermore, Einstein's special relativity, based on the Lorentz group, can also be formulated within the mathematical framework of two coupled oscillators

A convergence theorem for asymptotic expansions of Feynman amplitudes

International Nuclear Information System (INIS)

Mabouisson, A.P.C.

1999-06-01

The Mellin representations of Feynman integrals is revisited. From this representation, and asymptotic expansion for generic Feynman amplitudes, for any set of invariants going to zero or to ∞, may be obtained. In the case of all masses going to zero in Euclidean metric, we show that the truncated expansion has a rest compatible with convergence of the series. (author)

Quantum Man: Richard Feynman's Life in Science

CERN Document Server

CERN. Geneva

2011-01-01

It took a man who was willing to break all the rules to tame a theory that breaks all the rules. This talk will be based on my new book Quantum Man: Richard Feynman's life in science. I will try and present a scientific overview of the contributions of Richard Feynman, as seen through the arc of his fascinating life. From Quantum Mechanics to Antiparticles, from Rio de Janeiro to Los Alamos, a whirlwind tour will provide insights into the character, life and accomplishments of one of the 20th centuries most important scientists, and provide an object lesson in scientific integrity.

Mathematical theory of Feynman path integrals an introduction

CERN Document Server

Albeverio, Sergio A; Mazzucchi, Sonia

2008-01-01

Feynman path integrals, suggested heuristically by Feynman in the 40s, have become the basis of much of contemporary physics, from non-relativistic quantum mechanics to quantum fields, including gauge fields, gravitation, cosmology. Recently ideas based on Feynman path integrals have also played an important role in areas of mathematics like low-dimensional topology and differential geometry, algebraic geometry, infinite-dimensional analysis and geometry, and number theory. The 2nd edition of LNM 523 is based on the two first authors' mathematical approach of this theory presented in its 1st edition in 1976. To take care of the many developments since then, an entire new chapter on the current forefront of research has been added. Except for this new chapter and the correction of a few misprints, the basic material and presentation of the first edition has been maintained. At the end of each chapter the reader will also find notes with further bibliographical information.

Constructive Representation Theory for the Feynman Operator Calculus

CERN Document Server

Gill, T L

2006-01-01

In this paper, we survey recent progress on the constructive theory of the Feynman operator calculus. We first develop an operator version of the Henstock-Kurzweil integral, and a new Hilbert space that allows us to construct the elementary path integral in the manner originally envisioned by Feynman. After developing our time-ordered operator theory we extend a few of the important theorems of semigroup theory, including the Hille-Yosida theorem. As an application, we unify and extend the theory of time-dependent parabolic and hyperbolic evolution equations. We then develop a general perturbation theory and use it to prove that all theories generated by semigroups are asympotic in the operator-valued sense of Poincar e. This allows us to provide a general theory for the interaction representation of relativistic quantum theory. We then show that our theory can be reformulated as a physically motivated sum over paths, and use this version to extend the Feynman path integral to include more general interaction...

Feynman integrals and the moment problem

International Nuclear Information System (INIS)

Pusterla, M.; Turchetti, G.; Vitali, G.

1976-01-01

In this letter it is illustrated a general procedure, based on the momentum method, to estimate the scalar Feynman integrals. In order to illustrate the various situations discussed, some numerical examples are presented

New framework for the Feynman path integral

International Nuclear Information System (INIS)

Shaharir, M.Z.

1986-01-01

The well-known Fourier integral solution of the free diffusion equation in an arbitrary Euclidean space is reduced to Feynmannian integrals using the method partly contained in the formulation of the Fresnelian integral. By replacing the standard Hilbert space underlying the present mathematical formulation of the Feynman path integral by a new Hilbert space, the space of classical paths on the tangent bundle to the Euclidean space (and more general to an arbitrary Riemannian manifold) equipped with a natural inner product, we show that our Feynmannian integral is in better agreement with the qualitative features of the original Feynman path integral than the previous formulations of the integral

A New Comment on Dyson's Exposition of Feynman's Proof of Maxwell Equations

International Nuclear Information System (INIS)

Pombo, Claudia

2009-01-01

A paper by Dyson, published nearly two decades ago, describing Feynman's proof of Maxwell equations, has generated many comments, analysis, discussions and generalizations of the proof. Feynman's derivation is assumed to be based on two main sets of equations. One is supposed to be the second law of Newton and the other a set of basic commutation relations from quantum physics.Here we present a new comment on this paper, focusing mainly on the initial arguments and applying a new method of analysis and interpretation of physics, named observational realism. The present discussion does not alter the technical steps of Feynman, but do clarify their basis. We show that Newton's physics is not a starting point in Feynman's derivation, neither is quantum physics involved in it, but the foundations of relativity only.

arXiv Diagrammatic Hopf algebra of cut Feynman integrals: the one-loop case

CERN Document Server

Abreu, Samuel; Duhr, Claude; Gardi, Einan

2017-12-15

We construct a diagrammatic coaction acting on one-loop Feynman graphs and their cuts. The graphs are naturally identified with the corresponding (cut) Feynman integrals in dimensional regularization, whose coefficients of the Laurent expansion in the dimensional regulator are multiple polylogarithms (MPLs). Our main result is the conjecture that this diagrammatic coaction reproduces the combinatorics of the coaction on MPLs order by order in the Laurent expansion. We show that our conjecture holds in a broad range of nontrivial one-loop integrals. We then explore its consequences for the study of discontinuities of Feynman integrals, and the differential equations that they satisfy. In particular, using the diagrammatic coaction along with information from cuts, we explicitly derive differential equations for any one-loop Feynman integral. We also explain how to construct the symbol of any one-loop Feynman integral recursively. Finally, we show that our diagrammatic coaction follows, in the special case of o...

Path-integral quantization of solitons using the zero-mode Feynman rule

International Nuclear Information System (INIS)

Sung Sheng Chang

1978-01-01

We propose a direct expansion treatment to quantize solitons without collective coordinates. Feynman's path integral for a free particle subject to an external force is directly used as the generating functional for the zero-frequency mode. The generating functional has no infrared singularity and defines a zero-mode Feynman rule which also gives a correct perturbative expansion for the harmonic-oscillator Green's function by treating the quadratic potential as a perturbation. We use the zero-mode Feynman rule to calculate the energy shift due to the second-order quantum corrections for solitons. Our result agrees with previous predictions using the collective-coordinate method or the method of Goldstone and Jackiw

Feynman variance-to-mean method

International Nuclear Information System (INIS)

Dowdy, E.J.; Hansen, G.E.; Robba, A.A.

1985-01-01

The Feynman and other fluctuation techniques have been shown to be useful for determining the multiplication of subcritical systems. The moments of the counting distribution from neutron detectors is analyzed to yield the multiplication value. The authors present the methodology and some selected applications and results and comparisons with Monte Carlo calculations

Algorithm FIRE-Feynman Integral REduction

International Nuclear Information System (INIS)

Smirnov, A.V.

2008-01-01

The recently developed algorithm FIRE performs the reduction of Feynman integrals to master integrals. It is based on a number of strategies, such as applying the Laporta algorithm, the s-bases algorithm, region-bases and integrating explicitly over loop momenta when possible. Currently it is being used in complicated three-loop calculations.

Automatically generating Feynman rules for improved lattice field theories

International Nuclear Information System (INIS)

Hart, A.; Hippel, G.M. von; Horgan, R.R.; Storoni, L.C.

2005-01-01

Deriving the Feynman rules for lattice perturbation theory from actions and operators is complicated, especially when improvement terms are present. This physically important task is, however, suitable for automation. We describe a flexible algorithm for generating Feynman rules for a wide range of lattice field theories including gluons, relativistic fermions and heavy quarks. We also present an efficient implementation of this in a freely available, multi-platform programming language (PYTHON), optimised to deal with a wide class of lattice field theories

Basics of introduction to Feynman diagrams and electroweak interactions physics

International Nuclear Information System (INIS)

Bilenky, S.M.; Mikhov, S.G.

1994-01-01

The Feynman diagrams are the main computational method for the evaluation of the matrix elements of different processes. Although it is a perturbative method, its significance is not restricted to perturbation theory only. In this book, the elements of quantum field theory, the Feynman diagram method, the theory of electroweak interactions and other topics are discussed. A number of classical weak and electroweak processes are considered in details. This involves, first of all, the construction of the matrix elements of the process using both the Feynman diagram method (when perturbation theory can be applied) and the invariance principles (when perturbation theory fails). Then the cross sections and the decay probabilities are computed. The text is providing widely used computational techniques and some experimental data. (A.B.). 32 refs., 7 appendix

A concurrent multiscale micromorphic molecular dynamics

International Nuclear Information System (INIS)

Li, Shaofan; Tong, Qi

2015-01-01

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation

Feynman's operational calculus and beyond noncommutativity and time-ordering

CERN Document Server

Johnson, George W; Nielsen, Lance

2015-01-01

This book is aimed at providing a coherent, essentially self-contained, rigorous and comprehensive abstract theory of Feynman's operational calculus for noncommuting operators. Although it is inspired by Feynman's original heuristic suggestions and time-ordering rules in his seminal 1951 paper An operator calculus having applications in quantum electrodynamics, as will be made abundantly clear in the introduction (Chapter 1) and elsewhere in the text, the theory developed in this book also goes well beyond them in a number of directions which were not anticipated in Feynman's work. Hence, the second part of the main title of this book. The basic properties of the operational calculus are developed and certain algebraic and analytic properties of the operational calculus are explored. Also, the operational calculus will be seen to possess some pleasant stability properties. Furthermore, an evolution equation and a generalized integral equation obeyed by the operational calculus are discussed and connections wi...

Simplifying Differential Equations for Multiscale Feynman Integrals beyond Multiple Polylogarithms.

Science.gov (United States)

Adams, Luise; Chaubey, Ekta; Weinzierl, Stefan

2017-04-07

In this Letter we exploit factorization properties of Picard-Fuchs operators to decouple differential equations for multiscale Feynman integrals. The algorithm reduces the differential equations to blocks of the size of the order of the irreducible factors of the Picard-Fuchs operator. As a side product, our method can be used to easily convert the differential equations for Feynman integrals which evaluate to multiple polylogarithms to an ϵ form.

Extension of a theory of Feynman

International Nuclear Information System (INIS)

Blaquiere, Augustin

1979-01-01

We propose a relativistic extension of a method through which Feynman derives the Schroedinger equation. The equation of Klein-Gordon for a charged particle in a magnetic field is obtained. Some connections with the nonrelativistic and the classical approximations are discussed [fr

Automation of Feynman diagram evaluations

International Nuclear Information System (INIS)

Tentyukov, M.N.

1998-01-01

A C-program DIANA (DIagram ANAlyser) for the automation of Feynman diagram evaluations is presented. It consists of two parts: the analyzer of diagrams and the interpreter of a special text manipulating language. This language can be used to create a source code for analytical or numerical evaluations and to keep the control of the process in general

Derivation of the Schrodinger Equation from the Hamilton-Jacobi Equation in Feynman's Path Integral Formulation of Quantum Mechanics

Science.gov (United States)

Field, J. H.

2011-01-01

It is shown how the time-dependent Schrodinger equation may be simply derived from the dynamical postulate of Feynman's path integral formulation of quantum mechanics and the Hamilton-Jacobi equation of classical mechanics. Schrodinger's own published derivations of quantum wave equations, the first of which was also based on the Hamilton-Jacobi…

Quantum gravitation. The Feynman path integral approach

International Nuclear Information System (INIS)

Hamber, Herbert W.

2009-01-01

The book covers the theory of Quantum Gravitation from the point of view of Feynman path integrals. These provide a manifestly covariant approach in which fundamental quantum aspects of the theory such as radiative corrections and the renormalization group can be systematically and consistently addressed. The path integral method is suitable for both perturbative as well as non-perturbative studies, and is known to already provide a framework of choice for the theoretical investigation of non-abelian gauge theories, the basis for three of the four known fundamental forces in nature. The book thus provides a coherent outline of the present status of the theory gravity based on Feynman's formulation, with an emphasis on quantitative results. Topics are organized in such a way that the correspondence to similar methods and results in modern gauge theories becomes apparent. Covariant perturbation theory are developed using the full machinery of Feynman rules, gauge fixing, background methods and ghosts. The renormalization group for gravity and the existence of non-trivial ultraviolet fixed points are investigated, stressing a close correspondence with well understood statistical field theory models. Later the lattice formulation of gravity is presented as an essential tool towards an understanding of key features of the non-perturbative vacuum. The book ends with a discussion of contemporary issues in quantum cosmology such as scale dependent gravitational constants and quantum effects in the early universe. (orig.)

Calculation of the pulsed Feynman- and Rossi-alpha formulae with delayed neutrons

International Nuclear Information System (INIS)

Kitamura, Y.; Pazsit, I.; Wright, J.; Yamamoto, A.; Yamane, Y.

2005-01-01

In previous works, the authors have developed an effective solution technique for calculating the pulsed Feynman- and Rossi-alpha formulae. Through derivation of these formulae, it was shown that the technique can easily handle various pulse shapes of the pulsed neutron source. Furthermore, it was also shown that both the deterministic (i.e., synchronizing with the pulsing of neutron source) and stochastic (non-synchronizing) Feynman-alpha formulae can be obtained with this solution technique. However, for mathematical simplicity and the sake of insight, the formal derivation was performed in a model without delayed neutrons. In this paper, to demonstrate the robustness of the technique, the pulsed Feynman- and Rossi-alpha formulae were re-derived by taking one group of delayed neutrons into account. The results show that the advantages of this technique are retained even by inclusion of the delayed neutrons. Compact explicit formulae are derived for the Feynman- and Rossi-alpha methods for various pulse shapes and pulsing methods

Infrared finite ghost propagator in the Feynman gauge

International Nuclear Information System (INIS)

Aguilar, A. C.; Papavassiliou, J.

2008-01-01

We demonstrate how to obtain from the Schwinger-Dyson equations of QCD an infrared finite ghost propagator in the Feynman gauge. The key ingredient in this construction is the longitudinal form factor of the nonperturbative gluon-ghost vertex, which, contrary to what happens in the Landau gauge, contributes nontrivially to the gap equation of the ghost. The detailed study of the corresponding vertex equation reveals that in the presence of a dynamical infrared cutoff this form factor remains finite in the limit of vanishing ghost momentum. This, in turn, allows the ghost self-energy to reach a finite value in the infrared, without having to assume any additional properties for the gluon-ghost vertex, such as the presence of massless poles. The implications of this result and possible future directions are briefly outlined

Analytic properties of Feynman diagrams in quantum field theory

CERN Document Server

Todorov, I T

1971-01-01

Analytic Properties of Feynman Diagrams in Quantum Field Theory deals with quantum field theory, particularly in the study of the analytic properties of Feynman graphs. This book is an elementary presentation of a self-contained exposition of the majorization method used in the study of these graphs. The author has taken the intermediate position between Eden et al. who assumes the physics of the analytic properties of the S-matrix, containing physical ideas and test results without using the proper mathematical methods, and Hwa and Teplitz, whose works are more mathematically inclined with a

Transport coefficients for deeply inelastic scattering from the Feynman path integral method

International Nuclear Information System (INIS)

Brink, D.M.; Neto, J.; Weidenmueller, H.A.

1979-01-01

Friction and diffusion coefficients can be derived simply by combining statistical arguments with the Feynman path integral method. A transport equation for Feynman's influence functional is obtained, and transport coefficients are deduced from it. The expressions are discussed in the limits of weak, and of strong coupling. (Auth.)

The R{sup ∗}-operation for Feynman graphs with generic numerators

Energy Technology Data Exchange (ETDEWEB)

Herzog, Franz [Nikhef Theory Group,Science Park 105, 1098 XG Amsterdam (Netherlands); Ruijl, Ben [Nikhef Theory Group,Science Park 105, 1098 XG Amsterdam (Netherlands); Leiden University,Niels Bohrweg 1, 2333 CA Leiden (Netherlands)

2017-05-08

The R{sup ∗}-operation by Chetyrkin, Tkachov, and Smirnov is a generalisation of the BPHZ R-operation, which subtracts both ultraviolet and infrared divergences of euclidean Feynman graphs with non-exceptional external momenta. It can be used to compute the divergent parts of such Feynman graphs from products of simpler Feynman graphs of lower loops. In this paper we extend the R{sup ∗}-operation to Feynman graphs with arbitrary numerators, including tensors. We also provide a novel way of defining infrared counterterms which closely resembles the definition of its ultraviolet counterpart. We further express both infrared and ultraviolet counterterms in terms of scaleless vacuum graphs with a logarithmic degree of divergence. By exploiting symmetries, integrand and integral relations, which the counterterms of scaleless vacuum graphs satisfy, we can vastly reduce their number and complexity. A FORM implementation of this method was used to compute the five loop beta function in QCD for a general gauge group. To illustrate the procedure, we compute the poles in the dimensional regulator of all top-level propagator graphs at five loops in four dimensional ϕ{sup 3} theory.

Solutions of the Wheeler-Feynman equations with discontinuous velocities.

Science.gov (United States)

de Souza, Daniel Câmara; De Luca, Jayme

2015-01-01

We generalize Wheeler-Feynman electrodynamics with a variational boundary value problem for continuous boundary segments that might include velocity discontinuity points. Critical-point orbits must satisfy the Euler-Lagrange equations of the action functional at most points, which are neutral differential delay equations (the Wheeler-Feynman equations of motion). At velocity discontinuity points, critical-point orbits must satisfy the Weierstrass-Erdmann continuity conditions for the partial momenta and the partial energies. We study a special setup having the shortest time-separation between the (infinite-dimensional) boundary segments, for which case the critical-point orbit can be found using a two-point boundary problem for an ordinary differential equation. For this simplest setup, we prove that orbits can have discontinuous velocities. We construct a numerical method to solve the Wheeler-Feynman equations together with the Weierstrass-Erdmann conditions and calculate some numerical orbits with discontinuous velocities. We also prove that the variational boundary value problem has a unique solution depending continuously on boundary data, if the continuous boundary segments have velocity discontinuities along a reduced local space.

Feynman-Kac equations for reaction and diffusion processes

Science.gov (United States)

Hou, Ru; Deng, Weihua

2018-04-01

This paper provides a theoretical framework for deriving the forward and backward Feynman-Kac equations for the distribution of functionals of the path of a particle undergoing both diffusion and reaction processes. Once given the diffusion type and reaction rate, a specific forward or backward Feynman-Kac equation can be obtained. The results in this paper include those for normal/anomalous diffusions and reactions with linear/nonlinear rates. Using the derived equations, we apply our findings to compute some physical (experimentally measurable) statistics, including the occupation time in half-space, the first passage time, and the occupation time in half-interval with an absorbing or reflecting boundary, for the physical system with anomalous diffusion and spontaneous evanescence.

Systematic approximation of multi-scale Feynman integrals arXiv

CERN Document Server

Borowka, Sophia; Hulme, Daniel

An algorithm for the systematic analytical approximation of multi-scale Feynman integrals is presented. The algorithm produces algebraic expressions as functions of the kinematical parameters and mass scales appearing in the Feynman integrals, allowing for fast numerical evaluation. The results are valid in all kinematical regions, both above and below thresholds, up to in principle arbitrary orders in the dimensional regulator. The scope of the algorithm is demonstrated by presenting results for selected two-loop three-point and four-point integrals with an internal mass scale that appear in the two-loop amplitudes for Higgs+jet production.

Statistical error estimation of the Feynman-α method using the bootstrap method

International Nuclear Information System (INIS)

Endo, Tomohiro; Yamamoto, Akio; Yagi, Takahiro; Pyeon, Cheol Ho

2016-01-01

Applicability of the bootstrap method is investigated to estimate the statistical error of the Feynman-α method, which is one of the subcritical measurement techniques on the basis of reactor noise analysis. In the Feynman-α method, the statistical error can be simply estimated from multiple measurements of reactor noise, however it requires additional measurement time to repeat the multiple times of measurements. Using a resampling technique called 'bootstrap method' standard deviation and confidence interval of measurement results obtained by the Feynman-α method can be estimated as the statistical error, using only a single measurement of reactor noise. In order to validate our proposed technique, we carried out a passive measurement of reactor noise without any external source, i.e. with only inherent neutron source by spontaneous fission and (α,n) reactions in nuclear fuels at the Kyoto University Criticality Assembly. Through the actual measurement, it is confirmed that the bootstrap method is applicable to approximately estimate the statistical error of measurement results obtained by the Feynman-α method. (author)

Feynman integrals and difference equations

International Nuclear Information System (INIS)

Moch, S.; Schneider, C.

2007-09-01

We report on the calculation of multi-loop Feynman integrals for single-scale problems by means of difference equations in Mellin space. The solution to these difference equations in terms of harmonic sums can be constructed algorithmically over difference fields, the so-called ΠΣ * -fields. We test the implementation of the Mathematica package Sigma on examples from recent higher order perturbative calculations in Quantum Chromodynamics. (orig.)

Connection between Feynman integrals having different values of the space-time dimension

International Nuclear Information System (INIS)

Tarasov, O.V.

1996-05-01

A systematic algorithm for obtaining recurrence relations for dimensionally regularized Feynman integrals w.r.t. the space-time dimension d is proposed. The relation between d and d-2 dimensional integrals is given in terms of a differential operator for which an explicit formula can be obtained for each Feynman diagram. We show how the method works for one-, two- and three-loop integrals. The new recurrence relations w.r.t. d are complementary to the recurrence relations which derive from the method of integration by parts. We find that the problem of the irreducible numerators in Feynman integrals can be naturally solved in the framework of the proposed generalized recurrence relations. (orig.)

Lectures on differential equations for Feynman integrals

International Nuclear Information System (INIS)

Henn, Johannes M

2015-01-01

Over the last year significant progress was made in the understanding of the computation of Feynman integrals using differential equations (DE). These lectures give a review of these developments, while not assuming any prior knowledge of the subject. After an introduction to DE for Feynman integrals, we point out how they can be simplified using algorithms available in the mathematical literature. We discuss how this is related to a recent conjecture for a canonical form of the equations. We also discuss a complementary approach that is based on properties of the space–time loop integrands, and explain how the ideas of leading singularities and d-log representations can be used to find an optimal basis for the DE. Finally, as an application of these ideas we show how single-scale integrals can be bootstrapped using the Drinfeld associator of a DE. (topical review)

A recursive reduction of tensor Feynman integrals

International Nuclear Information System (INIS)

Diakonidis, T.; Riemann, T.; Tausk, J.B.; Fleischer, J.

2009-07-01

We perform a recursive reduction of one-loop n-point rank R tensor Feynman integrals [in short: (n,R)-integrals] for n≤6 with R≤n by representing (n,R)-integrals in terms of (n,R-1)- and (n-1,R-1)-integrals. We use the known representation of tensor integrals in terms of scalar integrals in higher dimension, which are then reduced by recurrence relations to integrals in generic dimension. With a systematic application of metric tensor representations in terms of chords, and by decomposing and recombining these representations, we find the recursive reduction for the tensors. The procedure represents a compact, sequential algorithm for numerical evaluations of tensor Feynman integrals appearing in next-to-leading order contributions to massless and massive three- and four-particle production at LHC and ILC, as well as at meson factories. (orig.)

Non-planar Feynman diagrams and Mellin-Barnes representations with AMBRE 3.0

International Nuclear Information System (INIS)

Dubovyk, Ievgen; Gluza, Janusz; Riemann, Tord

2016-04-01

We introduce the Mellin-Barnes representation of general Feynman integrals and discuss their evaluation. The Mathematica package AMBRE has been recently extended in order to cover consistently non-planar Feynman integrals with two loops. Prospects for the near future are outlined. This write-up is an introduction to new results which have also been presented elsewhere.

Nucleon axial coupling from Lattice QCD

Science.gov (United States)

Cheng Chang, Chia; Nicholson, Amy; Rinaldi, Enrico; Berkowitz, Evan; Garron, Nicolas; Brantley, David; Monge-Camacho, Henry; Monahan, Chris; Bouchard, Chris; Clark, M. A.; Joó, Bálint; Kurth, Thorsten; Orginos, Kostas; Vranas, Pavlos; Walker-Loud, André

2018-03-01

We present state-of-the-art results from a lattice QCD calculation of the nucleon axial coupling, gA, using Möbius Domain-Wall fermions solved on the dynamical Nf = 2 + 1 + 1 HISQ ensembles after they are smeared using the gradient-flow algorithm. Relevant three-point correlation functions are calculated using a method inspired by the Feynman-Hellmann theorem, and demonstrate significant improvement in signal for fixed stochastic samples. The calculation is performed at five pion masses of mπ {400, 350, 310, 220, 130} MeV, three lattice spacings of a {0.15, 0.12, 0.09} fm, and we do a dedicated volume study with mπL {3.22, 4.29, 5.36}. Control over all relevant sources of systematic uncertainty are demonstrated and quantified. We achieve a preliminary value of gA = 1.285(17), with a relative uncertainty of 1.33%.

Solving recurrence relations for multi-loop Feynman integrals

International Nuclear Information System (INIS)

Smirnov, Vladimir A.; Steinhauser, Matthias

2003-01-01

We study the problem of solving integration-by-parts recurrence relations for a given class of Feynman integrals which is characterized by an arbitrary polynomial in the numerator and arbitrary integer powers of propagators, i.e., the problem of expressing any Feynman integral from this class as a linear combination of master integrals. We show how the parametric representation invented by Baikov [Phys. Lett. B 385 (1996) 404, Nucl. Instrum. Methods A 389 (1997) 347] can be used to characterize the master integrals and to construct an algorithm for evaluating the corresponding coefficient functions. To illustrate this procedure we use simple one-loop examples as well as the class of diagrams appearing in the calculation of the two-loop heavy quark potential

Feynman integrals and difference equations

Energy Technology Data Exchange (ETDEWEB)

Moch, S. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Schneider, C. [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation

2007-09-15

We report on the calculation of multi-loop Feynman integrals for single-scale problems by means of difference equations in Mellin space. The solution to these difference equations in terms of harmonic sums can be constructed algorithmically over difference fields, the so-called {pi}{sigma}{sup *}-fields. We test the implementation of the Mathematica package Sigma on examples from recent higher order perturbative calculations in Quantum Chromodynamics. (orig.)

S-bases as a tool to solve reduction problems for Feynman integrals

International Nuclear Information System (INIS)

Smirnov, A.V.; Smirnov, V.A.

2006-01-01

We suggest a mathematical definition of the notion of master integrals and present a brief review of algorithmic methods to solve reduction problems for Feynman integrals based on integration by parts relations. In particular, we discuss a recently suggested reduction algorithm which uses Groebner bases. New results obtained with its help for a family of three-loop Feynman integrals are outlined

S-bases as a tool to solve reduction problems for Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Smirnov, A.V. [Scientific Research Computing Center of Moscow State University, Moscow 119992 (Russian Federation); Smirnov, V.A. [Nuclear Physics Institute of Moscow State University, Moscow 119992 (Russian Federation)

2006-10-15

We suggest a mathematical definition of the notion of master integrals and present a brief review of algorithmic methods to solve reduction problems for Feynman integrals based on integration by parts relations. In particular, we discuss a recently suggested reduction algorithm which uses Groebner bases. New results obtained with its help for a family of three-loop Feynman integrals are outlined.

Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

Science.gov (United States)

Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

2017-06-07

A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution

Science.gov (United States)

Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

2017-06-01

A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

Cuts of Feynman Integrals in Baikov representation

Energy Technology Data Exchange (ETDEWEB)

Frellesvig, Hjalte; Papadopoulos, Costas G. [Institute of Nuclear and Particle Physics, NCSR ‘Demokritos’,P.O. Box 60037, Agia Paraskevi, 15310 (Greece)

2017-04-13

Based on the Baikov representation, we present a systematic approach to compute cuts of Feynman Integrals, appropriately defined in d dimensions. The information provided by these computations may be used to determine the class of functions needed to analytically express the full integrals.

Cuts of Feynman Integrals in Baikov representation

International Nuclear Information System (INIS)

Frellesvig, Hjalte; Papadopoulos, Costas G.

2017-01-01

Based on the Baikov representation, we present a systematic approach to compute cuts of Feynman Integrals, appropriately defined in d dimensions. The information provided by these computations may be used to determine the class of functions needed to analytically express the full integrals.

Quadratic forms for Feynman-Kac semigroups

International Nuclear Information System (INIS)

Hibey, Joseph L.; Charalambous, Charalambos D.

2006-01-01

Some problems in a stochastic setting often involve the need to evaluate the Feynman-Kac formula that follows from models described in terms of stochastic differential equations. Equivalent representations in terms of partial differential equations are also of interest, and these establish the well-known connection between probabilistic and deterministic formulations of these problems. In this Letter, this connection is studied in terms of the quadratic form associated with the Feynman-Kac semigroup. The probability measures that naturally arise in this approach, and thus define how Brownian motion is killed at a specified rate while exiting a set, are interpreted as a random time change of the original stochastic differential equation. Furthermore, since random time changes alter the diffusion coefficients in stochastic differential equations while Girsanov-type measure transformations alter their drift coefficients, their simultaneous use should lead to more tractable solutions for some classes of problems. For example, the minimization of some quadratic forms leads to solutions that satisfy certain partial differential equations and, therefore, the techniques discussed provide a variational approach for finding these solutions

Construction of renormalized coefficient functions of the Feynman diagrams by means of a computer

International Nuclear Information System (INIS)

Tarasov, O.V.

1978-01-01

An algorithm and short description of computer program, written in SCHOONSCHIP, are given. The program is assigned for construction of integrands of renormalized coefficient functions of the Feynman diagrams in scalar theories in the case of arbitrary subtraction point. For the given Feynman graph computer completely realizes the R-operation of Bogolubov-Parasjuk and gives the result as an integral over Feynman parameters. With the help of the program the time construction of the whole renormalized coefficient function is equal approximately 30 s on the CDC-6500 computer

Chapter 5: Quantum Dynamics in Dissipative Molecular Systems

Science.gov (United States)

Zhang, Hou-Dao; Xu, J.; Xu, Rui-Xue; Yan, Y. J.

2014-04-01

The following sections are included: * Introduction * HEOM versus Path Integral Formalism: Background * Generic form and terminology of HEOM * Statistical mechanics description of bath influence * Feynman-Vernon influence functional formalism * General comments * Memory-Frequency Decomposition of Bath Correlation Functions * PSD of Bose function * Brownian oscillators decomposition of bath spectral density function * Optimized HEOM Theory With Accuracy Control * Construction of HEOM via path integral formalism * Accuracy control on white-noise residue ansatz * Efficient HEOM propagator: Numerical filtering and indexing algorithm * HEOM in Quantum Mechanics for Open Systems * The HEOM space and the Schrödinger picture * HEOM in the Heisenberg picture * Mixed Heisenberg-Schrödinger block-matrix dynamics in nonlinear optical response functions * Two-Dimensional Spectroscopy: Model Calculations * Concluding Remarks * Acknowledgments * References

Feynman and physics. Life and research of an exceptional man; Feynman und die Physik. Leben und Forschung eines aussergewoehnlichen Menschen

Energy Technology Data Exchange (ETDEWEB)

Resag, Joerg

2018-04-01

The life of Feynman is described together with his work on path integrals, quantum electrodynmaics, helium at low temperatures, the weak interaction, the quark model, and computer-calculation methods, and his contribution to the Manhattan project. (HSI)

Equivariance, Variational Principles, and the Feynman Integral

Directory of Open Access Journals (Sweden)

George Svetlichny

2008-03-01

Full Text Available We argue that the variational calculus leading to Euler's equations and Noether's theorem can be replaced by equivariance and invariance conditions avoiding the action integral. We also speculate about the origin of Lagrangian theories in physics and their connection to Feynman's integral.

A mapping between Feynman and string motivated one-loop rules in gauge theories

International Nuclear Information System (INIS)

Bern, Z.

1992-01-01

Recently, computationally efficient rules for one-loop gauge theory amplitudes have been derived from string theory. We demonstrate the relationship of the compact string organization of the amplitude to Feynman diagrams. In particular, we explicitly show how large cancellations inherent in conventional Feynman diagram computations are avoided by the string motivated rules. (orig.)

Conformation analysis of trehalose. Molecular dynamics simulation and molecular mechanics

International Nuclear Information System (INIS)

Donnamaira, M.C.; Howard, E.I.; Grigera, J.R.

1992-09-01

Conformational analysis of the disaccharide trehalose is done by molecular dynamics and molecular mechanics. In spite of the different force fields used in each case, comparison between the molecular dynamics trajectories of the torsional angles of glycosidic linkage and energy conformational map shows a good agreement between both methods. By molecular dynamics it is observed a moderate mobility of the glycosidic linkage. The demands of computer time is comparable in both cases. (author). 6 refs, 4 figs

Feynman Integrals with Absorbing Boundaries

OpenAIRE

Marchewka, A.; Schuss, Z.

1997-01-01

We propose a formulation of an absorbing boundary for a quantum particle. The formulation is based on a Feynman-type integral over trajectories that are confined to the non-absorbing region. Trajectories that reach the absorbing wall are discounted from the population of the surviving trajectories with a certain weighting factor. Under the assumption that absorbed trajectories do not interfere with the surviving trajectories, we obtain a time dependent absorption law. Two examples are worked ...

The Errors of Feynman and Hibbs

Indian Academy of Sciences (India)

rors simply because he was so smart. He would write down equations that got to the gist of the difficult ... work at a level somewhat below Feynman's, these fac- tors and limits and so forth are not obvious, and their ... an interview with Hibbs in which he said he's working on a book to be titled Quantum Mechanics and Path In-.

Drawing theories apart the dispersion of Feynman diagrams in postwar physics

CERN Document Server

Kaiser, David

2005-01-01

Winner of the 2007 Pfizer Prize from the History of Science Society. Feynman diagrams have revolutionized nearly every aspect of theoretical physics since the middle of the twentieth century. Introduced by the American physicist Richard Feynman (1918-88) soon after World War II as a means of simplifying lengthy calculations in quantum electrodynamics, they soon gained adherents in many branches of the discipline. Yet as new physicists adopted the tiny line drawings, they also adapted the diagrams and introduced their own interpretations. Drawing Theories Apart traces how generations of young theorists learned to frame their research in terms of the diagrams—and how both the diagrams and their users were molded in the process.Drawing on rich archival materials, interviews, and more than five hundred scientific articles from the period, Drawing Theories Apart uses the Feynman diagrams as a means to explore the development of American postwar physics. By focusing on the ways young physicists learned new calcul...

Probing finite coarse-grained virtual Feynman histories with sequential weak values

Science.gov (United States)

Georgiev, Danko; Cohen, Eliahu

2018-05-01

Feynman's sum-over-histories formulation of quantum mechanics has been considered a useful calculational tool in which virtual Feynman histories entering into a coherent quantum superposition cannot be individually measured. Here we show that sequential weak values, inferred by consecutive weak measurements of projectors, allow direct experimental probing of individual virtual Feynman histories, thereby revealing the exact nature of quantum interference of coherently superposed histories. Because the total sum of sequential weak values of multitime projection operators for a complete set of orthogonal quantum histories is unity, complete sets of weak values could be interpreted in agreement with the standard quantum mechanical picture. We also elucidate the relationship between sequential weak values of quantum histories with different coarse graining in time and establish the incompatibility of weak values for nonorthogonal quantum histories in history Hilbert space. Bridging theory and experiment, the presented results may enhance our understanding of both weak values and quantum histories.

Exact Maximum-Entropy Estimation with Feynman Diagrams

Science.gov (United States)

Netser Zernik, Amitai; Schlank, Tomer M.; Tessler, Ran J.

2018-02-01

A longstanding open problem in statistics is finding an explicit expression for the probability measure which maximizes entropy with respect to given constraints. In this paper a solution to this problem is found, using perturbative Feynman calculus. The explicit expression is given as a sum over weighted trees.

Le cours de physique de Feynman

CERN Document Server

Feynman, Richard; Sands, Matthew

L’ampleur du succès qu’a rencontré le « Cours de physique de Feynman » dès sa parution s’explique par son caractère fondamentalement novateur. Richard Feynman, qui fut professeur d’université dès l’âge de vingt-quatre ans, a exprimé dans ce cours, avant d’obtenir le prix Nobel de Physique, une vision expérimentale et extrêmement personnelle de l’enseignement de la physique. Cette vision a, depuis, remporté l’adhésion des physiciens du monde entier, faisant de cet ouvrage un grand classique. Ce cours en cinq volumes (Électromagnétisme 1 et 2, Mécanique 1 et 2, Mécanique quantique) s’adresse aux étudiants de tous niveaux qui y trouveront aussi bien les notions de base débarrassées de tout appareil mathématique inutile, que les avancées les plus modernes de cette science passionnante qu’est la physique. Cette nouvelle édition corrigée bénéficie d’une mise en page plus aérée pour un meilleur confort de lecture.

AMBRE - a mathematica package for the construction of Mellin-Barnes representations for Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Gluza, J.; Kajda, K. [Silesia Univ, Katowice (Poland). Dept. of Field Theory and Particle Physics, Inst. of Phsyics; Riemann, T. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

2007-05-15

The Mathematica toolkit AMBRE derives Mellin-Barnes (MB) representations for Feynman integrals in d=4-2{epsilon} dimensions. It may be applied for tadpoles as well as for multi-leg multi-loop scalar and tensor integrals. AMBRE uses a loop-by-loop approach and aims at lowest dimensions of the final MB representations. The present version of AMBRE works fine for planar Feynman diagrams. The output may be further processed by the package MB for the determination of its singularity structure in {epsilon}. The AMBRE package contains various sample applications for Feynman integrals with up to six external particles and up to four loops. (orig.)

Non-negative Feynman endash Kac kernels in Schroedinger close-quote s interpolation problem

International Nuclear Information System (INIS)

Blanchard, P.; Garbaczewski, P.; Olkiewicz, R.

1997-01-01

The local formulations of the Markovian interpolating dynamics, which is constrained by the prescribed input-output statistics data, usually utilize strictly positive Feynman endash Kac kernels. This implies that the related Markov diffusion processes admit vanishing probability densities only at the boundaries of the spatial volume confining the process. We discuss an extension of the framework to encompass singular potentials and associated non-negative Feynman endash Kac-type kernels. It allows us to deal with a class of continuous interpolations admitted by general non-negative solutions of the Schroedinger boundary data problem. The resulting nonstationary stochastic processes are capable of both developing and destroying nodes (zeros) of probability densities in the course of their evolution, also away from the spatial boundaries. This observation conforms with the general mathematical theory (due to M. Nagasawa and R. Aebi) that is based on the notion of multiplicative functionals, extending in turn the well known Doob close-quote s h-transformation technique. In view of emphasizing the role of the theory of non-negative solutions of parabolic partial differential equations and the link with open-quotes Wiener exclusionclose quotes techniques used to evaluate certain Wiener functionals, we give an alternative insight into the issue, that opens a transparent route towards applications.copyright 1997 American Institute of Physics

Computer generation of integrands for Feynman parametric integrals

International Nuclear Information System (INIS)

Cvitanovic, Predrag

1973-01-01

TECO text editing language, available on PDP-10 computers, is used for the generation and simplification of Feynman integrals. This example shows that TECO can be a useful computational tool in complicated calculations where similar algebraic structures recur many times

A complete algebraic reduction of one-loop tensor Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Fleischer, J. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Bielefeld Univ. (Germany). Fakultaet fuer Physik; Riemann, T. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

2010-09-15

Guided by the need to eliminate inverse Gram determinants (){sub 5} from tensorial 5-point functions and sub-Gram determinants (){sub 4} from tensorial 4-point functions, we set up a new and very efficient approach for the tensor reduction of Feynman integrals. We eliminate all Gram determinants for one-loop 5-point integrals up to tensors of rank R=5 by reducing their tensor coefficients to higherdimensional 4-point tensor coefficients. These in turn are reduced to expressions which are free of inverse powers of (){sub 4}, but depend on higher-dimensional integrals I{sub 4}{sup (d)} with d{<=}2R. Their expression in terms of scalar integrals defined in the generic dimension, I{sub 4}; I{sub 3}; I{sub 2}; I{sub 1}, however, introduces coefficients [1=(){sub 4}]{sup R} for tensors of rank R. For small or vanishing (){sub 4}, an efficient expansion is found so that a stable numerical evaluation of massive and massless Feynman integrals at arbitrary values of the Gram determinants is made possible. Finally, some relations are mentioned which may be useful for analytic simplifications of the original Feynman diagrams. (orig.)

Asymptotic behaviour of Feynman integrals

International Nuclear Information System (INIS)

Bergere, M.C.

1980-01-01

In these lecture notes, we describe how to obtain the asymptotic behaviour of Feynman amplitudes; this technique has been already applied in several cases, but the general solution for any kind of asymptotic behaviour has not yet been found. From the mathematical point of view, the problem to solve is close to the following problem: find the asymptotic expansion at large lambda of the integral ∫...∫ [dx] esup(-LambdaP[x]) where P[x] is a polynomial of several variables. (orig.)

Numerical solution of the Schroedinger equation with a polynomial potential

International Nuclear Information System (INIS)

Campoy, G.; Palma, A.

1986-01-01

A numerical method for solving the Schroedinger equation for a potential expressed as a polynomial is proposed. The basic assumption relies on the asymptotic properties of the solution of this equation. It is possible to obtain the energies and the stationary state functions simultaneously. They analyze, in particular, the cases of the quartic anharmonic oscillator and a hydrogen atom perturbed by a quadratic term, obtaining its energy eigenvalues for some values of the perturbation parameter. Together with the Hellmann-Feynman theorem, they use their algorithm to calculate expectation values of x'' for arbitrary positive values of n. 4 tables

Feynman path integrals - from the prodistribution definition to the calculation of glory scattering

International Nuclear Information System (INIS)

DeWitt-Morette, C.

1984-01-01

In these lectures I present a path integral calculation, starting from a global definition of Feynman path integrals and ending at a scattering cross section formula. Along the way I discuss some basic issues which had to be resolved to exploit the computational power of the proposed definition of Feynman integrals. I propose to compute the glory scattering of gravitational waves by black holes. (orig./HSI)

Feynman propagator in curved space-time

International Nuclear Information System (INIS)

Candelas, P.; Raine, D.J.

1977-01-01

The Wick rotation is generalized in a covariant manner so as to apply to curved manifolds in a way that is independent of the analytic properties of the manifold. This enables us to show that various methods for defining a Feynman propagator to be found in the literature are equivalent where they are applicable. We are also able to discuss the relation between certain regularization methods that have been employed

Perturbation theory via Feynman diagrams in classical mechanics

OpenAIRE

Penco, R.; Mauro, D.

2006-01-01

In this paper we show how Feynman diagrams, which are used as a tool to implement perturbation theory in quantum field theory, can be very useful also in classical mechanics, provided we introduce also at the classical level concepts like path integrals and generating functionals.

Feynman path integral formulation of quantum mechanics

International Nuclear Information System (INIS)

Mizrahi, M.M.

1975-01-01

The subject of this investigation is Feynman's path integral quantization scheme, which is a powerful global formalism with great intuitive appeal. It stems from the simple idea that a probability amplitude for a system to make a transition between two states is the ''sum'' of the amplitudes for all the possible ways the transition can take place

A quantum formulation of the Feynman-Kac formula

International Nuclear Information System (INIS)

Accardi, L.

1981-01-01

The author discusses a formulation, in the general setting of W*- (or C*)-algebras, of the classical Feynman-Kac formula. The equivalence, in the commutative case, of the present formulation and the usual one is based on the identification between stochastic processes and local algebras. (Auth.)

The ε-form of the differential equations for Feynman integrals in the elliptic case

Science.gov (United States)

Adams, Luise; Weinzierl, Stefan

2018-06-01

Feynman integrals are easily solved if their system of differential equations is in ε-form. In this letter we show by the explicit example of the kite integral family that an ε-form can even be achieved, if the Feynman integrals do not evaluate to multiple polylogarithms. The ε-form is obtained by a (non-algebraic) change of basis for the master integrals.

A partial solution for Feynman's problem: A new derivation of the Weyl equation

Directory of Open Access Journals (Sweden)

Atsushi Inoue

2000-07-01

Full Text Available Associating classical mechanics to a system of partial differential equations, we give a procedure for Feynman-type quantization of a "Schrodinger-type equation with spin." Mathematically, we construct a "good parametrix" for the Weyl equation with an external electromagnetic field. Main ingredients are (i a new interpretation of the matrix structure using superanalysis and (ii another interpretation of the method of characteristics as a quantization procedure of Feynman type.

Color molecular dynamics for dense matter

International Nuclear Information System (INIS)

Maruyama, Toshiki; Hatsuda, Tetsuo

2000-01-01

We propose a microscopic approach for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with meson exchange potentials between quarks, we construct nucleons and nuclear/quark matter. Dynamical transition between confinement and deconfinement phases are studied at high baryon density with this molecular dynamics simulation. (author)

Lattice dynamics and molecular dynamics simulation of complex materials

International Nuclear Information System (INIS)

Chaplot, S.L.

1997-01-01

In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

Mellin-Barnes representations of Feynman diagrams, linear systems of differential equations, and polynomial solutions

International Nuclear Information System (INIS)

Kalmykov, Mikhail Yu.; Kniehl, Bernd A.

2012-05-01

We argue that the Mellin-Barnes representations of Feynman diagrams can be used for obtaining linear systems of homogeneous differential equations for the original Feynman diagrams with arbitrary powers of propagators without recourse to the integration-by-parts technique. These systems of differential equation can be used (i) for the differential reductions to sets of basic functions and (ii) for counting the numbers of master-integrals.

Molecular dynamics for irradiation driven chemistry

DEFF Research Database (Denmark)

Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

2016-01-01

A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes...... that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package...... involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields...

Picard-Fuchs equations of dimensionally regulated Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Zayadeh, Raphael

2013-12-15

This thesis is devoted to studying differential equations of Feynman integrals. A Feynman integral depends on a dimension D. For integer values of D it can be written as a projective integral, which is called the Feynman parameter prescription. A major complication arises from the fact that for some values of D the integral can diverge. This problem is solved within dimensional regularization by continuing the integral as a meromorphic function on the complex plane and replacing the ill-defined quantity by a Laurent series in a dimensional regularization parameter. All terms in such a Laurent expansion are periods in the sense of Kontsevich and Zagier. We describe a new method to compute differential equations of Feynman integrals. So far, the standard has been to use integration-by-parts (IBP) identities to obtain coupled systems of linear differential equations for the master integrals. Our method is based on the theory of Picard-Fuchs equations. In the case we are interested in, that of projective and quasiprojective families, a Picard-Fuchs equation can be computed by means of the Griffiths-Dwork reduction. We describe a method that is designed for fixed integer dimension. After a suitable integer shift of dimension we obtain a period of a family of hypersurfaces, hence a Picard-Fuchs equation. This equation is inhomogeneous because the domain of integration has a boundary and we only obtain a relative cycle. As a second step we shift back the dimension using Tarasov's generalized dimensional recurrence relations. Furthermore, we describe a method to directly compute the differential equation for general D without shifting the dimension. This is based on the Griffiths-Dwork reduction. The success of this method depends on the ability to solve large systems of linear equations. We give examples of two and three-loop graphs. Tarasov classifies two-loop two-point functions and we give differential equations for these. For us the most interesting example is

Picard-Fuchs equations of dimensionally regulated Feynman integrals

International Nuclear Information System (INIS)

Zayadeh, Raphael

2013-12-01

This thesis is devoted to studying differential equations of Feynman integrals. A Feynman integral depends on a dimension D. For integer values of D it can be written as a projective integral, which is called the Feynman parameter prescription. A major complication arises from the fact that for some values of D the integral can diverge. This problem is solved within dimensional regularization by continuing the integral as a meromorphic function on the complex plane and replacing the ill-defined quantity by a Laurent series in a dimensional regularization parameter. All terms in such a Laurent expansion are periods in the sense of Kontsevich and Zagier. We describe a new method to compute differential equations of Feynman integrals. So far, the standard has been to use integration-by-parts (IBP) identities to obtain coupled systems of linear differential equations for the master integrals. Our method is based on the theory of Picard-Fuchs equations. In the case we are interested in, that of projective and quasiprojective families, a Picard-Fuchs equation can be computed by means of the Griffiths-Dwork reduction. We describe a method that is designed for fixed integer dimension. After a suitable integer shift of dimension we obtain a period of a family of hypersurfaces, hence a Picard-Fuchs equation. This equation is inhomogeneous because the domain of integration has a boundary and we only obtain a relative cycle. As a second step we shift back the dimension using Tarasov's generalized dimensional recurrence relations. Furthermore, we describe a method to directly compute the differential equation for general D without shifting the dimension. This is based on the Griffiths-Dwork reduction. The success of this method depends on the ability to solve large systems of linear equations. We give examples of two and three-loop graphs. Tarasov classifies two-loop two-point functions and we give differential equations for these. For us the most interesting example is the two

The algebraic locus of Feynman integrals

OpenAIRE

Kol, Barak

2016-01-01

In the Symmetries of Feynman Integrals (SFI) approach, a diagram's parameter space is foliated by orbits of a Lie group associated with the diagram. SFI is related to the important methods of Integrations By Parts and of Differential Equations. It is shown that sometimes there exist a locus in parameter space where the set of SFI differential equations degenerates into an algebraic equation, thereby enabling a solution in terms of integrals associated with degenerations of the diagram. This i...

Maxwell–Lorentz Electrodynamics Revisited via the Lagrangian Formalism and Feynman Proper Time Paradigm

Directory of Open Access Journals (Sweden)

Nikolai N. Bogolubov

2015-04-01

Full Text Available We review new electrodynamics models of interacting charged point particles and related fundamental physical aspects, motivated by the classical A.M. Ampère magnetic and H. Lorentz force laws electromagnetic field expressions. Based on the Feynman proper time paradigm and a recently devised vacuum field theory approach to the Lagrangian and Hamiltonian, the formulations of alternative classical electrodynamics models are analyzed in detail and their Dirac type quantization is suggested. Problems closely related to the radiation reaction force and electron mass inertia are analyzed. The validity of the Abraham-Lorentz electromagnetic electron mass origin hypothesis is argued. The related electromagnetic Dirac–Fock–Podolsky problem and symplectic properties of the Maxwell and Yang–Mills type dynamical systems are analyzed. The crucial importance of the remaining reference systems, with respect to which the dynamics of charged point particles is framed, is explained and emphasized.

Substructured multibody molecular dynamics.

Energy Technology Data Exchange (ETDEWEB)

Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James; Woolf, Thomas B. (Johns Hopkins University, Baltimore, MD); Lehoucq, Richard B.; Crozier, Paul Stewart; Ismail, Ahmed E.; Mukherjee, Rudranarayan M. (Rensselaer Polytechnic Institute, Troy, NY); Draganescu, Andrei I.

2006-11-01

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

Remark on the solution of the Schroedinger equation for anharmonic oscillators via the Feynman path integral

International Nuclear Information System (INIS)

Rezende, J.

1983-01-01

We give a simple proof of Feynman's formula for the Green's function of the n-dimensional harmonic oscillator valid for every time t with Im t<=0. As a consequence the Schroedinger equation for the anharmonic oscillator is integrated and expressed by the Feynman path integral on Hilbert space. (orig.)

JaxoDraw: A graphical user interface for drawing Feynman diagrams

Science.gov (United States)

Binosi, D.; Theußl, L.

2004-08-01

JaxoDraw is a Feynman graph plotting tool written in Java. It has a complete graphical user interface that allows all actions to be carried out via mouse click-and-drag operations in a WYSIWYG fashion. Graphs may be exported to postscript/EPS format and can be saved in XML files to be used for later sessions. One of JaxoDraw's main features is the possibility to create ? code that may be used to generate graphics output, thus combining the powers of ? with those of a modern day drawing program. With JaxoDraw it becomes possible to draw even complicated Feynman diagrams with just a few mouse clicks, without the knowledge of any programming language. Program summaryTitle of program: JaxoDraw Catalogue identifier: ADUA Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUA Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Distribution format: tar gzip file Operating system: Any Java-enabled platform, tested on Linux, Windows ME, XP, Mac OS X Programming language used: Java License: GPL Nature of problem: Existing methods for drawing Feynman diagrams usually require some 'hard-coding' in one or the other programming or scripting language. It is not very convenient and often time consuming, to generate relatively simple diagrams. Method of solution: A program is provided that allows for the interactive drawing of Feynman diagrams with a graphical user interface. The program is easy to learn and use, produces high quality output in several formats and runs on any operating system where a Java Runtime Environment is available. Number of bytes in distributed program, including test data: 2 117 863 Number of lines in distributed program, including test data: 60 000 Restrictions: Certain operations (like internal latex compilation, Postscript preview) require the execution of external commands that might not work on untested operating systems. Typical running time: As an interactive program, the running time depends on the complexity

Differential reduction of generalized hypergeometric functions from Feynman diagrams. One-variable case

Energy Technology Data Exchange (ETDEWEB)

Bytev, Vladimir V.; Kalmykov, Mikhail Yu.; Kniehl, Bernd A. [Hamburg Univ. (Germany). II. Inst. fuer Theoretische Physik

2010-03-15

The differential-reduction algorithm, which allows one to express generalized hypergeometric functions with parameters of arbitrary values in terms of such functions with parameters whose values differ from the original ones by integers, is discussed in the context of evaluating Feynman diagrams. Where this is possible, we compare our results with those obtained using standard techniques. It is shown that the criterion of reducibility of multiloop Feynman integrals can be reformulated in terms of the criterion of reducibility of hypergeometric functions. The relation between the numbers of master integrals obtained by differential reduction and integration by parts is discussed. (orig.)

Summing over Feynman histories by functional contour integration

International Nuclear Information System (INIS)

Garrison, J.C.; Wright, E.M.

1986-01-01

The authors show how complex paths can be consistently introduced into sums for Feynman histories by using the notion of functional contour integration. For a kappa-dimensional system specified by a potential with suitable analyticity properties, each coordinate axis is replaced by a copy of the complex plane, and at each instant of time a contour is chosen in each plane. This map from the time axis into the set of complex contours defines a functional contour. The family of contours labelled by time generates a (kappa+1)-dimensional submanifold of the (2kappa+1)-dimensional space defined by the cartesian product of the time axis and the coordinate planes. The complex Feynman paths lie on this submanifold. An application of this idea to systems described by absorptive potentials yields a simple derivation of the correct WKB result in terms of a complex path that extremalises the action. The method can also be applied to spherically symmetric potentials by using a partial wave expansion and restricting the contours appropriately. (author)

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics.

Science.gov (United States)

Armen, Roger S; Chen, Jianhan; Brooks, Charles L

2009-10-13

Incorporating receptor flexibility into molecular docking should improve results for flexible proteins. However, the incorporation of explicit all-atom flexibility with molecular dynamics for the entire protein chain may also introduce significant error and "noise" that could decrease docking accuracy and deteriorate the ability of a scoring function to rank native-like poses. We address this apparent paradox by comparing the success of several flexible receptor models in cross-docking and multiple receptor ensemble docking for p38α mitogen-activated protein (MAP) kinase. Explicit all-atom receptor flexibility has been incorporated into a CHARMM-based molecular docking method (CDOCKER) using both molecular dynamics (MD) and torsion angle molecular dynamics (TAMD) for the refinement of predicted protein-ligand binding geometries. These flexible receptor models have been evaluated, and the accuracy and efficiency of TAMD sampling is directly compared to MD sampling. Several flexible receptor models are compared, encompassing flexible side chains, flexible loops, multiple flexible backbone segments, and treatment of the entire chain as flexible. We find that although including side chain and some backbone flexibility is required for improved docking accuracy as expected, docking accuracy also diminishes as additional and unnecessary receptor flexibility is included into the conformational search space. Ensemble docking results demonstrate that including protein flexibility leads to to improved agreement with binding data for 227 active compounds. This comparison also demonstrates that a flexible receptor model enriches high affinity compound identification without significantly increasing the number of false positives from low affinity compounds.

Electromagnetic form factors at large momenta from lattice QCD

International Nuclear Information System (INIS)

Chambers, Alexander J.; Dragos, J.; Michigan State Univ., East Lansing, MI; Horsley, R.

2017-01-01

Accessing hadronic form factors at large momentum transfers has traditionally presented a challenge for lattice QCD simulations. Here we demonstrate how a novel implementation of the Feynman-Hellmann method can be employed to calculate hadronic form factors in lattice QCD at momenta much higher than previously accessible. Our simulations are performed on a single set of gauge configurations with three flavours of degenerate mass quarks corresponding to m_π∼470 MeV. We are able to determine the electromagnetic form factors of the pion and nucleon up to approximately 6 GeV"2, with results for G_E/G_M in the proton agreeing well with experimental results.

Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-01

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-06

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

Feynman path integral related to stochastic schroedinger equation

International Nuclear Information System (INIS)

Belavkin, V.P.; Smolyanov, O.G.

1998-01-01

The derivation of the Schroedinger equation describing the continuous measurement process is presented. The representation of the solution of the stochastic Schroedinger equation for continuous measurements is obtained by means of the Feynman path integral. The connection with the heuristic approach to the description of continuous measurements is considered. The connection with the Senon paradox is established [ru

Polymer friction Molecular Dynamics

DEFF Research Database (Denmark)

Sivebæk, Ion Marius; Samoilov, Vladimir N.; Persson, Bo N. J.

We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively...... independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to the squeezing pressure and finite at zero load, indicating an adhesional contribution to the friction force....

The power counting theorem for Feynman integrals with massless propagators

International Nuclear Information System (INIS)

Lowenstein, J.H.

2000-01-01

Dyson's power counting theorem is extended to the case where some of the mass parameters vanish. Weinberg's ultraviolet convergence conditions are supplemented by infrared convergence conditions which combined are sufficient for the convergence of Feynman integrals. (orig.)

Feynman and physics. Life and research of an exceptional man

International Nuclear Information System (INIS)

Resag, Joerg

2018-01-01

The life of Feynman is described together with his work on path integrals, quantum electrodynmaics, helium at low temperatures, the weak interaction, the quark model, and computer-calculation methods, and his contribution to the Manhattan project. (HSI)

Reactivity determination in accelerator driven nuclear reactors by statistics from neutron detectors (Feynman-Alpha Method)

International Nuclear Information System (INIS)

Ceder, M.

2002-03-01

The Feynman-alpha method is used in traditional nuclear reactors to determine the subcritical reactivity of a system. The method is based on the measurement of the mean number and the variance of detector counts for different measurement times. The measurement is performed while a steady-state neutron flux is maintained in the reactor by an external neutron source, as a rule a radioactive source. From a plot of the variance-to-mean ratio as a function of measurement time ('gate length'), the reactivity can be determined by fitting the measured curve to the analytical solution. A new situation arises in the planned accelerator driven systems (ADS). An ADS will be run in a subcritical mode, and the steady flux will be maintained by an accelerator based source. Such a source has statistical properties that are different from those of a steady radioactive source. As one example, in a currently running European Community project for ADS research, the MUSE project, the source will be a periodically pulsed neutron generator. The theory of Feynman-alpha method needs to be extended to such nonstationary sources. There are two ways of performing and evaluating such pulsed source experiments. One is to synchronise the detector time gate start with the beginning of an incoming pulse. The Feynman-alpha method has been elaborated for such a case recently. The other method can be called stochastic pulsing. It means that there is no synchronisation between the detector time gate start and the source pulsing, i.e. the start of each measurement is chosen at a random time. The analytical solution to the Feynman-alpha formula from this latter method is the subject of this report. We have obtained an analytical Feynman-alpha formula for the case of stochastic pulsing by two different methods. One is completely based on the use of the symbolic algebra code Mathematica, whereas the other is based on complex function techniques. Closed form solutions could be obtained by both methods

Reactivity determination in accelerator driven nuclear reactors by statistics from neutron detectors (Feynman-Alpha Method)

Energy Technology Data Exchange (ETDEWEB)

Ceder, M

2002-03-01

The Feynman-alpha method is used in traditional nuclear reactors to determine the subcritical reactivity of a system. The method is based on the measurement of the mean number and the variance of detector counts for different measurement times. The measurement is performed while a steady-state neutron flux is maintained in the reactor by an external neutron source, as a rule a radioactive source. From a plot of the variance-to-mean ratio as a function of measurement time ('gate length'), the reactivity can be determined by fitting the measured curve to the analytical solution. A new situation arises in the planned accelerator driven systems (ADS). An ADS will be run in a subcritical mode, and the steady flux will be maintained by an accelerator based source. Such a source has statistical properties that are different from those of a steady radioactive source. As one example, in a currently running European Community project for ADS research, the MUSE project, the source will be a periodically pulsed neutron generator. The theory of Feynman-alpha method needs to be extended to such nonstationary sources. There are two ways of performing and evaluating such pulsed source experiments. One is to synchronise the detector time gate start with the beginning of an incoming pulse. The Feynman-alpha method has been elaborated for such a case recently. The other method can be called stochastic pulsing. It means that there is no synchronisation between the detector time gate start and the source pulsing, i.e. the start of each measurement is chosen at a random time. The analytical solution to the Feynman-alpha formula from this latter method is the subject of this report. We have obtained an analytical Feynman-alpha formula for the case of stochastic pulsing by two different methods. One is completely based on the use of the symbolic algebra code Mathematica, whereas the other is based on complex function techniques. Closed form solutions could be obtained by both methods

Quantum cosmology based on discrete Feynman paths

International Nuclear Information System (INIS)

Chew, Geoffrey F.

2002-01-01

Although the rules for interpreting local quantum theory imply discretization of process, Lorentz covariance is usually regarded as precluding time quantization. Nevertheless a time-discretized quantum representation of redshifting spatially-homogeneous universe may be based on discrete-step Feynman paths carrying causal Lorentz-invariant action--paths that not only propagate the wave function but provide a phenomenologically-promising elementary-particle Hilbert-space basis. In a model under development, local path steps are at Planck scale while, at a much larger ''wave-function scale'', global steps separate successive wave-functions. Wave-function spacetime is but a tiny fraction of path spacetime. Electromagnetic and gravitational actions are ''at a distance'' in Wheeler-Feynman sense while strong (color) and weak (isospin) actions, as well as action of particle motion, are ''local'' in a sense paralleling the action of local field theory. ''Nonmaterial'' path segments and ''trivial events'' collaborate to define energy and gravity. Photons coupled to conserved electric charge enjoy privileged model status among elementary fermions and vector bosons. Although real path parameters provide no immediate meaning for ''measurement'', the phase of the complex wave function allows significance for ''information'' accumulated through ''gentle'' electromagnetic events involving charged matter and ''soft'' photons. Through its soft-photon content the wave function is an ''information reservoir''

Derivation and analysis of the Feynman-alpha formula for deterministically pulsed sources

International Nuclear Information System (INIS)

Wright, J.; Pazsit, I.

2004-03-01

The purpose or this report is to give a detailed description of the calculation of the Feynman-alpha formula with deterministically pulsed sources. In contrast to previous calculations, Laplace transform and complex function methods are used to arrive at a compact solution in form of a Fourier series-like expansion. The advantage of this method is that it is capable to treat various pulse shapes. In particular, in addition to square- and Dirac delta pulses, a more realistic Gauss-shaped pulse is also considered here. The final solution of the modified variance-to-mean, that is the Feynman Y(t) function, can be quantitatively evaluated fast and with little computational effort. The analytical solutions obtained are then analysed quantitatively. The behaviour of the number or neutrons in the system is investigated in detail, together with the transient that follows the switching on of the source. An analysis of the behaviour of the Feynman Y(t) function was made with respect to the pulse width and repetition frequency. Lastly, the possibility of using me formulae for the extraction of the parameter alpha from a simulated measurement is also investigated

Destructive interferences results in bosons anti bunching: refining Feynman's argument

Science.gov (United States)

Marchewka, Avi; Granot, Er'el

2014-09-01

The effect of boson bunching is frequently mentioned and discussed in the literature. This effect is the manifestation of bosons tendency to "travel" in clusters. One of the core arguments for boson bunching was formulated by Feynman in his well-known lecture series and has been frequently used ever since. By comparing the scattering probabilities of two bosons and of two distinguishable particles, he concluded: "We have the result that it is twice as likely to find two identical Bose particles scattered into the same state as you would calculate assuming the particles were different" [R.P. Feynman, R.B. Leighton, M. Sands, The Feynman Lectures on Physics: Quantum mechanics (Addison-Wesley, 1965)]. This argument was rooted in the scientific community (see for example [C. Cohen-Tannoudji, B. Diu, F. Laloë, Quantum Mechanics (John Wiley & Sons, Paris, 1977); W. Pauli, Exclusion Principle and Quantum Mechanics, Nobel Lecture (1946)]), however, while this sentence is completely valid, as is proved in [C. Cohen-Tannoudji, B. Diu, F. Laloë, Quantum Mechanics (John Wiley & Sons, Paris, 1977)], it is not a synonym of bunching. In fact, as it is shown in this paper, wherever one of the wavefunctions has a zero, bosons can anti-bunch and fermions can bunch. It should be stressed that zeros in the wavefunctions are ubiquitous in Quantum Mechanics and therefore the effect should be common. Several scenarios are suggested to witness the effect.

The power counting theorem for Feynman integrals with massless propagators

International Nuclear Information System (INIS)

Lowenstein, J.H.

1975-01-01

Dyson's power counting theorem is extended to the case where some of the mass parameters vanish. Weinberg's ultraviolet convergence conditions are supplemented by infrared convergence conditions which combined are sufficient for the convergence of Feynman integrals. (orig.) [de

FF. A package to evaluate one-loop Feynman diagrams

International Nuclear Information System (INIS)

Oldenborgh, G.J. van

1990-09-01

A short description and a user's guide of the FF package are given. This package contains routines to evaluate numerically the scalar one-loop integrals occurring in the evaluation in one-loop Feynman diagrams. The algorithms chosen are numerically stable over most parameter space. (author). 5 refs.; 1 tab

Advanced computer algebra algorithms for the expansion of Feynman integrals

International Nuclear Information System (INIS)

Ablinger, Jakob; Round, Mark; Schneider, Carsten

2012-10-01

Two-point Feynman parameter integrals, with at most one mass and containing local operator insertions in 4+ε-dimensional Minkowski space, can be transformed to multi-integrals or multi-sums over hyperexponential and/or hypergeometric functions depending on a discrete parameter n. Given such a specific representation, we utilize an enhanced version of the multivariate Almkvist-Zeilberger algorithm (for multi-integrals) and a common summation framework of the holonomic and difference field approach (for multi-sums) to calculate recurrence relations in n. Finally, solving the recurrence we can decide efficiently if the first coefficients of the Laurent series expansion of a given Feynman integral can be expressed in terms of indefinite nested sums and products; if yes, the all n solution is returned in compact representations, i.e., no algebraic relations exist among the occurring sums and products.

Advanced computer algebra algorithms for the expansion of Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Ablinger, Jakob; Round, Mark; Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation; Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

2012-10-15

Two-point Feynman parameter integrals, with at most one mass and containing local operator insertions in 4+{epsilon}-dimensional Minkowski space, can be transformed to multi-integrals or multi-sums over hyperexponential and/or hypergeometric functions depending on a discrete parameter n. Given such a specific representation, we utilize an enhanced version of the multivariate Almkvist-Zeilberger algorithm (for multi-integrals) and a common summation framework of the holonomic and difference field approach (for multi-sums) to calculate recurrence relations in n. Finally, solving the recurrence we can decide efficiently if the first coefficients of the Laurent series expansion of a given Feynman integral can be expressed in terms of indefinite nested sums and products; if yes, the all n solution is returned in compact representations, i.e., no algebraic relations exist among the occurring sums and products.

Next generation extended Lagrangian first principles molecular dynamics.

Science.gov (United States)

Niklasson, Anders M N

2017-08-07

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

Solving differential equations for Feynman integrals by expansions near singular points

Science.gov (United States)

Lee, Roman N.; Smirnov, Alexander V.; Smirnov, Vladimir A.

2018-03-01

We describe a strategy to solve differential equations for Feynman integrals by powers series expansions near singular points and to obtain high precision results for the corresponding master integrals. We consider Feynman integrals with two scales, i.e. non-trivially depending on one variable. The corresponding algorithm is oriented at situations where canonical form of the differential equations is impossible. We provide a computer code constructed with the help of our algorithm for a simple example of four-loop generalized sunset integrals with three equal non-zero masses and two zero masses. Our code gives values of the master integrals at any given point on the real axis with a required accuracy and a given order of expansion in the regularization parameter ɛ.

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

Directory of Open Access Journals (Sweden)

Lin Lin

2013-12-01

Full Text Available We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory.

A Molecular Dynamics Study of Lunasin | Singh | South African ...

African Journals Online (AJOL)

A Molecular Dynamics Study of Lunasin. ... profile of lunasin,using classical molecular dynamics (MD) simulations at the time scale of 300 ns. ... Keywords: Lunasin, molecular dynamics, amber, CLASICO, α-helix, β-turn, PTRAJ, RGD, RMSD ...

Relativistic generalization and extension to the non-Abelian gauge theory of Feynman's proof of the Maxwell equations

International Nuclear Information System (INIS)

Tanimura, Shogo

1992-01-01

R. P. Feynman showed F. J. Dyson a proof of the Lorentz force law and the homogeneous Maxwell equations, which he obtained starting from Newton's law of motion and the commutation relations between position and velocity for a single nonrelativistic particle. The author formulate both a special relativistic and a general relativistic version of Feynman's derivation. Especially in the general relativistic version they prove that the only possible fields that can consistently act on a quantum mechanical particle are scalar, gauge, and gravitational fields. They also extend Feynman's scheme to the case of non-Abelian gauge theory in the special relativistic context. 8 refs

Variational methods in molecular modeling

CERN Document Server

2017-01-01

This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical unders...

Some remarks on non-planar Feynman diagrams

International Nuclear Information System (INIS)

Bielas, Krzysztof; Dubovyk, Ievgen; Gluza, Janusz

2013-12-01

Two criteria for planarity of a Feynman diagram upon its propagators (momentum ows) are presented. Instructive Mathematica programs that solve the problem and examples are provided. A simple geometric argument is used to show that while one can planarize non-planar graphs by embedding them on higher-genus surfaces (in the example it is a torus), there is still a problem with defining appropriate dual variables since the corresponding faces of the graph are absorbed by torus generators.

Some remarks on non-planar Feynman diagrams

Energy Technology Data Exchange (ETDEWEB)

Bielas, Krzysztof; Dubovyk, Ievgen; Gluza, Janusz [Silesia Univ., Katowice (Poland). Inst. of Physics; Riemann, Tord [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

2013-12-15

Two criteria for planarity of a Feynman diagram upon its propagators (momentum ows) are presented. Instructive Mathematica programs that solve the problem and examples are provided. A simple geometric argument is used to show that while one can planarize non-planar graphs by embedding them on higher-genus surfaces (in the example it is a torus), there is still a problem with defining appropriate dual variables since the corresponding faces of the graph are absorbed by torus generators.

Huygens-Feynman-Fresnel principle as the basis of applied optics.

Science.gov (United States)

Gitin, Andrey V

2013-11-01

The main relationships of wave optics are derived from a combination of the Huygens-Fresnel principle and the Feynman integral over all paths. The stationary-phase approximation of the wave relations gives the correspondent relations from the point of view of geometrical optics.

Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

Energy Technology Data Exchange (ETDEWEB)

Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

2014-10-15

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

Science.gov (United States)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Thermally driven molecular linear motors - A molecular dynamics study

DEFF Research Database (Denmark)

Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard Lawrence

2009-01-01

We conduct molecular dynamics simulations of a molecular linear motor consisting of coaxial carbon nanotubes with a long outer carbon nanotube confining and guiding the motion of an inner short, capsule-like nanotube. The simulations indicate that the motion of the capsule can be controlled by th...

Feynman's path integrals and Bohm's particle paths

International Nuclear Information System (INIS)

Tumulka, Roderich

2005-01-01

Both Bohmian mechanics, a version of quantum mechanics with trajectories, and Feynman's path integral formalism have something to do with particle paths in space and time. The question thus arises how the two ideas relate to each other. In short, the answer is, path integrals provide a re-formulation of Schroedinger's equation, which is half of the defining equations of Bohmian mechanics. I try to give a clear and concise description of the various aspects of the situation. (letters and comments)

Richard Feynman a life in science

CERN Document Server

Gribbin, John

1998-01-01

This text is a portrayal of one of the greatest scientists of the late 20th-century, which also provides a picture of the significant physics of the period. It combines personal anecdotes, writings and recollections with narrative. Richard Feynman's career included: war-time work on the atomic bomb at Los Alamos; a theory of quantum mechanics for which he won the Nobel prize; and major contributions to the sciences of gravity, nuclear physics and particle theory. In 1986, he was able to show that the Challenger disaster was due to the effect of cold on the booster rocket rubber sealings.

A practical criterion of irreducibility of multi-loop Feynman integrals

International Nuclear Information System (INIS)

Baikov, P.A.

2006-01-01

A practical criterion for the irreducibility (with respect to integration by part identities) of a particular Feynman integral to a given set of integrals is presented. The irreducibility is shown to be related to the existence of stable (with zero gradient) points of a specially constructed polynomial

Academic Training Lecture | Beyond Feynman Diagrams (1/3) | 24 April

CERN Multimedia

2013-01-01

by Prof. Lance Dixon (SLAC National Accelerator Laboratory (US)). Wednesday 24 April 2013, from 11 a.m. to 12 p.m. at CERN (222-R-001 - Filtration Plant) Description: The search for new physics at the LHC, and accurate measurements of Standard Model processes, all benefit from precise theoretical predictions of collider event rates, which in turn rely on higher order computations in QCD, the theory of the strong interactions. Key ingredients for such computations are scattering amplitudes, the quantum-mechanical transition amplitudes between the incoming quarks and gluons and the outgoing produced particles. To go beyond leading order, we need both classical tree amplitudes and quantum loop amplitudes. For decades the central theoretical tool for computing scattering amplitudes has been the Feynman diagram. However, Feynman diagrams are just too slow, even on fast computers, to be able to go beyond the leading order in QCD, for complicated events with many jets of hadrons in the final state. Such events ...

Introduction to Molecular Dynamics and Accelerated Molecular Dynamics

International Nuclear Information System (INIS)

Perez, Danny

2012-01-01

We first introduce classical molecular dynamics (MD) simulations. We discuss their main constituents - the interatomic potentials, the boundary conditions, and the integrators - and the discuss the various ensembles that can be sampled. We discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales. We then move on to discuss accelerated MD (AMD) methods, techniques that were designed to circumvent the timescale limitations of MD for rare event systems. The different methods are introduced and examples of use given.

You err, Einstein.. Newton, Einstein, Heisenberg, and Feynman discuss quantum physics

International Nuclear Information System (INIS)

Fritzsch, Harald

2008-01-01

Harald Fritzsch and his star physicists Einstein, Heisenberg, and Feynman explain the central concept of nowadays physics, quantum mechanics, without it nothing goes in modern world. And the great Isaac newton puts the questions, which all would put

Hyperon sigma terms for 2+1 quark flavours

Energy Technology Data Exchange (ETDEWEB)

Horsley, R.; Winter, F.; Zanotti, J.M. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Nakamura, Y. [RIKEN Advanded Institute for Computational Science, Kobe, Hyogo (Japan); Perlt, H.; Schiller, A. [Leipzig Univ. (Germany). Inst. fuer Theoretische Physik; Pleiter, D. [Juelich Research Centre (Germany); Regensburg Univ. (Germany). Institut fuer Theoretische Physik; Rakow, P.E.L. [Liverpool Univ. (United Kingdom). Theoretical Physics Division; Schierholz, G. [Regensburg Univ. (Germany). Institut fuer Theoretische Physik; Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Stueben, H. [Konrad-Zuse-Zentrum fuer Informationstechnik Berlin (ZIB) (Germany)

2011-10-15

QCD lattice simulations determine hadron masses as functions of the quark masses. From the gradients of these masses and using the Feynman- Hellmann theorem the hadron sigma terms can then be determined. We use here a novel approach of keeping the singlet quark mass constant in our simulations which upon using an SU(3) flavour symmetry breaking expansion gives highly constrained (i.e. few parameter) fits for hadron masses in a multiplet. This is a highly advantageous procedure for determining the hadron mass gradient as it avoids the use of delicate chiral perturbation theory. We illustrate the procedure here by estimating the light and strange sigma terms for the baryon octet. (orig.)

Electromagnetic form factors at large momenta from lattice QCD

Science.gov (United States)

Chambers, A. J.; Dragos, J.; Horsley, R.; Nakamura, Y.; Perlt, H.; Pleiter, D.; Rakow, P. E. L.; Schierholz, G.; Schiller, A.; Somfleth, K.; Stüben, H.; Young, R. D.; Zanotti, J. M.; Qcdsf/Ukqcd/Cssm Collaborations

2017-12-01

Accessing hadronic form factors at large momentum transfers has traditionally presented a challenge for lattice QCD simulations. Here, we demonstrate how a novel implementation of the Feynman-Hellmann method can be employed to calculate hadronic form factors in lattice QCD at momenta much higher than previously accessible. Our simulations are performed on a single set of gauge configurations with three flavors of degenerate mass quarks corresponding to mπ≈470 MeV . We are able to determine the electromagnetic form factors of the pion and nucleon up to approximately 6 GeV2 , with results for the ratio of the electric and magnetic form factors of the proton at our simulated quark mass agreeing well with experimental results.

Convergence theorems for renormalized Feynman integrals with zero-mass propagators

International Nuclear Information System (INIS)

Lowenstein, J.H.

1976-01-01

A general momentum-space subtraction procedure is proposed for the removal of both ultraviolet and infrared divergences of Feynman integrals. Convergence theorems are proved which allow one to define time-ordered Green functions, as tempered distributions for a wide class of theories with zero-mass propagators. (orig.) [de

Automatic calculation of Feynman amplitude - GRACE/CHANEL

International Nuclear Information System (INIS)

Kurihara, Yoshimasa

1992-01-01

To investigate feasibility of physics at TeV energy region, cross sections from Feynman amplitudes have to be calculated for processes with multi-particle final state. Event generation and detector simulation must also be carried out to determine a detector design and a requirement of necessary luminosity. The JLC (Japan Linear Collider) working group has developed useful software and hardware tools for above purposes. An overview of the tools developed for the physics study at the JLC is given in this report. (author) 7 refs.; 2 figs

Feynman rules of quantum chromodynamics inside a hadron

International Nuclear Information System (INIS)

Lee, T.D.

1979-01-01

We start from quantum chromodynamics in a finite volume of linear size L and examine its color-dielectric constant kappa/sub L/, especially the limit kappa/sub infinity/ as L → infinity. By choosing as our standard kappa/sub L/ = 1 when L = some hadron size R, we conclude that kappa/sub infinity/ must be -2 α where α is the fine-structure constant of QCD inside the hadron. A permanent quark confinement corresponds to the limit kappa/sub infinity/ = 0. The hadrons are viewed as small domain structures (with color-dielectric constant = 1) immersed in a perfect, or nearly perfect, color-dia-electric medium, which is the vacuum. The Feynman rules of QCD inside the hadron are derived; they are found to depend on the color-dielectric constant kappa/sub infinity/ of the vacuum that lies outside. We show that, when kappa/sub infinity/ → 0, the mass of any color-nonsinglet state becomes infinity, but for color-singlet states their masses and scattering amplitudes remain finite. These new Feynman rules also depend on the hadron size R. Only at high energy and large four-momentum transfer can such R dependence be neglected and, for color-singlet states, these new rules be reduced to the usual ones

Current-driven dynamics in molecular-scale devices

International Nuclear Information System (INIS)

Seideman, Tamar

2003-01-01

We review recent theoretical work on current-triggered processes in molecular-scale devices - a field at the interface between solid state physics and chemical dynamics with potential applications in diverse areas, including artificial molecular machines, unimolecular transport, surface nanochemistry and nanolithography. The qualitative physics underlying current-triggered dynamics is first discussed and placed in context with several well-studied phenomena with which it shares aspects. A theory for modelling these dynamics is next formulated within a time-dependent scattering approach. Our end result provides useful insight into the system properties that determine the reaction outcome as well as a computationally convenient framework for numerical realization. The theory is applied to study single-molecule surface reactions induced by a scanning tunnelling microscope and current-triggered dynamics in single-molecule transistors. We close with a discussion of several potential applications of current-induced dynamics in molecular devices and several opportunities for future research. (topical review)

Molecular Dynamics Studies of Nanofluidic Devices

DEFF Research Database (Denmark)

Zambrano Rodriguez, Harvey Alexander

of such devices. Computational nanofluidics complements experimental studies by providing detailed spatial and temporal information of the nanosystem. In this thesis, we conduct molecular dynamics simulations to study basic nanoscale devices. We focus our studies on the understanding of transport mechanism...... to drive fluids and solids at the nanoscale. Specifically, we present the results of three different research projects. Throughout the first part of this thesis, we include a comprenhensive introduction to computational nanofluidics and to molecular simulations, and describe the molecular dynamics...... in opposite direction to the imposed thermal gradient also we measure higher velocities as higher thermal gradients are imposed. Secondly, we present an atomistic analysis of a molecular linear motor fabricated of coaxial carbon nanotubes and powered by thermal gradients. The MD simulation results indicate...

A guide to Feynman diagrams in the many-body problem

CERN Document Server

Mattuck, Richard D

1976-01-01

Until this book, most treatments of this topic were inaccessible to nonspecialists. A superb introduction to important areas of modern physics, it covers Feynman diagrams, quasi particles, Fermi systems at finite temperature, superconductivity, vacuum amplitude, Dyson's equation, ladder approximation, and much more. ""A great delight to read."" - Physics Today. 1974 edition.

A power counting theorem for Feynman integrals on the lattice

International Nuclear Information System (INIS)

Reisz, T.

1988-01-01

A convergence theorem is proved, which states sufficient conditions for the existence of the continuum limit for a wide class of Feynman integrals on a space-time lattice. A new kind of a UV-divergence degree is introduced, which allows the formulation of the theorem in terms of power counting conditions. (orig.)

Theoretical Concepts in Molecular Photodissociation Dynamics

DEFF Research Database (Denmark)

Henriksen, Niels Engholm

1995-01-01

This chapter contains sections titled: Introduction Quantum Dynamics of Molecular Photofragmentation The Total Reaction Probability Final Product Distributions Time-Independent Approach, Stationary Scattering States Gaussian Wave Packet Dynamics Wigner Phase Space Representation The Diatomic...

First principles molecular dynamics without self-consistent field optimization

International Nuclear Information System (INIS)

Souvatzis, Petros; Niklasson, Anders M. N.

2014-01-01

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations

Molecular dynamics and diffusion a compilation

CERN Document Server

Fisher, David

2013-01-01

The molecular dynamics technique was developed in the 1960s as the outgrowth of attempts to model complicated systems by using either a) direct physical simulation or (following the great success of Monte Carlo methods) by b) using computer techniques. Computer simulation soon won out over clumsy physical simulation, and the ever-increasing speed and sophistication of computers has naturally made molecular dynamics simulation into a more and more successful technique. One of its most popular applications is the study of diffusion, and some experts now even claim that molecular dynamics simulation is, in the case of situations involving well-characterised elements and structures, more accurate than experimental measurement. The present double volume includes a compilation (over 600 items) of predicted solid-state diffusion data, for all of the major materials groups, dating back nearly four decades. The double volume also includes some original papers: "Determination of the Activation Energy for Formation and ...

Extended Lagrangian Excited State Molecular Dynamics.

Science.gov (United States)

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

The accuracy of molecular bond lengths computed by multireference electronic structure methods

International Nuclear Information System (INIS)

Shepard, Ron; Kedziora, Gary S.; Lischka, Hans; Shavitt, Isaiah; Mueller, Thomas; Szalay, Peter G.; Kallay, Mihaly; Seth, Michael

2008-01-01

functions for which the Hellmann-Feynman theorem can be exploited

The accuracy of molecular bond lengths computed by multireference electronic structure methods

Energy Technology Data Exchange (ETDEWEB)

Shepard, Ron [Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (United States)], E-mail: shepard@tcg.anl.gov; Kedziora, Gary S. [High Performance Technologies Inc., 2435 5th Street, WPAFB, OH 45433 (United States); Lischka, Hans [Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna (Austria); Shavitt, Isaiah [Department of Chemistry, University of Illinois, 600 S. Mathews Avenue, Urbana, IL 61801 (United States); Mueller, Thomas [Juelich Supercomputer Centre, Research Centre Juelich, D-52425 Juelich (Germany); Szalay, Peter G. [Laboratory for Theoretical Chemistry, Institute of Chemistry, Eoetvoes Lorand University, P.O. Box 32, H-1518 Budapest (Hungary); Kallay, Mihaly [Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest (Hungary); Seth, Michael [Department of Chemistry, University of Calgary, 2500 University Drive, N.W., Calgary, Alberta, T2N 1N4 (Canada)

2008-06-16

advantage of using variational wave functions for which the Hellmann-Feynman theorem can be exploited.

Advances in molecular vibrations and collision dynamics molecular clusters

CERN Document Server

Bacic, Zatko

1998-01-01

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

Feynman's Operational Calculi: Spectral Theory for Noncommuting Self-adjoint Operators

International Nuclear Information System (INIS)

Jefferies, Brian; Johnson, Gerald W.; Nielsen, Lance

2007-01-01

The spectral theorem for commuting self-adjoint operators along with the associated functional (or operational) calculus is among the most useful and beautiful results of analysis. It is well known that forming a functional calculus for noncommuting self-adjoint operators is far more problematic. The central result of this paper establishes a rich functional calculus for any finite number of noncommuting (i.e. not necessarily commuting) bounded, self-adjoint operators A 1 ,..., A n and associated continuous Borel probability measures μ 1 , ?, μ n on [0,1]. Fix A 1 ,..., A n . Then each choice of an n-tuple (μ 1 ,...,μ n ) of measures determines one of Feynman's operational calculi acting on a certain Banach algebra of analytic functions even when A 1 , ..., A n are just bounded linear operators on a Banach space. The Hilbert space setting along with self-adjointness allows us to extend the operational calculi well beyond the analytic functions. Using results and ideas drawn largely from the proof of our main theorem, we also establish a family of Trotter product type formulas suitable for Feynman's operational calculi

Hydrogen Bond Dynamics in Aqueous Solutions: Ab initio Molecular ...

Indian Academy of Sciences (India)

Rate equation for the decay of CHB(t) · Definition of Hydrogen Bonds · Results of Molecular Dynamics · Dynamics of anion-water and water-water hydrogen bonds · Structural relaxation of anion-water & water-water H-bonds · Ab initio Molecular Dynamics : · Slide 14 · Dynamics of hydrogen bonds : CPMD results · Slide 16.

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

Czech Academy of Sciences Publication Activity Database

Zobač, Vladimír; Lewis, J.P.; Jelínek, Pavel

2016-01-01

Roč. 27, č. 28 (2016), 1-8, č. článku 285202. ISSN 0957-4484 R&D Projects: GA ČR(CZ) GA14-02079S Institutional support: RVO:68378271 Keywords : non-adiabatic molecular dynamics * molecular junctions * molecular switches * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.440, year: 2016

The Feynman integrand as a white noise distribution beyond perturbation theory

International Nuclear Information System (INIS)

Grothaus, Martin; Vogel, Anna

2008-01-01

In this note the concepts of path integrals and techniques how to construct them are presented. Here we concentrate on a White Noise approach. Combining White Noise techniques with a generalized time-dependent Doss' formula Feynman integrands are constructed as white noise distributions beyond perturbation theory

Foundations for relativistic quantum theory. I. Feynman's operator calculus and the Dyson conjectures

International Nuclear Information System (INIS)

Gill, Tepper L.; Zachary, W.W.

2002-01-01

In this paper, we provide a representation theory for the Feynman operator calculus. This allows us to solve the general initial-value problem and construct the Dyson series. We show that the series is asymptotic, thus proving Dyson's second conjecture for quantum electrodynamics. In addition, we show that the expansion may be considered exact to any finite order by producing the remainder term. This implies that every nonperturbative solution has a perturbative expansion. Using a physical analysis of information from experiment versus that implied by our models, we reformulate our theory as a sum over paths. This allows us to relate our theory to Feynman's path integral, and to prove Dyson's first conjecture that the divergences are in part due to a violation of Heisenberg's uncertainly relations

Visualizing Energy on Target: Molecular Dynamics Simulations

Science.gov (United States)

2017-12-01

ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target

Teaching Electron--Positron--Photon Interactions with Hands-on Feynman Diagrams

Science.gov (United States)

Kontokostas, George; Kalkanis, George

2013-01-01

Feynman diagrams are introduced in many physics textbooks, such as those by Alonso and Finn and Serway, and their use in physics education has been discussed by various authors. They have an appealing simplicity and can give insight into events in the microworld. Yet students often do not understand their significance and often cannot combine the…

The semiclassical way to dynamics and spectroscopy

CERN Document Server

Heller, Eric

2018-01-01

Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-sp...

Nonadiabatic electron wavepacket dynamics behind molecular autoionization

Science.gov (United States)

Matsuoka, Takahide; Takatsuka, Kazuo

2018-01-01

A theoretical method for real-time dynamics of nonadiabatic reorganization of electronic configurations in molecules is developed, with dual aim that the intramolecular electron dynamics can be probed by means of direct and/or indirect photoionizations and that the physical origins behind photoionization signals attained in the time domain can be identified in terms of the language of time-dependent quantum chemistry. In doing so, we first formulate and implement a new computational scheme for nonadiabatic electron dynamics associated with molecular ionization, which well fits in the general theory of nonadiabatic electron dynamics. In this method, the total nonadiabatic electron wavepackets are propagated in time directly with complex natural orbitals without referring to Hartree-Fock molecular orbitals, and the amount of electron flux from a molecular region leading to ionization is evaluated in terms of the relevant complex natural orbitals. In the second half of this paper, we apply the method to electron dynamics in the elementary processes consisting of the Auger decay to demonstrate the methodological significance. An illustrative example is taken from an Auger decay starting from the 2a1 orbital hole-state of H2O+. The roles of nuclear momentum (kinetic) couplings in electronic-state mixing during the decay process are analyzed in terms of complex natural orbitals, which are schematically represented in the conventional language of molecular symmetry of the Hartree-Fock orbitals.

Ultrafast molecular dynamics illuminated with synchrotron radiation

International Nuclear Information System (INIS)

Bozek, John D.; Miron, Catalin

2015-01-01

Highlights: • Ultrafast molecular dynamics probed with synchrotron radiation. • Core-excitation as probe of ultrafast dynamics through core-hole lifetime. • Review of experimental and theoretical methods in ultrafast dynamics using core-level excitation. - Abstract: Synchrotron radiation is a powerful tool for studying molecular dynamics in small molecules in spite of the absence of natural matching between the X-ray pulse duration and the time scale of nuclear motion. Promoting core level electrons to unoccupied molecular orbitals simultaneously initiates two ultrafast processes, nuclear dynamics on the potential energy surfaces of the highly excited neutral intermediate state of the molecule on the one hand and an ultrafast electronic decay of the intermediate excited state to a cationic final state, characterized by a core hole lifetime. The similar time scales of these processes enable core excited pump-probe-type experiments to be performed with long duration X-ray pulses from a synchrotron source. Recent results obtained at the PLIEADES beamline concerning ultrafast dissociation of core excited states and molecular potential energy curve mapping facilitated by changes in the geometry of the short-lived intermediate core excited state are reviewed. High brightness X-ray beams combined with state-of-the art electron and ion-electron coincidence spectrometers and highly sophisticated theoretical methods are required to conduct these experiments and to achieve a full understanding of the experimental results.

Theory of Feynman-alpha technique with masking window for accelerator-driven systems

International Nuclear Information System (INIS)

Kitamura, Yasunori; Misawa, Tsuyoshi

2017-01-01

Highlights: • A theory of the modified Feynman-alpha technique for the ADS was developed. • The experimental conditions under which this technique works were discussed. • It is expected this technique is applied to the subcriticality monitor for the ADS. - Abstract: Recently, a modified Feynman-alpha technique for the subcritical system driven by periodically triggered neutron bursts was developed. One of the main features of this technique is utilization of a simple formula that is advantageous in evaluating the subcriticality. However, owing to the absence of the theory of this technique, this feature has not been fully investigated yet. In the present study, a theory of this technique is provided. Furthermore, the experimental conditions under which the simple formula works are discussed to apply this technique to the subcriticality monitor for the accelerator-driven system.

Rheology via nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Hoover, W.G.

1982-10-01

The equilibrium molecular dynamics formulated by Newton, Lagrange, and Hamilton has been modified in order to simulate rheologial molecular flows with fast computers. This modified Nonequilibrium Molecular Dynamics (NEMD) has been applied to fluid and solid deformations, under both homogeneous and shock conditions, as well as to the transport of heat. The irreversible heating associated with dissipation could be controlled by carrying out isothermal NEMD calculations. The new isothermal NEMD equations of motion are consistent with Gauss' 1829 Least-Constraint principle as well as certain microscopic equilibrium and nonequilibrium statistical formulations due to Gibbs and Boltzmann. Application of isothermal NEMD revealed high-frequency and high-strain-rate behavior for simple fluids which resembled the behavior of polymer solutions and melts at lower frequencies and strain rates. For solids NEMD produces plastic flows consistent with experimental observations at much lower strain rates. The new nonequilibrium methods also suggest novel formulations of thermodynamics in nonequilibrium systems and shed light on the failure of the Principle of Material Frame Indifference

First-principles molecular dynamics for metals

International Nuclear Information System (INIS)

Fernando, G.W.; Qian, G.; Weinert, M.; Davenport, J.W.

1989-01-01

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases

How Dynamic Visualization Technology Can Support Molecular Reasoning

Science.gov (United States)

Levy, Dalit

2013-01-01

This paper reports the results of a study aimed at exploring the advantages of dynamic visualization for the development of better understanding of molecular processes. We designed a technology-enhanced curriculum module in which high school chemistry students conduct virtual experiments with dynamic molecular visualizations of solid, liquid, and…

ALOHA: Automatic libraries of helicity amplitudes for Feynman diagram computations

Science.gov (United States)

de Aquino, Priscila; Link, William; Maltoni, Fabio; Mattelaer, Olivier; Stelzer, Tim

2012-10-01

We present an application that automatically writes the HELAS (HELicity Amplitude Subroutines) library corresponding to the Feynman rules of any quantum field theory Lagrangian. The code is written in Python and takes the Universal FeynRules Output (UFO) as an input. From this input it produces the complete set of routines, wave-functions and amplitudes, that are needed for the computation of Feynman diagrams at leading as well as at higher orders. The representation is language independent and currently it can output routines in Fortran, C++, and Python. A few sample applications implemented in the MADGRAPH 5 framework are presented. Program summary Program title: ALOHA Catalogue identifier: AEMS_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: http://www.opensource.org/licenses/UoI-NCSA.php No. of lines in distributed program, including test data, etc.: 6094320 No. of bytes in distributed program, including test data, etc.: 7479819 Distribution format: tar.gz Programming language: Python2.6 Computer: 32/64 bit Operating system: Linux/Mac/Windows RAM: 512 Mbytes Classification: 4.4, 11.6 Nature of problem: An effcient numerical evaluation of a squared matrix element can be done with the help of the helicity routines implemented in the HELAS library [1]. This static library contains a limited number of helicity functions and is therefore not always able to provide the needed routine in the presence of an arbitrary interaction. This program provides a way to automatically create the corresponding routines for any given model. Solution method: ALOHA takes the Feynman rules associated to the vertex obtained from the model information (in the UFO format [2]), and multiplies it by the different wavefunctions or propagators. As a result the analytical expression of the helicity routines is obtained. Subsequently, this expression is

Feynman's thesis: A new approach to quantum theory

International Nuclear Information System (INIS)

Das, Ashok

2007-01-01

It is not usual for someone to write a book on someone else's Ph.D. thesis, but then Feynman was not a usual physicist. He was without doubt one of the most original physicists of the twentieth century, who has strongly influenced the developments in quantum field theory through his many ingenious contributions. Path integral approach to quantum theories is one such contribution which pervades almost all areas of physics. What is astonishing is that he developed this idea as a graduate student for his Ph.D. thesis which has been printed, for the first time, in the present book along with two other related articles. The early developments in quantum theory, by Heisenberg and Schroedinger, were based on the Hamiltonian formulation, where one starts with the Hamiltonian description of a classical system and then promotes the classical observables to noncommuting quantum operators. However, Dirac had already stressed in an article in 1932 (this article is also reproduced in the present book) that the Lagrangian is more fundamental than the Hamiltonian, at least from the point of view of relativistic invariance and he wondered how the Lagrangian may enter into the quantum description. He had developed this idea through his 'transformation matrix' theory and had even hinted on how the action of the classical theory may enter such a description. However, although the brief paper by Dirac contained the basic essential ideas, it did not fully develop the idea of a Lagrangian description in detail in the functional language. Feynman, on the other hand, was interested in the electromagnetic interactions of the electron from a completely different point of view rooted in a theory involving action-at-a-distance. His theory (along with John Wheeler) did not have a Hamiltonian description and, in order to quantize such a theory, he needed an alternative formulation of quantum mechanics. When the article by Dirac was brought to his attention, he immediately realized what he was

Physical adsorption and molecular dynamics

International Nuclear Information System (INIS)

Cohan, N.V.

1981-01-01

Some aspects of noble gases adsorption (except He) on graphite substracts are reviewed. Experimental results from this adsorption are analyzed and compared with molecular dynamics calculations. (L.C.) [pt

On the classical Maxwell-Lorentz electrodynamics, the electron inertia problem, and the Feynman proper time paradigm

International Nuclear Information System (INIS)

Prykarpatsky, A.K.; Bogolubov, J.R.

2016-01-01

The classical Maxwell electromagnetic field and the Lorentz-type force equations are rederived in the framework of the Feynman proper time paradigm and the related vacuum field theory approach. The classical Ampere law origin is rederived, and its relationship with the Feynman proper time paradigm is discussed. The electron inertia problem is analyzed in detail within the Lagrangian and Hamiltonian formalisms and the related pressure-energy compensation principle of stochastic electrodynamics. The modified Abraham-Lorentz damping radiation force is derived and the electromagnetic electron mass origin is argued

Thomas-Fermi molecular dynamics

International Nuclear Information System (INIS)

Clerouin, J.; Pollock, E.L.; Zerah, G.

1992-01-01

A three-dimensional density-functional molecular-dynamics code is developed for the Thomas-Fermi density functional as a prototype for density functionals using only the density. Following Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)], the electronic density is treated as a dynamical variable. The electronic densities are verified against a multi-ion Thomas-Fermi algorithm due to Parker [Phys. Rev. A 38, 2205 (1988)]. As an initial application, the effect of electronic polarization in enhancing ionic diffusion in strongly coupled plasmas is demonstrated

Molecular dynamics for dense matter

International Nuclear Information System (INIS)

Maruyama, Toshiki; Chiba, Satoshi; Watanabe, Gentaro

2012-01-01

We review a molecular dynamics method for nucleon many-body systems called quantum molecular dynamics (QMD), and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to neutron star crusts, supernova cores, and heavy-ion collisions. A key advantage of QMD is that we can study dynamical processes of nucleon many-body systems without any assumptions about the nuclear structure. First, we focus on the inhomogeneous structures of low-density nuclear matter consisting not only of spherical nuclei but also of nuclear “pasta”, i.e., rod-like and slab-like nuclei. We show that pasta phases can appear in the ground and equilibrium states of nuclear matter without assuming nuclear shape. Next, we show our simulation of compression of nuclear matter which corresponds to the collapsing stage of supernovae. With the increase in density, a crystalline solid of spherical nuclei changes to a triangular lattice of rods by connecting neighboring nuclei. Finally, we discuss fragment formation in expanding nuclear matter. Our results suggest that a generally accepted scenario based on the liquid–gas phase transition is not plausible at lower temperatures. (author)

Molecular dynamics for dense matter

Science.gov (United States)

Maruyama, Toshiki; Watanabe, Gentaro; Chiba, Satoshi

2012-08-01

We review a molecular dynamics method for nucleon many-body systems called quantum molecular dynamics (QMD), and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to neutron star crusts, supernova cores, and heavy-ion collisions. A key advantage of QMD is that we can study dynamical processes of nucleon many-body systems without any assumptions about the nuclear structure. First, we focus on the inhomogeneous structures of low-density nuclear matter consisting not only of spherical nuclei but also of nuclear "pasta", i.e., rod-like and slab-like nuclei. We show that pasta phases can appear in the ground and equilibrium states of nuclear matter without assuming nuclear shape. Next, we show our simulation of compression of nuclear matter which corresponds to the collapsing stage of supernovae. With the increase in density, a crystalline solid of spherical nuclei changes to a triangular lattice of rods by connecting neighboring nuclei. Finally, we discuss fragment formation in expanding nuclear matter. Our results suggest that a generally accepted scenario based on the liquid-gas phase transition is not plausible at lower temperatures.

The Hellmann–Feynman theorem, the comparison theorem, and the envelope theory

Directory of Open Access Journals (Sweden)

Claude Semay

2015-01-01

Full Text Available The envelope theory is a convenient method to compute approximate solutions for bound state equations in quantum mechanics. It is shown that these approximate solutions obey a kind of Hellmann–Feynman theorem, and that the comparison theorem can be applied to these approximate solutions for two ordered Hamiltonians.

Asymptotic expansions of Feynman diagrams and the Mellin-Barnes representation

International Nuclear Information System (INIS)

Friot, Samuel; Greynat, David

2007-01-01

In this talk, we describe part of our recent work [S. Friot, D. Greynat and E. de Rafael, Phys. Lett. B 628 (2005) 73 [ (arXiv:hep-ph/0505038)] (see also [S. Friot, PhD Thesis (2005); D. Greynat, PhD Thesis (2005)]) that gives new results in the context of asymptotic expansions of Feynman diagrams using the Mellin-Barnes representation

Relation between Feynman Cycles and Off-Diagonal Long-Range Order

International Nuclear Information System (INIS)

Ueltschi, Daniel

2006-01-01

The usual order parameter for Bose-Einstein condensation involves the off-diagonal correlation function of Penrose and Onsager, but an alternative is Feynman's notion of infinite cycles. We present a formula that relates both order parameters. We discuss its validity with the help of rigorous results and heuristic arguments. The conclusion is that infinite cycles do not always represent the Bose condensate

Feynman propagator for a particle with arbitrary spin

International Nuclear Information System (INIS)

Huang Shi-Zhong; Zhang Peng-Fei; Ruan Tu-Nan; Zhu Yu-Can; Zheng Zhi-Peng

2005-01-01

Based on the solution to the Rarita-Schwinger equations, a direct derivation of the projection operator and propagator for a particle with arbitrary spin is worked out. The projection operator constructed by Behrends and Fronsdal is re-deduced and confirmed, and simplified in the case of half-integral spin; the general commutation rules and Feynman propagator for a free particle of any spin are derived, and explicit expressions for the propagators for spins 3/2, 2, 5/2, 3, 7/2, 4 are provided. (orig.)

Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation

Science.gov (United States)

2014-01-01

Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulations and analytical models are used to access site-resolved information on hydration shell dynamics and to elucidate the molecular origins of the dynamical perturbation of hydration shell water relative to bulk water. We show that all four proteins have very similar hydration shell dynamics, despite their wide range of sizes and functions, and differing secondary structures. We demonstrate that this arises from the similar local surface topology and surface chemical composition of the four proteins, and that such local factors alone are sufficient to rationalize the hydration shell dynamics. We propose that these conclusions can be generalized to a wide range of globular proteins. We also show that protein conformational fluctuations induce a dynamical heterogeneity within the hydration layer. We finally address the effect of confinement on hydration shell dynamics via a site-resolved analysis and connect our results to experiments via the calculation of two-dimensional infrared spectra. PMID:24479585

Closure of the gauge algebra, generalized Lie equations and Feynman rules

International Nuclear Information System (INIS)

Batalin, I.A.

1984-01-01

A method is given by which an open gauge algebra can always be closed and even made abelian. As a preliminary the generalized Lie equations for the open group are obtained. The Feynman rules for gauge theories with open algebras are derived by reducing the gauge theory to a non-gauge one. (orig.)

Axiomatic derivation of Feynman rules and related topics

International Nuclear Information System (INIS)

Dorfmeister, G.K.

1992-01-01

Previous results in axiomatic field theory by Steinmann and Epstein-Glaser establish the existence of the retarded and time ordered Green's functions in every order of perturbation. To connect these Green's functions with the ones calculated in canonical field theories via the Feynman rules, one has to consistently build them not just for every order of perturbation but for each specific graph. (open-quotes Consisentlyclose quotes means here that the Green functions associated with two open-quotes smallclose quotes graphs build up to the Green's functions of the open-quotes bigclose quotes graph formed by connecting the two open-quotes smallclose quotes ones). This paper shows that this can indeed be done; that in this sense the Feynman rules of perturbative Lagrangian field theory can be derived from the abstract, but physically very basic, principles of axiomatic field theory. All results hold only for massive field theories. The LSZ formalism, to the best knowledge of the author, has so far not been modified to admit mass zero fields. To make the representation simpler and more transparent, the author restricts the discussion to a single component, scalar Φ 4 interaction which is a part of the Standard Model of Particle Physics. Motivated by its role in particle physics, the author complements the perturbative study of Φ 4 -theory by reviewing the status of non-perturbative solutions to the theory in the final chapter

Hellmann–Feynman connection for the relative Fisher information

Energy Technology Data Exchange (ETDEWEB)

Venkatesan, R.C., E-mail: ravi@systemsresearchcorp.com [Systems Research Corporation, Aundh, Pune 411007 (India); Plastino, A., E-mail: plastino@fisica.unlp.edu.ar [IFLP, National University La Plata & National Research (CONICET) C. C., 727 1900, La Plata (Argentina)

2015-08-15

The (i) reciprocity relations for the relative Fisher information (RFI, hereafter) and (ii) a generalized RFI–Euler theorem are self-consistently derived from the Hellmann–Feynman theorem. These new reciprocity relations generalize the RFI–Euler theorem and constitute the basis for building up a mathematical Legendre transform structure (LTS, hereafter), akin to that of thermodynamics, that underlies the RFI scenario. This demonstrates the possibility of translating the entire mathematical structure of thermodynamics into a RFI-based theoretical framework. Virial theorems play a prominent role in this endeavor, as a Schrödinger-like equation can be associated to the RFI. Lagrange multipliers are determined invoking the RFI–LTS link and the quantum mechanical virial theorem. An appropriate ansatz allows for the inference of probability density functions (pdf’s, hereafter) and energy-eigenvalues of the above mentioned Schrödinger-like equation. The energy-eigenvalues obtained here via inference are benchmarked against established theoretical and numerical results. A principled theoretical basis to reconstruct the RFI-framework from the FIM framework is established. Numerical examples for exemplary cases are provided. - Highlights: • Legendre transform structure for the RFI is obtained with the Hellmann–Feynman theorem. • Inference of the energy-eigenvalues of the SWE-like equation for the RFI is accomplished. • Basis for reconstruction of the RFI framework from the FIM-case is established. • Substantial qualitative and quantitative distinctions with prior studies are discussed.

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.

Science.gov (United States)

Glowacki, David R; Orr-Ewing, Andrew J; Harvey, Jeremy N

2015-07-28

We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD3CN → DF + CD2CN reaction in CD3CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD3CN solvent, equilibrium power spectra of DF in CD3CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol(-1) localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD3CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational relaxation of the nascent DF results in a spectral

The Feynman fluid analogy in e+e- annihilation

International Nuclear Information System (INIS)

Hegyi, S.; Krasznovszky, S.

1990-07-01

An analysis of the charged particle multiplicity distributions observed in e + e - annihilation is given using the generalized Feynman fluid analogy of multiparticle production. Only the two-and three-particle integrated correlation functions are included into the scheme. It is shown that the model correctly describes the available experimental data from the TASSO and HRS collaborations. Some properties of the fluid of the analogy are computed and a prediction is made for the multiplicity distribution at √s = 91 GeV. (author) 19 refs.; 5 figs.; 1 tab

Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

Science.gov (United States)

McWeeny, Roy

2007-01-01

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

A new approach to the Taylor expansion of multiloop Feynman diagrams

International Nuclear Information System (INIS)

Tarasov, O.V.

1996-01-01

We present a new method for the Taylor expansion of Feynman integrals with arbitrary masses and any number of loops and external momenta. By using the parametric representation we derive a generating function for the coefficients of the small momentum expansion of an arbitrary diagram. The method is applicable for the expansion with respect to all or a subset of external momenta. The coefficients of the expansion are obtained by applying a differential operator to a given integral with shifted value of the space-time dimension d and the expansion momenta set equal to zero. Integrals with changed d are evaluated by using the generalized recurrence relations recently proposed [O.V. Tarasov, Connection between Feynman integrals having different values of the space-time dimension, preprint DESY 96-068, JINR E2-96-62 (hep-th/9606018), to be published in Phys. Rev. D 54, No. 10 (1996)]. We show how the method works for one- and two-loop integrals. It is also illustrated that our method is simpler and more efficient than others. (orig.)

Molecular dynamics with deterministic and stochastic numerical methods

CERN Document Server

Leimkuhler, Ben

2015-01-01

This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications.  Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method...

Going Beyond the Point Nucleus Approximation to Satisfy the Hellmann–Feynman Theorem: Born–Oppenheimer H2+ in the Ground State

International Nuclear Information System (INIS)

Gutlé, Claudine

2017-01-01

Incomplete spaces are investigated for solving the Schrödinger equation under the Born–Oppenheimer approximation. It is shown that the Hellmann–Feynman theorem cannot be used for computing the electronic force exerted on a nucleus, when a variational wavefunction with floating centers is used, if multicenter polynomial components are added in order to describe the polarization effects through the chemical bond. This is because the minimum of the potential energy surface is not a stationary point in the direction of the float parameter. Such a failure can be fixed by considering a molecular model with finite size nuclei, as defined herein. The classical electronic force is computed for that model, as compared with the standard point charge approximation, and it is applied to the H 2 + molecular ion. As a result, the former model is found more accurate by several orders of magnitude. (author)

The dependence of J/ψ-nucleon inelastic cross section on the Feynman variable

International Nuclear Information System (INIS)

Duan Chungui; Liu Na; Miao Wendan

2011-01-01

By means of two typical sets of nuclear parton distribution functions, meanwhile taking account of the energy loss of the beam proton and the nuclear absorption of the charmonium states traversing the nuclear matter in the uniform framework of the Glauber model, a leading order phenomenological analysis is given in the color evaporation model of the E866 experimental data on J/ψ production differential cross section ratios R Fe/Be (x F ). It is shown that the energy loss effect of beam proton on R Fe/Be (x F ) is more important than the nuclear effects on parton distribution functions in the high Feynman variable x F region. It is found that the J/ψ-nucleon inelastic cross section depends on the Feynman variable x F and increases linearly with x F in the region x F > 0.2. (authors)

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD{sub 3}CN treated with a parallel multi-state EVB model

Energy Technology Data Exchange (ETDEWEB)

Glowacki, David R., E-mail: drglowacki@gmail.com [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Department of Computer Science, University of Bristol, Bristol BS8 1UB (United Kingdom); PULSE Institute and Department of Chemistry, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Orr-Ewing, Andrew J. [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Harvey, Jeremy N. [Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Heverlee (Belgium)

2015-07-28

We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD{sub 3}CN → DF + CD{sub 2}CN reaction in CD{sub 3}CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD{sub 3}CN solvent, equilibrium power spectra of DF in CD{sub 3}CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol{sup −1} localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD{sub 3}CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational

Molecular ions, Rydberg spectroscopy and dynamics

International Nuclear Information System (INIS)

Jungen, Ch.

2015-01-01

Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering

Molecular ions, Rydberg spectroscopy and dynamics

Energy Technology Data Exchange (ETDEWEB)

Jungen, Ch. [Laboratoire Aimé Cotton, Université de Paris-Sud, 91405 Orsay (France)

2015-01-22

Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering.

Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments

Directory of Open Access Journals (Sweden)

Renata De Paris

2015-01-01

Full Text Available Molecular dynamics simulations of protein receptors have become an attractive tool for rational drug discovery. However, the high computational cost of employing molecular dynamics trajectories in virtual screening of large repositories threats the feasibility of this task. Computational intelligence techniques have been applied in this context, with the ultimate goal of reducing the overall computational cost so the task can become feasible. Particularly, clustering algorithms have been widely used as a means to reduce the dimensionality of molecular dynamics trajectories. In this paper, we develop a novel methodology for clustering entire trajectories using structural features from the substrate-binding cavity of the receptor in order to optimize docking experiments on a cloud-based environment. The resulting partition was selected based on three clustering validity criteria, and it was further validated by analyzing the interactions between 20 ligands and a fully flexible receptor (FFR model containing a 20 ns molecular dynamics simulation trajectory. Our proposed methodology shows that taking into account features of the substrate-binding cavity as input for the k-means algorithm is a promising technique for accurately selecting ensembles of representative structures tailored to a specific ligand.

Specific features of the REDUCE system and calculation of QCD Feynman graphs

International Nuclear Information System (INIS)

Dulyan, L.S.

1990-01-01

The ways and methods used in calculation of one class of the QCD Feynman graphs with the help of the REDUCE system are described. It is shown how by introducing new constructions and operations the user could avoid difficulties connected with specific restrictions and features of the REDUCE system

A thermal neutron scattering law for yttrium hydride

Science.gov (United States)

Zerkle, Michael; Holmes, Jesse

2017-09-01

Yttrium hydride (YH2) is of interest as a high temperature moderator material because of its superior ability to retain hydrogen at elevated temperatures. Thermal neutron scattering laws for hydrogen bound in yttrium hydride (H-YH2) and yttrium bound in yttrium hydride (Y-YH2) prepared using the ab initio approach are presented. Density functional theory, incorporating the generalized gradient approximation (GGA) for the exchange-correlation energy, is used to simulate the face-centered cubic structure of YH2 and calculate the interatomic Hellmann-Feynman forces for a 2 × 2 × 2 supercell containing 96 atoms. Lattice dynamics calculations using PHONON are then used to determine the phonon dispersion relations and density of states. The calculated phonon density of states for H and Y in YH2 are used to prepare H-YH2 and Y-YH2 thermal scattering laws using the LEAPR module of NJOY2012. Analysis of the resulting integral and differential scattering cross sections demonstrates adequate resolution of the S(α,β) function. Comparison of experimental lattice constant, heat capacity, inelastic neutron scattering spectra and total scattering cross section measurements to calculated values are used to validate the thermal scattering laws.

Do we need Feynman diagrams for higher order perturbation theory?

International Nuclear Information System (INIS)

Jora, Renata

2012-01-01

We compute the two loop and three loop corrections to the beta function for Yang-Mills theories in the background gauge field method and using the background gauge field as the only source. The calculations are based on the separation of the one loop effective potential into zero and positive modes contributions and are entirely analytical. No two or three loop Feynman diagrams are considered in the process.

Numerical calculations in elementary quantum mechanics using Feynman path integrals

International Nuclear Information System (INIS)

Scher, G.; Smith, M.; Baranger, M.

1980-01-01

We show that it is possible to do numerical calculations in elementary quantum mechanics using Feynman path integrals. Our method involves discretizing both time and space, and summing paths through matrix multiplication. We give numerical results for various one-dimensional potentials. The calculations of energy levels and wavefunctions take approximately 100 times longer than with standard methods, but there are other problems for which such an approach should be more efficient

A fermionic molecular dynamics technique to model nuclear matter

International Nuclear Information System (INIS)

Vantournhout, K.; Jachowicz, N.; Ryckebusch, J.

2009-01-01

Full text: At sub-nuclear densities of about 10 14 g/cm 3 , nuclear matter arranges itself in a variety of complex shapes. This can be the case in the crust of neutron stars and in core-collapse supernovae. These slab like and rod like structures, designated as nuclear pasta, have been modelled with classical molecular dynamics techniques. We present a technique, based on fermionic molecular dynamics, to model nuclear matter at sub-nuclear densities in a semi classical framework. The dynamical evolution of an antisymmetric ground state is described making the assumption of periodic boundary conditions. Adding the concepts of antisymmetry, spin and probability distributions to classical molecular dynamics, brings the dynamical description of nuclear matter to a quantum mechanical level. Applications of this model vary from investigation of macroscopic observables and the equation of state to the study of fundamental interactions on the microscopic structure of the matter. (author)

Dynamical photo-induced electronic properties of molecular junctions

Science.gov (United States)

Beltako, K.; Michelini, F.; Cavassilas, N.; Raymond, L.

2018-03-01

Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next-generation technologies. A deeper understanding of carrier dynamics in molecular junctions is expected to benefit many fields of nanoelectronics and power devices. We determine time-resolved charge current flowing at the donor-acceptor interface in molecular junctions connected to metallic electrodes by means of quantum transport simulations. The current is induced by the interaction of the donor with a Gaussian-shape femtosecond laser pulse. Effects of the molecular internal coupling, metal-molecule tunneling, and light-donor coupling on photocurrent are discussed. We then define the time-resolved local density of states which is proposed as an efficient tool to describe the absorbing molecule in contact with metallic electrodes. Non-equilibrium reorganization of hybridized molecular orbitals through the light-donor interaction gives rise to two phenomena: the dynamical Rabi shift and the appearance of Floquet-like states. Such insights into the dynamical photoelectronic structure of molecules are of strong interest for ultrafast spectroscopy and open avenues toward the possibility of analyzing and controlling the internal properties of quantum nanodevices with pump-push photocurrent spectroscopy.

Dynamical processes in atomic and molecular physics

CERN Document Server

Ogurtsov, Gennadi

2012-01-01

Atomic and molecular physics underlie a basis for our knowledge of fundamental processes in nature and technology and in such applications as solid state physics, chemistry and biology. In recent years, atomic and molecular physics has undergone a revolutionary change due to great achievements in computing and experimental techniques. As a result, it has become possible to obtain information both on atomic and molecular characteristics and on dynamics of atomic and molecular processes. This e-book highlights the present state of investigations in the field of atomic and molecular physics. Rece

Vous voulez rire, monsieur Feynman !

CERN Document Server

Feynman, Richard P

2000-01-01

Richard Feynman fut un scientifique hors norme. Non seulement il contribua en profondeur à la grande aventure de la physique des particules élémentaires, depuis la fabrication de la bombe atomique pendant la guerre alors qu'il n'a pas 25 ans, jusqu'à ses diagrammes qui permettent d'y voir un peu plus clair dans les processus physiques de base. Non seulement il fut un professeur génial, n'hésitant pas à faire le clown pour garder l'attention de ses étudiants et à simplifier pour aller à l'essentiel. Mais il mena une vie excentrique - collectionneur, bouffon, impertinent, joueur de bongo, amateur de strip-tease, séducteur impénitent, déchiffreur de codes secrets et de textes mayas, explorateur en Asie centrale -, qu'il raconte ici avec l'humour du gamin des rues de New York qu'il n'a jamais cessé d'être.

Theory and application of quantum molecular dynamics

CERN Document Server

Zeng Hui Zhang, John

1999-01-01

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli

Dynamics and Thermodynamics of Molecular Machines

DEFF Research Database (Denmark)

Golubeva, Natalia

2014-01-01

to their microscopic size, molecular motors are governed by principles fundamentally different from those describing the operation of man-made motors such as car engines. In this dissertation the dynamic and thermodynamic properties of molecular machines are studied using the tools of nonequilibrium statistical......Molecular machines, or molecular motors, are small biophysical devices that perform a variety of essential metabolic processes such as DNA replication, protein synthesis and intracellular transport. Typically, these machines operate by converting chemical energy into motion and mechanical work. Due...... mechanics. The first part focuses on noninteracting molecular machines described by a paradigmatic continuum model with the aim of comparing and contrasting such a description to the one offered by the widely used discrete models. Many molecular motors, for example, kinesin involved in cellular cargo...

Experimental demonstration of the finite measurement time effect on the Feynman-{alpha} technique

Energy Technology Data Exchange (ETDEWEB)

Wallerbos, E.J.M.; Hoogenboom, J.E

1998-09-01

The reactivity of a subcritical system is determined by fitting two different theoretical models to a measured Feynman-{alpha} curve. The first model is the expression usually found in the literature, which can be shown to be the expectation value of the experimental quality if the measurement time is infinite. The second model is a new expression which is the expectation value of the experimental quantity for a finite measurement time. The reactivity inferred with the new model is seen to be independent of the length of the fitting interval, whereas the reactivity inferred with the conventional model is seen to vary. This difference demonstrates the effect of the finite measurement time. As a reference, the reactivity is also measured with the pulsed-neutron source method. It is seen to be in good agreement with the reactivity obtained with the Feynman-{alpha} technique when the new expression is applied.

Multiple time step integrators in ab initio molecular dynamics

International Nuclear Information System (INIS)

Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

2014-01-01

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy

The diamond rule for multi-loop Feynman diagrams

International Nuclear Information System (INIS)

Ruijl, B.; Ueda, T.; Vermaseren, J.A.M.

2015-01-01

An important aspect of improving perturbative predictions in high energy physics is efficiently reducing dimensionally regularised Feynman integrals through integration by parts (IBP) relations. The well-known triangle rule has been used to achieve simple reduction schemes. In this work we introduce an extensible, multi-loop version of the triangle rule, which we refer to as the diamond rule. Such a structure appears frequently in higher-loop calculations. We derive an explicit solution for the recursion, which prevents spurious poles in intermediate steps of the computations. Applications for massless propagator type diagrams at three, four, and five loops are discussed

S-matrix, Feynman zigzag and Einstein correlation

International Nuclear Information System (INIS)

Costa de Beauregard, O.

1978-01-01

An inherent binding between Einstein correlations and the S-matrix formalism entails full relativistic covariance, complete time symmetry, and spacelike connexions via Feynman zigzags. The relay is in the past for predictive correlations between future measurements, and in the future for retrodictive correlations between past preparations (Pflegor and Mandel). An analogy and a partial binding exist between intrinsic symmetry together with factlike asymmetry of (1) 'blind statistical' prediction and retrodiction (retarded and advanced waves, information as cognizance and as will) and (2) positive and negative frequencies (particles and antiparticles). As advanced waves are required for completeness of expansions, 'antiphysics' obeying blind statistical retrodiction should show up in appropriate contexts, 'parapsychology' being submitted as one of them. (Auth.)

A development of an accelerator board dedicated for multi-precision arithmetic operations and its application to Feynman loop integrals

International Nuclear Information System (INIS)

Motoki, S; Ishikawa, T; Yuasa, F; Daisaka, H; Nakasato, N; Fukushige, T; Kawai, A; Makino, J

2015-01-01

Higher order corrections in perturbative quantum field theory are required for precise theoretical analysis to investigate new physics beyond the Standard Model. This indicates that we need to evaluate Feynman loop diagrams with multi-loop integrals which may require multi-precision calculation. We developed a dedicated accelerator system for multiprecision calculations (GRAPE9-MPX). We present performance results of our system for the case of Feynman two-loop box and three-loop selfenergy diagrams with multi-precision. (paper)

Dynamic signature of molecular association in methanol

International Nuclear Information System (INIS)

Bertrand, C. E.; Copley, J. R. D.; Faraone, A.; Self, J. L.

2016-01-01

Quasielastic neutron scattering measurements and molecular dynamics simulations were combined to investigate the collective dynamics of deuterated methanol, CD 3 OD. In the experimentally determined dynamic structure factor, a slow, non-Fickian mode was observed in addition to the standard density-fluctuation heat mode. The simulation results indicate that the slow dynamical process originates from the hydrogen bonding of methanol molecules. The qualitative behavior of this mode is similar to the previously observed α-relaxation in supercooled water [M. C. Bellissent-Funel et al., Phys. Rev. Lett. 85, 3644 (2000)] which also originates from the formation and dissolution of hydrogen-bonded associates (supramolecular clusters). In methanol, however, this mode is distinguishable well above the freezing transition. This finding indicates that an emergent slow mode is not unique to supercooled water, but may instead be a general feature of hydrogen-bonding liquids and associating molecular liquids.

Molecular dynamics for fermions

International Nuclear Information System (INIS)

Feldmeier, H.; Schnack, J.

2000-02-01

The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of the Pauli principle by means of nonlocal potentials as well as more recent models which work with antisymmetrized many-body states are reviewed under these premises. (orig.)

Pattern recognition in molecular dynamics. [FORTRAN

Energy Technology Data Exchange (ETDEWEB)

Zurek, W H; Schieve, W C [Texas Univ., Austin (USA)

1977-07-01

An algorithm for the recognition of the formation of bound molecular states in the computer simulation of a dilute gas is presented. Applications to various related problems in physics and chemistry are pointed out. Data structure and decision processes are described. Performance of the FORTRAN program based on the algorithm in cooperation with the molecular dynamics program is described and the results are presented.

Molecular sieving through a graphene nanopore: non-equilibrium molecular dynamics simulation

Institute of Scientific and Technical Information of China (English)

Chengzhen Sun; Bofeng Bai

2017-01-01

Two-dimensional graphene nanopores have shown great promise as ultra-permeable molecular sieves based on their size-sieving effects.We design a nitrogen/hydrogen modified graphene nanopore and conduct a transient non-equilibrium molecular dynamics simulation on its molecular sieving effects.The distinct time-varying molecular crossing numbers show that this special nanopore can efficiently sieve CO2 and H2S molecules from CH4 molecules with high selectivity.By analyzing the molecular structure and pore functionalization-related molecular orientation and permeable zone in the nanopore,density distribution in the molecular adsorption layer on the graphene surface,as well as other features,the molecular sieving mechanisms of graphene nanopores are revealed.Finally,several implications on the design of highly-efficient graphene nanopores,especially for determining the porosity and chemical functionalization,as gas separation membranes are summarized based on the identified phenomena and mechanisms.

Classical and quantum molecular dynamics in NMR spectra

CERN Document Server

Szymański, Sławomir

2018-01-01

The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As ...

Multiscale equation-free algorithms for molecular dynamics

Science.gov (United States)

Abi Mansour, Andrew

Molecular dynamics is a physics-based computational tool that has been widely employed to study the dynamics and structure of macromolecules and their assemblies at the atomic scale. However, the efficiency of molecular dynamics simulation is limited because of the broad spectrum of timescales involved. To overcome this limitation, an equation-free algorithm is presented for simulating these systems using a multiscale model cast in terms of atomistic and coarse-grained variables. Both variables are evolved in time in such a way that the cross-talk between short and long scales is preserved. In this way, the coarse-grained variables guide the evolution of the atom-resolved states, while the latter provide the Newtonian physics for the former. While the atomistic variables are evolved using short molecular dynamics runs, time advancement at the coarse-grained level is achieved with a scheme that uses information from past and future states of the system while accounting for both the stochastic and deterministic features of the coarse-grained dynamics. To complete the multiscale cycle, an atom-resolved state consistent with the updated coarse-grained variables is recovered using algorithms from mathematical optimization. This multiscale paradigm is extended to nanofluidics using concepts from hydrodynamics, and it is demonstrated for macromolecular and nanofluidic systems. A toolkit is developed for prototyping these algorithms, which are then implemented within the GROMACS simulation package and released as an open source multiscale simulator.

Scalable Molecular Dynamics for Large Biomolecular Systems

Directory of Open Access Journals (Sweden)

Robert K. Brunner

2000-01-01

Full Text Available We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program NAMD. With an object-based hybrid force and spatial decomposition scheme, and an aggressive measurement-based predictive load balancing framework, we have attained speeds and speedups that are much higher than any reported in literature so far. The paper first summarizes the broad methodology we are pursuing, and the basic parallelization scheme we used. It then describes the optimizations that were instrumental in increasing performance, and presents performance results on benchmark simulations.

Global Estimates of Errors in Quantum Computation by the Feynman-Vernon Formalism

Science.gov (United States)

Aurell, Erik

2018-04-01

The operation of a quantum computer is considered as a general quantum operation on a mixed state on many qubits followed by a measurement. The general quantum operation is further represented as a Feynman-Vernon double path integral over the histories of the qubits and of an environment, and afterward tracing out the environment. The qubit histories are taken to be paths on the two-sphere S^2 as in Klauder's coherent-state path integral of spin, and the environment is assumed to consist of harmonic oscillators initially in thermal equilibrium, and linearly coupled to to qubit operators \\hat{S}_z . The environment can then be integrated out to give a Feynman-Vernon influence action coupling the forward and backward histories of the qubits. This representation allows to derive in a simple way estimates that the total error of operation of a quantum computer without error correction scales linearly with the number of qubits and the time of operation. It also allows to discuss Kitaev's toric code interacting with an environment in the same manner.

Global Estimates of Errors in Quantum Computation by the Feynman-Vernon Formalism

Science.gov (United States)

Aurell, Erik

2018-06-01

The operation of a quantum computer is considered as a general quantum operation on a mixed state on many qubits followed by a measurement. The general quantum operation is further represented as a Feynman-Vernon double path integral over the histories of the qubits and of an environment, and afterward tracing out the environment. The qubit histories are taken to be paths on the two-sphere S^2 as in Klauder's coherent-state path integral of spin, and the environment is assumed to consist of harmonic oscillators initially in thermal equilibrium, and linearly coupled to to qubit operators \\hat{S}_z. The environment can then be integrated out to give a Feynman-Vernon influence action coupling the forward and backward histories of the qubits. This representation allows to derive in a simple way estimates that the total error of operation of a quantum computer without error correction scales linearly with the number of qubits and the time of operation. It also allows to discuss Kitaev's toric code interacting with an environment in the same manner.

Expressing Solutions of the Dirac Equation in Terms of Feynman Path Integral

CERN Document Server

Hose, R D

2006-01-01

Using the separation of the variables technique, the free particle solutions of the Dirac equation in the momentum space are shown to be actually providing the definition of Delta function for the Schr dinger picture. Further, the said solution is shown to be derivable on the sole strength of geometrical argument that the Dirac equation for free particle is an equation of a plane in momentum space. During the evolution of time in the Schr dinger picture, the normal to the said Dirac equation plane is shown to be constantly changing in direction due to the uncertainty principle and thereby, leading to a zigzag path for the Dirac particle in the momentum space. Further, the time evolution of the said Delta function solutions of the Dirac equation is shown to provide Feynman integral of all such zigzag paths in the momentum space. Towards the end of the paper, Feynman path integral between two fixed spatial points in the co-ordinate space during a certain time interv! al is shown to be composed, in time sequence...

Feynman rules and generalized ward identities in phase space functional integral

International Nuclear Information System (INIS)

Li Ziping

1996-01-01

Based on the phase-space generating functional of Green function, the generalized canonical Ward identities are derived. It is point out that one can deduce Feynman rules in tree approximation without carrying out explicit integration over canonical momenta in phase-space generating functional. If one adds a four-dimensional divergence term to a Lagrangian of the field, then, the propagator of the field can be changed

Molecular stopwatches, cogwheels and ``spinflakes'': studying the dynamics of molecular superrotors

Science.gov (United States)

Korobenko, Aleksey; Milner, Alexander; Hepburn, John; Milner, Valery

2015-05-01

Using the technique of an optical centrifuge, we excite diatomic molecules to ultrafast synchronous rotation. Femtosecond velocity-map imaging allows us to visualize and study the coherent dynamics of molecular superrotors under field free conditions and in external magnetic field. We demonstrate that when the created rotational wave packet is narrow, its free evolution is nondispersing and follows the motion of a classically rotating dumbbell or a hand of the smallest natural stopwatch. For wider rotational distributions, we observe the breakdown of classical rotation, when a dumbbell shape changes to that of a ``quantum cogwheel'' - a molecular state simultaneously aligned along multiple direction. Our measurements in external magnetic field reveal other peculiar aspects of the rich dynamics of molecular superrotors. The rotation of a non-magnetic molecule interacts with the applied field only weakly, giving rise to slow precession of the molecular angular momentum around the field direction. In contrast, the electronic spin of a paramagnetic superrotor mediates this interaction, causing the initial disk-like angular distribution to split into several spatial components, each precessing with its own frequency determined by the spin projection.

Molecular quantum dynamics. From theory to applications

International Nuclear Information System (INIS)

Gatti, Fabien

2014-01-01

An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible introduction. Although the

Molecular quantum dynamics. From theory to applications

Energy Technology Data Exchange (ETDEWEB)

Gatti, Fabien (ed.) [Montpellier 2 Univ. (France). Inst. Charles Gerhardt - CNRS 5253

2014-09-01

An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible

Interpretation of the evolution parameter of the Feynman parametrization of the Dirac equation

International Nuclear Information System (INIS)

Aparicio, J.P.; Garcia Alvarez, E.T.

1995-01-01

The Feynman parametrization of the Dirac equation is considered in order to obtain an indefinite mass formulation of relativistic quantum mechanics. It is shown that the parameter that labels the evolution is related to the proper time. The Stueckelberg interpretation of antiparticles naturally arises from the formalism. ((orig.))

Feynman propagator for spin foam quantum gravity.

Science.gov (United States)

Oriti, Daniele

2005-03-25

We link the notion causality with the orientation of the spin foam 2-complex. We show that all current spin foam models are orientation independent. Using the technology of evolution kernels for quantum fields on Lie groups, we construct a generalized version of spin foam models, introducing an extra proper time variable. We prove that different ranges of integration for this variable lead to different classes of spin foam models: the usual ones, interpreted as the quantum gravity analogue of the Hadamard function of quantum field theory (QFT) or as inner products between quantum gravity states; and a new class of causal models, the quantum gravity analogue of the Feynman propagator in QFT, nontrivial function of the orientation data, and implying a notion of "timeless ordering".

Excited-state molecular photoionization dynamics

International Nuclear Information System (INIS)

Pratt, S.T.

1995-01-01

This review presents a survey of work using resonance-enhanced multiphoton ionization and double-resonance techniques to study excited-state photoionization dynamics in molecules. These techniques routinely provide detail and precision that are difficult to achieve in single-photon ionization from the ground state. The review not only emphasizes new aspects of photoionization revealed in the excited-state experiments but also shows how the excited-state techniques can provide textbook illustrations of some fundamental mechanisms in molecular photoionization dynamics. Most of the examples are confined to diatomic molecules. (author)

Symmetry of quantum molecular dynamics

International Nuclear Information System (INIS)

Burenin, A.V.

2002-01-01

The paper reviews the current state-of-art in describing quantum molecular dynamics based on symmetry principles alone. This qualitative approach is of particular interest as the only method currently available for a broad and topical class of problems in the internal dynamics of molecules. Besides, a molecule is a physical system whose collective internal motions are geometrically structured, and its perturbation theory description requires a symmetry analysis of this structure. The nature of the geometrical symmetry groups crucial for the closed formulation of the qualitative approach is discussed [ru

Molecular dynamics modeling of polymer flammability

International Nuclear Information System (INIS)

Nyden, M.R.; Brown, J.E.; Lomakin, S.M.

1992-01-01

Molecular dynamic simulations were used to identify factors which promote char formation during the thermal degradation of polymers. Computer movies based on these simulations, indicate that cross-linked model polymers tend to undergo further cross-linking when burned, eventually forming a high molecular weight, thermally stable char. This paper reports that the prediction was confirmed by char yield measurements made on γ and e - -irradiated polyethylene and chemically cross-linked poly(methyl methacrylate)

Electron-nuclear dynamics of molecular systems

International Nuclear Information System (INIS)

Diz, A.; Oehrn, Y.

1994-01-01

The content of an ab initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations approximating the time-dependent Schroedinger equation. These equations govern the time evolution of the relevant state vector parameters as molecular orbital coefficients, nuclear positions, and momenta. This approach does not impose the Born-Oppenheimer approximation, does not use potential energy surfaces, and takes into account electron-nuclear coupling. Basic conservation laws are fully obeyed. The simplest model of the theory employs a single determinantal state for the electrons and classical nuclei and is implemented in the computer code ENDyne. Results from this ab-initio theory are reported for ion-atom and ion-molecule collisions

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Martínez, Enrique; Cawkwell, Marc J; Voter, Arthur F; Niklasson, Anders M N

2015-04-21

Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

Dynamics of molecular superrotors in an external magnetic field

Science.gov (United States)

Korobenko, Aleksey; Milner, Valery

2015-08-01

We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in an external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of the molecular superrotors. The two different mechanisms of interaction between the magnetic field and the molecular angular momentum in paramagnetic oxygen and non-magnetic nitrogen lead to qualitatively different behaviour. In nitrogen, we observe the precession of the molecular angular momentum around the field vector. In oxygen, strong spin-rotation coupling results in faster and richer dynamics, encompassing the splitting of the rotation plane into three separate components. As the centrifuged molecules evolve with no significant dispersion of the molecular wave function, the observed magnetic interaction presents an efficient mechanism for controlling the plane of molecular rotation.

Teaching Basic Quantum Mechanics in Secondary School Using Concepts of Feynman Path Integrals Method

Science.gov (United States)

Fanaro, Maria de los Angeles; Otero, Maria Rita; Arlego, Marcelo

2012-01-01

This paper discusses the teaching of basic quantum mechanics in high school. Rather than following the usual formalism, our approach is based on Feynman's path integral method. Our presentation makes use of simulation software and avoids sophisticated mathematical formalism. (Contains 3 figures.)

Feynman graphs and gauge theories for experimental physicists. 2. rev. ed.

International Nuclear Information System (INIS)

Schmueser, P.

1995-01-01

This book is an introduction to the foundations of quantum field theory with special regards to gauge theory. After a general introduction to relativistic wave equations the concept of Feynman graphs is introduced. Then after an introduction to the phenomenology of weak interactions and the principle of gauge invariance the standard model of the electroweak interaction is presented. Finally quantum chromodynamics is described. Every chapter contains exercise problems. (HSI)

Anomaly detection in random heterogeneous media Feynman-Kac formulae, stochastic homogenization and statistical inversion

CERN Document Server

Simon, Martin

2015-01-01

This monograph is concerned with the analysis and numerical solution of a stochastic inverse anomaly detection problem in electrical impedance tomography (EIT). Martin Simon studies the problem of detecting a parameterized anomaly in an isotropic, stationary and ergodic conductivity random field whose realizations are rapidly oscillating. For this purpose, he derives Feynman-Kac formulae to rigorously justify stochastic homogenization in the case of the underlying stochastic boundary value problem. The author combines techniques from the theory of partial differential equations and functional analysis with probabilistic ideas, paving the way to new mathematical theorems which may be fruitfully used in the treatment of the problem at hand. Moreover, the author proposes an efficient numerical method in the framework of Bayesian inversion for the practical solution of the stochastic inverse anomaly detection problem.   Contents Feynman-Kac formulae Stochastic homogenization Statistical inverse problems  Targe...

Femtochemistry and femtobiology ultrafast dynamics in molecular science

CERN Document Server

Douhal, Abderrazzak

2002-01-01

This book contains important contributions from top international scientists on the-state-of-the-art of femtochemistry and femtobiology at the beginning of the new millennium. It consists of reviews and papers on ultrafast dynamics in molecular science.The coverage of topics highlights several important features of molecular science from the viewpoint of structure (space domain) and dynamics (time domain). First of all, the book presents the latest developments, such as experimental techniques for understanding ultrafast processes in gas, condensed and complex systems, including biological mol

Molecular dynamics simulation of ribosome jam

KAUST Repository

Matsumoto, Shigenori; Takagi, Fumiko; Shimada, Takashi; Ito, Nobuyasu

2011-01-01

We propose a coarse-grained molecular dynamics model of ribosome molecules to study the dependence of translation process on environmental parameters. We found the model exhibits traffic jam property, which is consistent with an ASEP model. We

Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

DEFF Research Database (Denmark)

Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore

2010-01-01

We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations o...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.......We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations...... of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method...

Complete algebraic reduction of one-loop tensor Feynman integrals

International Nuclear Information System (INIS)

Fleischer, J.; Riemann, T.

2011-01-01

We set up a new, flexible approach for the tensor reduction of one-loop Feynman integrals. The 5-point tensor integrals up to rank R=5 are expressed by 4-point tensor integrals of rank R-1, such that the appearance of the inverse 5-point Gram determinant is avoided. The 4-point tensor coefficients are represented in terms of 4-point integrals, defined in d dimensions, 4-2ε≤d≤4-2ε+2(R-1), with higher powers of the propagators. They can be further reduced to expressions which stay free of the inverse 4-point Gram determinants but contain higher-dimensional 4-point integrals with only the first power of scalar propagators, plus 3-point tensor coefficients. A direct evaluation of the higher-dimensional 4-point functions would avoid the appearance of inverse powers of the Gram determinants completely. The simplest approach, however, is to apply here dimensional recurrence relations in order to reduce them to the familiar 2- to 4-point functions in generic dimension d=4-2ε, introducing thereby coefficients with inverse 4-point Gram determinants up to power R for tensors of rank R. For small or vanishing Gram determinants--where this reduction is not applicable--we use analytic expansions in positive powers of the Gram determinants. Improving the convergence of the expansions substantially with Pade approximants we close up to the evaluation of the 4-point tensor coefficients for larger Gram determinants. Finally, some relations are discussed which may be useful for analytic simplifications of Feynman diagrams.

Dynamics of molecular superrotors in an external magnetic field

International Nuclear Information System (INIS)

Korobenko, Aleksey; Milner, Valery

2015-01-01

We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in an external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of the molecular superrotors. The two different mechanisms of interaction between the magnetic field and the molecular angular momentum in paramagnetic oxygen and non-magnetic nitrogen lead to qualitatively different behaviour. In nitrogen, we observe the precession of the molecular angular momentum around the field vector. In oxygen, strong spin–rotation coupling results in faster and richer dynamics, encompassing the splitting of the rotation plane into three separate components. As the centrifuged molecules evolve with no significant dispersion of the molecular wave function, the observed magnetic interaction presents an efficient mechanism for controlling the plane of molecular rotation. (paper)

The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

Science.gov (United States)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

Kinetics from Replica Exchange Molecular Dynamics Simulations.

Science.gov (United States)

Stelzl, Lukas S; Hummer, Gerhard

2017-08-08

Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics

DEFF Research Database (Denmark)

Papaleo, Elena

2015-01-01

that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome...... with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties...... simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations....

AceCloud: Molecular Dynamics Simulations in the Cloud.

Science.gov (United States)

Harvey, M J; De Fabritiis, G

2015-05-26

We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.

Shifts of integration variable within four- and N-dimensional Feynman integrals

International Nuclear Information System (INIS)

Elias, V.; McKeon, G.; Mann, R.B.

1983-01-01

We resolve inconsistencies between integration in four dimensions, where shifts of integration variable may lead to surface terms, and dimensional regularization, where no surface terms accompany such shifts, by showing that surface terms arise only for discrete values of the dimension parameter. General formulas for variable-of-integration shifts within N-dimensional Feynman integrals are presented, and the VVA triangle anomaly is interpreted as a manifestation of surface terms occurring in exactly four dimensions

Studies of particles statistics in one and two dimensions, based on the quantization methods of Heisenberg, Schroedinger and Feynman

International Nuclear Information System (INIS)

Myrheim, J.

1993-06-01

The thesis deals with the application of different methods to the quantization problem for system of identical particles in one and two dimensions. The standard method is the analytic quantization method due to Schroedinger, which leads to the concept of fractional statistics in one and two dimensions. Two-dimensional particles with fractional statistics are well known by the name of anyons. Two alternative quantization methods are shown by the author, the algebraic method of Heisenberg and the Feynman path integral method. The Feynman method is closely related to the Schroedinger method, whereas the Heisenberg and Schroedinger methods may give different results. The relation between the Heisenberg and Schroedinger methods is discussed. The Heisenberg method is applied to the equations of motion of vortices in superfluid helium, which have the form of Hamiltonian equations for a one-dimensional system. The same method is also discussed more generally for systems of identical particles in one and two dimensions. An application of the Feynman method to the problem of computing the equation of state for a gas of anyons is presented. 104 refs., 4 figs

Molecular dynamics simulations of RNA motifs

Czech Academy of Sciences Publication Activity Database

Csaszar, K.; Špačková, Naďa; Šponer, Jiří; Leontis, N. B.

2002-01-01

Roč. 223, - (2002), s. 154 ISSN 0065-7727. [Annual Meeting of the American Chemistry Society /223./. 07.04.2002-11.04.2002, Orlando ] Institutional research plan: CEZ:AV0Z5004920 Keywords : molecular dynamics * RNA * hydration Subject RIV: BO - Biophysics

Appell functions and the scalar one-loop three-point integrals in Feynman diagrams

Energy Technology Data Exchange (ETDEWEB)

Cabral-Rosetti, L G [Departamento de Posgrado, Centro Interdisciplinario de Investigacion y Docencia en Educacion Tecnica (CIIDET), Av. Universidad 282 Pte., Col. Centro, A. Postal 752, C.P. 76000, Santiago de Queretaro, Qro. (Mexico); Sanchis-Lozano, M A [Departamento de Fisica Teorica and IFIC, Centro Mixto Universidad de Valencia-CSIC, 46100 Burjassot, Valencia (Spain)

2006-05-15

The scalar three-point function appearing in one-loop Feynman diagrams is compactly expressed in terms of a generalized hypergeometric function of two variables. Use is made of the connection between such Appell function and dilogarithms coming from a previous investigation. Special cases are obtained for particular values of internal masses and external momenta.

A symbolic summation approach to Feynman integral calculus

International Nuclear Information System (INIS)

Bluemlein, Johannes; Klein, Sebastian

2010-11-01

Given a Feynman parameter integral, depending on a single discrete variable N and a real parameter ε, we discuss a new algorithmic framework to compute the first coefficients of its Laurent series expansion in ε. In a first step, the integrals are expressed by hypergeometric multi sums by means of symbolic transformations. Given this sum format, we develop new summation tools to extract the first coefficients of its series expansion whenever they are expressible in terms of indefinite nested product-sum expressions. In particular, we enhance the known multi-sum algorithms to derive recurrences for sums with complicated boundary conditions, and we present new algorithms to find formal Laurent series solutions of a given recurrence relation. (orig.)

A symbolic summation approach to Feynman integral calculus

Energy Technology Data Exchange (ETDEWEB)

Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Klein, Sebastian [Technische Hochschule Aachen (Germany). Inst. fuer Theoretische Teilchenphysik und Kosmologie; Schneider, Carsten; Stan, Flavia [Johannes Kepler Univ. Linz (AT). Research Inst. for Symbolic Computation (RISC)

2010-11-15

Given a Feynman parameter integral, depending on a single discrete variable N and a real parameter {epsilon}, we discuss a new algorithmic framework to compute the first coefficients of its Laurent series expansion in {epsilon}. In a first step, the integrals are expressed by hypergeometric multi sums by means of symbolic transformations. Given this sum format, we develop new summation tools to extract the first coefficients of its series expansion whenever they are expressible in terms of indefinite nested product-sum expressions. In particular, we enhance the known multi-sum algorithms to derive recurrences for sums with complicated boundary conditions, and we present new algorithms to find formal Laurent series solutions of a given recurrence relation. (orig.)

Fuchsia. A tool for reducing differential equations for Feynman master integral to epsilon form

Energy Technology Data Exchange (ETDEWEB)

Gituliar, Oleksandr [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Magerya, Vitaly

2017-01-15

We present Fuchsia - an implementation of the Lee algorithm, which for a given system of ordinary differential equations with rational coefficients ∂{sub x}f(x,ε)=A(x,ε)f(x,ε) finds a basis transformation T(x,ε), i.e., f(x,ε)=T(x,ε)g(x,ε), such that the system turns into the epsilon form: ∂{sub x}g(x,ε)=εS(x)g(x,ε), where S(x) is a Fuchsian matrix. A system of this form can be trivially solved in terms of polylogarithms as a Laurent series in the dimensional regulator ε. That makes the construction of the transformation T(x,ε) crucial for obtaining solutions of the initial system. In principle, Fuchsia can deal with any regular systems, however its primary task is to reduce differential equations for Feynman master integrals. It ensures that solutions contain only regular singularities due to the properties of Feynman integrals.

Fuchsia. A tool for reducing differential equations for Feynman master integral to epsilon form

International Nuclear Information System (INIS)

Gituliar, Oleksandr; Magerya, Vitaly

2017-01-01

We present Fuchsia - an implementation of the Lee algorithm, which for a given system of ordinary differential equations with rational coefficients ∂ x f(x,ε)=A(x,ε)f(x,ε) finds a basis transformation T(x,ε), i.e., f(x,ε)=T(x,ε)g(x,ε), such that the system turns into the epsilon form: ∂ x g(x,ε)=εS(x)g(x,ε), where S(x) is a Fuchsian matrix. A system of this form can be trivially solved in terms of polylogarithms as a Laurent series in the dimensional regulator ε. That makes the construction of the transformation T(x,ε) crucial for obtaining solutions of the initial system. In principle, Fuchsia can deal with any regular systems, however its primary task is to reduce differential equations for Feynman master integrals. It ensures that solutions contain only regular singularities due to the properties of Feynman integrals.

Monte Carlo-molecular dynamics simulations for two-dimensional magnets

International Nuclear Information System (INIS)

Kawabata, C.; takeuchi, M.; Bishop, A.R.

1985-01-01

A combined Monte Carlo-molecular dynamics simulation technique is used to study the dynamic structure factor on a square lattice for isotropic Heisenberg and planar classical ferromagnetic spin Hamiltonians

Molecular dynamics and Monte Carlo calculations in statistical mechanics

International Nuclear Information System (INIS)

Wood, W.W.; Erpenbeck, J.J.

1976-01-01

Monte Carlo and molecular dynamics calculations on statistical mechanical systems is reviewed giving some of the more significant recent developments. It is noted that the term molecular dynamics refers to the time-averaging technique for hard-core and square-well interactions and for continuous force-law interactions. Ergodic questions, methodology, quantum mechanical, Lorentz, and one-dimensional, hard-core, and square and triangular-well systems, short-range soft potentials, and other systems are included. 268 references

An overview of the first half-century of molecular electronics.

Science.gov (United States)

Hush, Noel S

2003-12-01

The seminal ideas from which molecular electronics has developed were the theories of molecular conduction advanced in the late 1940s by Robert S. Mulliken and Albert Szent-Gyorgi. These were, respectively, the concept of donor-acceptor charge transfer complexes and the possibility that proteins might in fact not be insulators The next two decades saw a burgeoning of experimental and theoretical work on electron transfer systems, together with a lone effort by D.D. Eley on conduction in proteins. The call by Feynman in his famous 1959 lecture There's Plenty of Room at the Bottom for chemists, engineers and physicists to combine to build up structures from the molecular level was influential in turning attention to the possibility of engineering single molecules to function as elements in information-processing systems. This was made tangible by the proposal of Aviram and Ratner in 1974 to use a Mulliken-like electron donor-acceptor molecule as a molecular diode, generalizing molecular conduction into molecular electronics. In the early 1970s the remarkably visionary work of Forrest L. Carter of the U.S. Naval Research Laboratories began to appear: designs for molecular wires, switches, complex molecular logic elements, and a host of related ideas were advanced. Shortly after that, conferences on molecular electronics began to be held, and the interdisciplinary programs that Feynman envisaged. There was a surge in both experimental and theoretical work in molecular electronics, and the establishment of many research centres. The past five years or so have seen extraordinarily rapid progress in fabrication and theoretical understanding. The history of how separate lines of research emanating from fundamental insights of about 50 years ago have coalesced into a thriving international research program in what might be called the ultimate nanotechnology is the subject of this review; it concentrates on the lesser-appreciated early developments in the field.

Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties

Czech Academy of Sciences Publication Activity Database

Fojtíková, J.; Kalvoda, L.; Sedlák, Petr

2015-01-01

Roč. 128, č. 4 (2015), s. 637-639 ISSN 0587-4246 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : molecular dynamics * poly(dimethylsiloxane) * dissipative particle dynamics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.525, year: 2015 http://przyrbwn.icm.edu.pl/APP/PDF/128/a128z4p40.pdf

Feynman variance-to-mean in the context of passive neutron coincidence counting

Energy Technology Data Exchange (ETDEWEB)

Croft, S., E-mail: scroft@lanl.gov [Los Alamos National Laboratory, PO Box 1663, Los Alamos, NM 87545 (United States); Favalli, A.; Hauck, D.K.; Henzlova, D.; Santi, P.A. [Los Alamos National Laboratory, PO Box 1663, Los Alamos, NM 87545 (United States)

2012-09-11

Passive Neutron Coincidence Counting (PNCC) based on shift register autocorrelation time analysis of the detected neutron pulse train is an important Nondestructive Assay (NDA) method. It is used extensively in the quantification of plutonium and other spontaneously fissile materials for purposes of nuclear materials accountancy. In addition to the totals count rate, which is also referred to as the singles, gross or trigger rate, a quantity known as the reals coincidence rate, also called the pairs or doubles, is obtained from the difference between the measured neutron multiplicities in two measurement gates triggered by the incoming events on the pulse train. The reals rate is a measure of the number of time correlated pairs present on the pulse train and this can be related to the fission rates (and hence material mass) since fissions emit neutrons in bursts which are also detected in characteristic clusters. A closely related measurement objective is the determination of the reactivity of systems as they approach criticality. In this field an alternative autocorrelation signature is popular, the so called Feynman variance-to-mean technique which makes use of the multiplicity histogram formed the periodic, or clock-triggered opening of a coincidence gate. Workers in these two application areas share common challenges and improvement opportunities but are often separated by tradition, problem focus and technical language. The purpose of this paper is to recognize the close link between the Feynman variance-to-mean metric and traditional PNCC using shift register logic applied to correlated pulse trains. We, show using relationships for the late-gate (or accidentals) histogram recorded using a multiplicity shift register, how the Feynman Y-statistic, defined as the excess variance-to-mean ratio, can be expressed in terms of the singles and doubles rates familiar to the safeguards and waste assay communities. These two specialisms now have a direct bridge between

Nanotribology investigations with classical molecular dynamics

NARCIS (Netherlands)

Solhjoo, Soheil

2017-01-01

This thesis presents a number of nanotribological problems investigated by means of classical molecular dynamics (MD) simulations, within the context of the applicability of continuum mechanics contact theories at the atomic scale. Along these lines, three different themes can be recognized herein:

Modern Summation Methods and the Computation of 2- and 3-loop Feynman Diagrams

International Nuclear Information System (INIS)

Ablinger, Jakob; Bluemlein, Johannes; Klein, Sebastian; Schneider, Carsten

2010-01-01

By symbolic summation methods based on difference fields we present a general strategy that transforms definite multi-sums, e.g., in terms of hypergeometric terms and harmonic sums, to indefinite nested sums and products. We succeeded in this task with all our concrete calculations of 2-loop and 3-loop massive single scale Feynman diagrams with local operator insertion.

Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu, H.G.; Muckerman, J.T.

2010-06-01

The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

Directory of Open Access Journals (Sweden)

Mingyuan Xu

2018-05-01

Full Text Available A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA9-NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

An approach to the calculation of many-loop massless Feynman integrals

International Nuclear Information System (INIS)

Gorishnii, S.G.; Isaev, A.P.

1985-01-01

A generalization of the identity of dimensionless regular-zation is proposed. The generalization is used to divide the complete set of dimensionally (and analytically) regularized Feynman integrals with one external momentum into classes of equal integrals, and also for calculating some of them. A nontrivial symmetry of the propagator integrals is revealed, on the basis of which a complete system of functional equations for determining two-loop integrals is derived. Possible generalizations of these equations are discussed

Quantum mechanics in the cold war; Quantenmechanik im Kalten Krieg. David Bohm und Richard Feynman

Energy Technology Data Exchange (ETDEWEB)

Forstner, C.

2007-07-01

In the middle of the 20th century David Bohm and Richard Feynman developed two fundamentally different approaches of modern quantum mechanics: Bohm a realistic interpretation by means of hidden parameters and Feynman the path-integral formalism. This is by this more remarakable, because both physicists started from similar conditions and originated from similar connections. By its comparing approach this study presents more than a contribution to the history of the quantum theory. By the question for the social and cultural conditions of the formation of theories it is furthermore of science-sociological and science-theoretical interest. The in the beginning similar and later different binding of both scientists into the scientific community allows furthermore to study, which adapting pressure each group puts on the individual scientist and the fundamental parts of his research, and which new degrees of freedom in the formation of theories arise, when this constraint is cancelled.

Improved parametrization of K+ production in p-Be collisions at low energy using Feynman scaling

International Nuclear Information System (INIS)

Mariani, C.; Cheng, G.; Shaevitz, M. H.; Conrad, J. M.

2011-01-01

This paper describes an improved parametrization for proton-beryllium production of secondary K + mesons for experiments with primary proton beams from 8.89 to 24 GeV/c. The parametrization is based on Feynman scaling in which the invariant cross section is described as a function of x F and p T . This method is theoretically motivated and provides a better description of the energy dependence of kaon production at low beam energies than other parametrizations such as the commonly used modified Sanford-Wang model. This Feynman scaling parametrization has been used for the simulation of the neutrino flux from the Booster Neutrino Beam at Fermilab and has been shown to agree with the neutrino interaction data from the SciBooNE experiment. This parametrization will also be useful for future neutrino experiments with low primary beam energies, such as those planned for the Project X accelerator.

Connected and disconnected quark contributions to hadron spin

International Nuclear Information System (INIS)

Chambers, A.J.

2014-12-01

By introducing an external spin operator to the fermion action, the quark spin fractions of hadrons are determined from the linear response of the hadron energies using the Feynman-Hellmann (FH) theorem. At our SU(3)-flavour symmetric point, we find that the connected quark spin fractions are universally in the range 55-70% for vector mesons and octet and decuplet baryons. There is an indication that the amount of spin suppression is quite sensitive to the strength of SU(3) breaking. We also present first preliminary results applying the FH technique to calculations of quark-line disconnected contributions to hadronic matrix elements of axial and tensor operators. At the SU(3)-flavour symmetric point we find a small negative contribution to the nucleon spin from disconnected quark diagrams, while the corresponding tensor matrix elements are consistent with zero.

Modeling ramp compression experiments using large-scale molecular dynamics simulation.

Energy Technology Data Exchange (ETDEWEB)

Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I. (University of California, San Diego); Winey, J. Michael (Washington State University); Gupta, Yogendra Mohan (Washington State University); Lane, J. Matthew D.; Ditmire, Todd (University of Texas at Austin); Quevedo, Hernan J. (University of Texas at Austin)

2011-10-01

Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

KAUST Repository

Neumann, Philipp; Tchipev, Nikola

2012-01-01

We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm

Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

KAUST Repository

Yoon, Seyoon; Monteiro, Paulo J.M.

2013-01-01

The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current

Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

DEFF Research Database (Denmark)

Toxvaerd, Søren

2001-01-01

Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

molecular dynamics simulations and quantum chemical calculations

African Journals Online (AJOL)

ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

Invariant molecular-dynamics approach to structural phase transitions

International Nuclear Information System (INIS)

Wentzcovitch, R.M.

1991-01-01

Two fictitious Lagrangians to be used in molecular-dynamics simulations with variable cell shape and suitable to study problems like structural phase transitions are introduced. Because they are invariant with respect to the choice of the simulation cell edges and eliminate symmetry breaking associated with the fictitious part of the dynamics, they improve the physical content of numerical simulations that up to now have been done by using Parrinello-Rahman dynamics

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

International Nuclear Information System (INIS)

Aradi, Balint; Frauenheim, Thomas

2015-01-01

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology

Easy GROMACS: A Graphical User Interface for GROMACS Molecular Dynamics Simulation Package

Science.gov (United States)

Dizkirici, Ayten; Tekpinar, Mustafa

2015-03-01

GROMACS is a widely used molecular dynamics simulation package. Since it is a command driven program, it is difficult to use this program for molecular biologists, biochemists, new graduate students and undergraduate researchers who are interested in molecular dynamics simulations. To alleviate the problem for those researchers, we wrote a graphical user interface that simplifies protein preparation for a classical molecular dynamics simulation. Our program can work with various GROMACS versions and it can perform essential analyses of GROMACS trajectories as well as protein preparation. We named our open source program `Easy GROMACS'. Easy GROMACS can give researchers more time for scientific research instead of dealing with technical intricacies.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Science.gov (United States)

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

NMR investigations of molecular dynamics

Science.gov (United States)

Palmer, Arthur

2011-03-01

NMR spectroscopy is a powerful experimental approach for characterizing protein conformational dynamics on multiple time scales. The insights obtained from NMR studies are complemented and by molecular dynamics (MD) simulations, which provide full atomistic details of protein dynamics. Homologous mesophilic (E. coli) and thermophilic (T. thermophilus) ribonuclease H (RNase H) enzymes serve to illustrate how changes in protein sequence and structure that affect conformational dynamic processes can be monitored and characterized by joint analysis of NMR spectroscopy and MD simulations. A Gly residue inserted within a putative hinge between helices B and C is conserved among thermophilic RNases H, but absent in mesophilic RNases H. Experimental spin relaxation measurements show that the dynamic properties of T. thermophilus RNase H are recapitulated in E. coli RNase H by insertion of a Gly residue between helices B and C. Additional specific intramolecular interactions that modulate backbone and sidechain dynamical properties of the Gly-rich loop and of the conserved Trp residue flanking the Gly insertion site have been identified using MD simulations and subsequently confirmed by NMR spin relaxation measurements. These results emphasize the importance of hydrogen bonds and local steric interactions in restricting conformational fluctuations, and the absence of such interactions in allowing conformational adaptation to substrate binding.

Modern summation methods and the computation of 2- and 3-loop Feynman diagrams

International Nuclear Information System (INIS)

Ablinger, Jakob; Schneider, Carsten; Bluemlein, Johannes; Klein, Sebastian

2010-06-01

By symbolic summation methods based on difference fields we present a general strategy that transforms definite multi-sums, e.g., in terms of hypergeometric terms and harmonic sums, to indefinite nested sums and products. We succeeded in this task with all our concrete calculations of 2-loop and 3-loop massive single scale Feynman diagrams with local operator insertion. (orig.)

Modern summation methods and the computation of 2- and 3-loop Feynman diagrams

Energy Technology Data Exchange (ETDEWEB)

Ablinger, Jakob; Schneider, Carsten [Linz Univ. (AT). Research Inst. for Symbolic Computation (RISC); Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Klein, Sebastian [RWTH Aachen (Germany). Inst. fuer Theoretische Teilchenphysik und Kosmologie

2010-06-15

By symbolic summation methods based on difference fields we present a general strategy that transforms definite multi-sums, e.g., in terms of hypergeometric terms and harmonic sums, to indefinite nested sums and products. We succeeded in this task with all our concrete calculations of 2-loop and 3-loop massive single scale Feynman diagrams with local operator insertion. (orig.)

Excitation dynamics and relaxation in a molecular heterodimer

International Nuclear Information System (INIS)

Balevičius, V.; Gelzinis, A.; Abramavicius, D.; Mančal, T.; Valkunas, L.

2012-01-01

Highlights: ► Dynamics of excitation within a heterogenous molecular dimer. ► Excited states can be swapped due to different reorganization energies of monomers. ► Conventional excitonic basis becomes renormalized due to interaction with the bath. ► Relaxation is independent of mutual positioning of monomeric excited states. -- Abstract: The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two molecules modeled as two-level systems coupled by the resonance interaction. The system-bath coupling is taken into account as a modulating factor of the molecular excitation energy gap, while the relaxation to the ground state is treated phenomenologically. Comparison of the description of the excitation dynamics modeled using either the Redfield equations (secular and full forms) or the Hierarchical quantum master equation (HQME) is demonstrated and discussed. Possible role of the dimer as an excitation quenching center in photosynthesis self-regulation is discussed. It is concluded that the system-bath interaction rather than the excitonic effect determines the excitation quenching ability of such a dimer.

The nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Hoover, W.G.

1992-03-01

MOLECULAR DYNAMICS has been generalized in order to simulate a variety of NONEQUILIBRIUM systems. This generalization has been achieved by adopting microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress. Some of the problems already treated include rapid plastic deformation, intense heat conduction, strong shockwaves simulation, and far-from-equilibrium phase transformations. Continuing advances in technique and in the modeling of interatomic forces, coupled with qualitative improvements in computer hardware, are enabling such simulations to approximate real-world microscale and nanoscale experiments

Reaction dynamics of molecular hydrogen on silicon surfaces

DEFF Research Database (Denmark)

Bratu, P.; Brenig, W.; Gross, A.

1996-01-01

of the preexponential factor by about one order of magnitude per lateral degree of freedom. Molecular vibrations have practically no effect on the adsorption/desorption dynamics itself, but lead to vibrational heating in desorption with a strong isotope effect. Ab initio calculations for the H-2 interaction...... between the two surfaces. These results indicate that tunneling, molecular vibrations, and the structural details of the surface play only a minor role for the adsorption dynamics. Instead, they appear to be governed by the localized H-Si bonding and Si-Si lattice vibrations. Theoretically, an effective......Experimental and theoretical results on the dynamics of dissociative adsorption and recombinative desorption of hydrogen on silicon are presented. Using optical second-harmonic generation, extremely small sticking probabilities in the range 10(-9)-10(-5) could be measured for H-2 and D-2 on Si(111...

State-to-state dynamics of molecular energy transfer

Energy Technology Data Exchange (ETDEWEB)

Gentry, W.R.; Giese, C.F. [Univ. of Minnesota, Minneapolis (United States)

1993-12-01

The goal of this research program is to elucidate the elementary dynamical mechanisms of vibrational and rotational energy transfer between molecules, at a quantum-state resolved level of detail. Molecular beam techniques are used to isolate individual molecular collisions, and to control the kinetic energy of collision. Lasers are used both to prepare specific quantum states prior to collision by stimulated-emission pumping (SEP), and to measure the distribution of quantum states in the collision products by laser-induced fluorescence (LIF). The results are interpreted in terms of dynamical models, which may be cast in a classical, semiclassical or quantum mechanical framework, as appropriate.

Line-shape theory and molecular dynamics in collision-induced light scattering

International Nuclear Information System (INIS)

Balucani, U.; Tognetti, V.; Vallauri, R.

1979-01-01

Molecular-dynamics studies in argon at 148 amagats are presented for gaining information on the dynamical properties responsible for the depolarized light scattering from simple fluids. The total and pair-correlation functions are computed within the simple dipole--induced-dipole model of polarizability anisotropy. The pair spectral shape is derived. These results are compared with a theoretical analysis based on a continued-fraction approach. The necessary frequency moments are calculated both in the low-density limit and taking into account first-order density corrections, and compared with the molecular-dynamics data. The agreement between the theoretical spectra and molecular-dynamics data shows the validity of the memory-function approach. The comparison with the real experimental results allows one to test the relevant physical contributions to the polarizability anisotropy

Feynman diagrams sampling for quantum field theories on the QPACE 2 supercomputer

Energy Technology Data Exchange (ETDEWEB)

Rappl, Florian

2016-08-01

This work discusses the application of Feynman diagram sampling in quantum field theories. The method uses a computer simulation to sample the diagrammatic space obtained in a series expansion. For running large physical simulations powerful computers are obligatory, effectively splitting the thesis in two parts. The first part deals with the method of Feynman diagram sampling. Here the theoretical background of the method itself is discussed. Additionally, important statistical concepts and the theory of the strong force, quantum chromodynamics, are introduced. This sets the context of the simulations. We create and evaluate a variety of models to estimate the applicability of diagrammatic methods. The method is then applied to sample the perturbative expansion of the vertex correction. In the end we obtain the value for the anomalous magnetic moment of the electron. The second part looks at the QPACE 2 supercomputer. This includes a short introduction to supercomputers in general, as well as a closer look at the architecture and the cooling system of QPACE 2. Guiding benchmarks of the InfiniBand network are presented. At the core of this part, a collection of best practices and useful programming concepts are outlined, which enables the development of efficient, yet easily portable, applications for the QPACE 2 system.

Coulomb interactions via local dynamics: a molecular-dynamics algorithm

International Nuclear Information System (INIS)

Pasichnyk, Igor; Duenweg, Burkhard

2004-01-01

We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the molecular dynamics version of the method and show that it is intimately related to the Car-Parrinello approach, while being equivalent to solving Maxwell's equations with a freely adjustable speed of light. Unphysical self-energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green function. The method can be straightforwardly parallelized using standard domain decomposition. Some preliminary benchmark results are presented

Protein Dynamics in Organic Media at Varying Water Activity Studied by Molecular Dynamics Simulation

DEFF Research Database (Denmark)

Wedberg, Nils Hejle Rasmus Ingemar; Abildskov, Jens; Peters, Günther H.J.

2012-01-01

In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method...... relies on determining the water content of the bulk phase and uses a combination of Kirkwood−Buff theory and free energy calculations to determine corresponding activity coefficients. We apply the method in a molecular dynamics study of Candida antarctica lipase B in pure water and the organic solvents...

Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution.

Science.gov (United States)

Hu, Hao; Liu, Haiyan

2013-05-30

Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem.

Feynman rules for the Standard Model Effective Field Theory in R ξ -gauges

Science.gov (United States)

Dedes, A.; Materkowska, W.; Paraskevas, M.; Rosiek, J.; Suxho, K.

2017-06-01

We assume that New Physics effects are parametrized within the Standard Model Effective Field Theory (SMEFT) written in a complete basis of gauge invariant operators up to dimension 6, commonly referred to as "Warsaw basis". We discuss all steps necessary to obtain a consistent transition to the spontaneously broken theory and several other important aspects, including the BRST-invariance of the SMEFT action for linear R ξ -gauges. The final theory is expressed in a basis characterized by SM-like propagators for all physical and unphysical fields. The effect of the non-renormalizable operators appears explicitly in triple or higher multiplicity vertices. In this mass basis we derive the complete set of Feynman rules, without resorting to any simplifying assumptions such as baryon-, lepton-number or CP conservation. As it turns out, for most SMEFT vertices the expressions are reasonably short, with a noticeable exception of those involving 4, 5 and 6 gluons. We have also supplemented our set of Feynman rules, given in an appendix here, with a publicly available Mathematica code working with the FeynRules package and producing output which can be integrated with other symbolic algebra or numerical codes for automatic SMEFT amplitude calculations.

Ab initio molecular dynamics in a finite homogeneous electric field.

Science.gov (United States)

Umari, P; Pasquarello, Alfredo

2002-10-07

We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.

Feynman graph derivation of Einstein quadrupole formula

International Nuclear Information System (INIS)

Dass, N.D.H.; Soni, V.

1980-11-01

The one graviton transition operator, and consequently, the classical energy loss formula for gravitational radiation are derived from the Feynman graphs of helicity +- 2 theories of gravitation. The calculations are done both for the case of electromagnetic and gravitational scattering. The departure of the in and out states from plane waves owing to the long range nature of gravitation is taken into account to improve the Born approximation calculations. This also includes a long range modification of the graviton wave function which is shown to be equivalent to the classical problem of the true light cones deviating logarithmically at large distances from the flat space light cones. The transition from the S-matrix elements calculated graphically to the graviton transition operator is done by using complimentarity of space-time and momentum descriptions. The energy loss formula derived originally by Einstein is shown to be correct. (Auth.)

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Bresme, F.; Armstrong, J.

2014-01-01

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation

Feynman quasi probability distribution for spin-(1/2), and its generalizations

International Nuclear Information System (INIS)

Colucci, M.

1999-01-01

It has been examined the Feynman's paper Negative probability, in which, after a discussion about the possibility of attributing a real physical meaning to quasi probability distributions, he introduces a new kind of distribution for spin-(1/2), with a possible method of generalization to systems with arbitrary number of states. The principal aim of this article is to shed light upon the method of construction of these distributions, taking into consideration their application to some experiments, and discussing their positive and negative aspects

Fermionic molecular dynamics for colliding and decaying nuclei

International Nuclear Information System (INIS)

Feldmeier, H.; Schnack, J.

1993-11-01

Fermionic Molecular Dynamics models a system of fermions by means of a trial many-body state composed of an antisymmetrized product of single-particle states which are localized gaussians in coordinate and momentum space. The parameters specifying them are the analogue to the variables in classical molecular dynamics. The time-dependent variational principle yields the equations of motion which are solved for collisions of 12 C+ 12 C and deexcitations of 12 C. The collisions show a great variety of phenomena including explosion, sequential fragmentation and multifragmentation. The deexcitation for nuclei with E * /A ∼ 5MeV is dominated by particle evaporation on time scales of the order of 10 -20 s or longer. (orig.)

Optical spectra and lattice dynamics of molecular crystals

CERN Document Server

Zhizhin, GN

1995-01-01

The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

Some remarks on Feynman rules for non-commutative gauge theories based on groups G≠U(N)

International Nuclear Information System (INIS)

Dorn, Harald; Sieg, Christoph

2002-01-01

We study for subgroups G is a subset of U(N) partial summations of the θ-expanded perturbation theory. On diagrammatic level a summation procedure is established, which in the U(N) case delivers the full star-product induced rules. Thereby we uncover a cancellation mechanism between certain diagrams, which is crucial in the U(N) case, but set out of work for G is a subset of U(N). In addition, an explicit proof is given that for G is a subset of U(N), G≠U(M), M< N there is no partial summation of the θ-expanded rules resulting in new Feynman rules using the U(N) star-product vertices and besides suitable modified propagators at most a finite number of additional building blocks. Finally, we show that certain SO(N) Feynman rules conjectured in the literature cannot be derived from the enveloping algebra approach. (author)

Molecular dynamics studies of the dynamics of supercooled Lennard-Jones liquids

International Nuclear Information System (INIS)

De Leeuw, S.W.; Brakkee, M.J.D.

1990-01-01

Results are presented of molecular dynamics experiments, in which the Lennard-Jones liquid is cooled isobarically into the metastable temperature region below the freezing temperature. The variation of the density-density and transverse current correlation functions with temperature is studied. We observed a power-law behaviour for the temperature dependence of dynamical properties (viscosity and coefficienty of self-diffusion) with an exponent in good agreement with prediction of mode coupling theories and recent experimental results. (author). 23 refs, 5 figs

Orbital free molecular dynamics; Approche sans orbitale des plasmas denses

Energy Technology Data Exchange (ETDEWEB)

Lambert, F

2007-08-15

The microscopic properties of hot and dense plasmas stay a field essentially studied thanks to classical theories like the One Component Plasma, models which rely on free parameters, particularly ionization. In order to investigate these systems, we have used, in this PhD work, a semi-classical model, without free parameters, that is based on coupling consistently classical molecular dynamics for the nuclei and orbital free density functional theory for the electrons. The electronic fluid is represented by a free energy entirely determined by the local density. This approximation was validated by a comparison with an ab initio technique, quantum molecular dynamics. This one is identical to the previous except for the description of the free energy that depends on a quantum-independent-particle model. Orbital free molecular dynamics was then used to compute equation of state of boron and iron plasmas in the hot and dense regime. Furthermore, comparisons with classical theories were performed on structural and dynamical properties. Finally, equation of state and transport coefficients mixing laws were studied by direct simulation of a plasma composed of deuterium and copper. (author)

Calculations in the Wheeler-Feynman absorber theory of radiation

International Nuclear Information System (INIS)

Balaji, K.S.

1986-01-01

One dimensional computer aided calculations were done to find the self consistent solutions for various absorber configurations in the context of the Wheeler-Feynman absorber theory, wherein every accelerating charge is assumed to produce a time symmetric combination of advanced and retarded fields. These calculations picked out the so called outerface solution for incomplete absorbers and showed that advanced as well as retarded signals interact with matter in the same manner as in the full retarded theory. Based on these calculations, the Partridge experiment and the Schmidt-Newman experiment were ruled out as tests of the absorber theory. An experiment designed to produce and detect advanced effects is proposed, based on more one-dimensional calculations

Preserving the Boltzmann ensemble in replica-exchange molecular dynamics.

Science.gov (United States)

Cooke, Ben; Schmidler, Scott C

2008-10-28

We consider the convergence behavior of replica-exchange molecular dynamics (REMD) [Sugita and Okamoto, Chem. Phys. Lett. 314, 141 (1999)] based on properties of the numerical integrators in the underlying isothermal molecular dynamics (MD) simulations. We show that a variety of deterministic algorithms favored by molecular dynamics practitioners for constant-temperature simulation of biomolecules fail either to be measure invariant or irreducible, and are therefore not ergodic. We then show that REMD using these algorithms also fails to be ergodic. As a result, the entire configuration space may not be explored even in an infinitely long simulation, and the simulation may not converge to the desired equilibrium Boltzmann ensemble. Moreover, our analysis shows that for initial configurations with unfavorable energy, it may be impossible for the system to reach a region surrounding the minimum energy configuration. We demonstrate these failures of REMD algorithms for three small systems: a Gaussian distribution (simple harmonic oscillator dynamics), a bimodal mixture of Gaussians distribution, and the alanine dipeptide. Examination of the resulting phase plots and equilibrium configuration densities indicates significant errors in the ensemble generated by REMD simulation. We describe a simple modification to address these failures based on a stochastic hybrid Monte Carlo correction, and prove that this is ergodic.

Path integral formulation and Feynman rules for phylogenetic branching models

Energy Technology Data Exchange (ETDEWEB)

Jarvis, P D; Bashford, J D; Sumner, J G [School of Mathematics and Physics, University of Tasmania, GPO Box 252C, 7001 Hobart, TAS (Australia)

2005-11-04

A dynamical picture of phylogenetic evolution is given in terms of Markov models on a state space, comprising joint probability distributions for character types of taxonomic classes. Phylogenetic branching is a process which augments the number of taxa under consideration, and hence the rank of the underlying joint probability state tensor. We point out the combinatorial necessity for a second-quantized, or Fock space setting, incorporating discrete counting labels for taxa and character types, to allow for a description in the number basis. Rate operators describing both time evolution without branching, and also phylogenetic branching events, are identified. A detailed development of these ideas is given, using standard transcriptions from the microscopic formulation of non-equilibrium reaction-diffusion or birth-death processes. These give the relations between stochastic rate matrices, the matrix elements of the corresponding evolution operators representing them, and the integral kernels needed to implement these as path integrals. The 'free' theory (without branching) is solved, and the correct trilinear 'interaction' terms (representing branching events) are presented. The full model is developed in perturbation theory via the derivation of explicit Feynman rules which establish that the probabilities (pattern frequencies of leaf colourations) arising as matrix elements of the time evolution operator are identical with those computed via the standard analysis. Simple examples (phylogenetic trees with two or three leaves), are discussed in detail. Further implications for the work are briefly considered including the role of time reparametrization covariance.

Path integral formulation and Feynman rules for phylogenetic branching models

International Nuclear Information System (INIS)

Jarvis, P D; Bashford, J D; Sumner, J G

2005-01-01

A dynamical picture of phylogenetic evolution is given in terms of Markov models on a state space, comprising joint probability distributions for character types of taxonomic classes. Phylogenetic branching is a process which augments the number of taxa under consideration, and hence the rank of the underlying joint probability state tensor. We point out the combinatorial necessity for a second-quantized, or Fock space setting, incorporating discrete counting labels for taxa and character types, to allow for a description in the number basis. Rate operators describing both time evolution without branching, and also phylogenetic branching events, are identified. A detailed development of these ideas is given, using standard transcriptions from the microscopic formulation of non-equilibrium reaction-diffusion or birth-death processes. These give the relations between stochastic rate matrices, the matrix elements of the corresponding evolution operators representing them, and the integral kernels needed to implement these as path integrals. The 'free' theory (without branching) is solved, and the correct trilinear 'interaction' terms (representing branching events) are presented. The full model is developed in perturbation theory via the derivation of explicit Feynman rules which establish that the probabilities (pattern frequencies of leaf colourations) arising as matrix elements of the time evolution operator are identical with those computed via the standard analysis. Simple examples (phylogenetic trees with two or three leaves), are discussed in detail. Further implications for the work are briefly considered including the role of time reparametrization covariance

Orthonormal Wavelet Bases for Quantum Molecular Dynamics

International Nuclear Information System (INIS)

Tymczak, C.; Wang, X.

1997-01-01

We report on the use of compactly supported, orthonormal wavelet bases for quantum molecular-dynamics (Car-Parrinello) algorithms. A wavelet selection scheme is developed and tested for prototypical problems, such as the three-dimensional harmonic oscillator, the hydrogen atom, and the local density approximation to atomic and molecular systems. Our method shows systematic convergence with increased grid size, along with improvement on compression rates, thereby yielding an optimal grid for self-consistent electronic structure calculations. copyright 1997 The American Physical Society

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

Energy Technology Data Exchange (ETDEWEB)

Furche, Filipp [Univ. of California, Irvine, CA (United States); Parker, Shane M. [Univ. of California, Irvine, CA (United States); Muuronen, Mikko J. [Univ. of California, Irvine, CA (United States); Roy, Saswata [Univ. of California, Irvine, CA (United States)

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

Dynamic combinatorial libraries based on hydrogen-bonde molecular boxes

NARCIS (Netherlands)

Kerckhoffs, J.M.C.A.; Mateos timoneda, Miguel; Reinhoudt, David; Crego Calama, Mercedes

2007-01-01

This article describes two different types of dynamic combinatorial libraries of host and guest molecules. The first part of this article describes the encapsulation of alizarin trimer 2 a3 by dynamic mixtures of up to twenty different self-assembled molecular receptors together with the

Molecular dynamics for reactions of heterogeneous catalysis

NARCIS (Netherlands)

Jansen, A.P.J.; Brongersma, H.H.; Santen, van R.A.

1991-01-01

An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method.

Molecular dynamics simulations on PGLa using NMR orientational constraints

Energy Technology Data Exchange (ETDEWEB)

Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

2015-11-15

NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

Mellin-Barnes meets Method of Brackets: a novel approach to Mellin-Barnes representations of Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Prausa, Mario [RWTH Aachen University, Institute for Theoretical Particle Physics and Cosmology, Aachen (Germany)

2017-09-15

In this paper, we present a new approach to the construction of Mellin-Barnes representations for Feynman integrals inspired by the Method of Brackets. The novel technique is helpful to lower the dimensionality of Mellin-Barnes representations in complicated cases, some examples are given. (orig.)

Molecular dynamics simulations

International Nuclear Information System (INIS)

Alder, B.J.

1985-07-01

The molecular dynamics computer simulation discovery of the slow decay of the velocity autocorrelation function in fluids is briefly reviewed in order to contrast that long time tail with those observed for the stress autocorrelation function in fluids and the velocity autocorrelation function in the Lorentz gas. For a non-localized particle in the Lorentz gas it is made plausible that even if it behaved quantum mechanically its long time tail would be the same as the classical one. The generalization of Fick's law for diffusion for the Lorentz gas, necessary to avoid divergences due to the slow decay of correlations, is presented. For fluids, that generalization has not yet been established, but the region of validity of generalized hydrodynamics is discussed. 20 refs., 5 figs

A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow

NARCIS (Netherlands)

Hunt, T.A.; Hunt, Thomas A.; Bernardi, Stefano; Todd, B.D.

2010-01-01

In this work, we develop a new algorithm for nonequilibrium molecular dynamics of fluids under planar mixed flow, a linear combination of planar elongational flow and planar Couette flow. To date, the only way of simulating mixed flow using nonequilibrium molecular dynamics techniques was to impose

A Flexible, Grid-Enabled Web Portal for GROMACS Molecular Dynamics Simulations

NARCIS (Netherlands)

van Dijk, Marc; Wassenaar, Tsjerk A; Bonvin, Alexandre M J J

2012-01-01

Molecular dynamics simulations are becoming a standard part of workflows in structural biology. They are used for tasks as diverse as assessing molecular flexibility, probing conformational changes, assessing the impact of mutations, or gaining information about molecular interactions. However,

A flexible, grid-enabled web portal for GROMACS molecular dynamics simulations

NARCIS (Netherlands)

van Dijk, M.; Wassenaar, T.A.; Bonvin, A.M.J.J.

2012-01-01

Molecular dynamics simulations are becoming a standard part of workflows in structural biology. They are used for tasks as diverse as assessing molecular flexibility, probing conformational changes, assessing the impact of mutations, or gaining information about molecular interactions. However,

Reaction dynamics in polyatomic molecular systems

Energy Technology Data Exchange (ETDEWEB)

Miller, W.H. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01

The goal of this program is the development of theoretical methods and models for describing the dynamics of chemical reactions, with specific interest for application to polyatomic molecular systems of special interest and relevance. There is interest in developing the most rigorous possible theoretical approaches and also in more approximate treatments that are more readily applicable to complex systems.

Energy conservation in molecular dynamics simulations of classical systems

DEFF Research Database (Denmark)

Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

2012-01-01

Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...

Implementation of surface hopping molecular dynamics using semiempirical methods

International Nuclear Information System (INIS)

Fabiano, E.; Keal, T.W.; Thiel, W.

2008-01-01

A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained

Ab Initio molecular dynamics with excited electrons

NARCIS (Netherlands)

Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.

1994-01-01

A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers.

Modified Feynman ratchet with velocity-dependent fluctuations

Directory of Open Access Journals (Sweden)

Jack Denur

2004-03-01

Full Text Available Abstract: The randomness of Brownian motion at thermodynamic equilibrium can be spontaneously broken by velocity-dependence of fluctuations, i.e., by dependence of values or probability distributions of fluctuating properties on Brownian-motional velocity. Such randomness-breaking can spontaneously obtain via interaction between Brownian-motional Doppler effects --- which manifest the required velocity-dependence --- and system geometrical asymmetry. A non random walk is thereby spontaneously superposed on Brownian motion, resulting in a systematic net drift velocity despite thermodynamic equilibrium. The time evolution of this systematic net drift velocity --- and of velocity probability density, force, and power output --- is derived for a velocity-dependent modification of Feynman's ratchet. We show that said spontaneous randomness-breaking, and consequent systematic net drift velocity, imply: bias from the Maxwellian of the system's velocity probability density, the force that tends to accelerate it, and its power output. Maximization, especially of power output, is discussed. Uncompensated decreases in total entropy, challenging the second law of thermodynamics, are thereby implied.

Molecular dynamics coupled with a virtual system for effective conformational sampling.

Science.gov (United States)

Hayami, Tomonori; Kasahara, Kota; Nakamura, Haruki; Higo, Junichi

2018-07-15

An enhanced conformational sampling method is proposed: virtual-system coupled canonical molecular dynamics (VcMD). Although VcMD enhances sampling along a reaction coordinate, this method is free from estimation of a canonical distribution function along the reaction coordinate. This method introduces a virtual system that does not necessarily obey a physical law. To enhance sampling the virtual system couples with a molecular system to be studied. Resultant snapshots produce a canonical ensemble. This method was applied to a system consisting of two short peptides in an explicit solvent. Conventional molecular dynamics simulation, which is ten times longer than VcMD, was performed along with adaptive umbrella sampling. Free-energy landscapes computed from the three simulations mutually converged well. The VcMD provided quicker association/dissociation motions of peptides than the conventional molecular dynamics did. The VcMD method is applicable to various complicated systems because of its methodological simplicity. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Molecular packing in 1-hexanol-DMPC bilayers studied by molecular dynamics simulation

DEFF Research Database (Denmark)

Pedersen, U.R.; Peters, Günther H.j.; Westh, P.

2007-01-01

The structure and molecular packing density of a “mismatched” solute, 1-hexanol, in lipid membranes of dimyristoyl phosphatidylcholine (DMPC) was studied by molecular dynamics simulations. We found that the average location and orientation of the hexanol molecules matched earlier experimental data...... on comparable systems. The local density or molecular packing in DMPC–hexanol was elucidated through the average Voronoi volumes of all heavy (non-hydrogen) atoms. Analogous analysis was conducted on trajectories from simulations of pure 1-hexanol and pure (hydrated) DMPC bilayers. The results suggested...... of the alcohol upon partitioning and an even stronger loosening in the packing of the lipid. Furthermore, analysis of Voronoi volumes along the membrane normal identifies a distinctive depth dependence of the changes in molecular packing. The outer (interfacial) part of the lipid acyl chains (up to C8...

Nanomaterials under extreme environments: A study of structural and dynamic properties using reactive molecular dynamics simulations

Science.gov (United States)

Shekhar, Adarsh

Nanotechnology is becoming increasingly important with the continuing advances in experimental techniques. As researchers around the world are trying to expand the current understanding of the behavior of materials at the atomistic scale, the limited resolution of equipment, both in terms of time and space, act as roadblocks to a comprehensive study. Numerical methods, in general and molecular dynamics, in particular act as able compliment to the experiments in our quest for understanding material behavior. In this research work, large scale molecular dynamics simulations to gain insight into the mechano-chemical behavior under extreme conditions of a variety of systems with many real world applications. The body of this work is divided into three parts, each covering a particular system: 1) Aggregates of aluminum nanoparticles are good solid fuel due to high flame propagation rates. Multi-million atom molecular dynamics simulations reveal the mechanism underlying higher reaction rate in a chain of aluminum nanoparticles as compared to an isolated nanoparticle. This is due to the penetration of hot atoms from reacting nanoparticles to an adjacent, unreacted nanoparticle, which brings in external heat and initiates exothermic oxidation reactions. 2) Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near amorphous silica. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The pit contains a large number of silanol groups and its volume is found to be directly proportional to the volume of the nanobubble. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. 3) The structure and dynamics of water confined in

Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu H. G.; Muckerman, J.T.

2012-05-29

The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

International Nuclear Information System (INIS)

Ju Yuan-Yuan; Zhang Qing-Ming; Gong Zi-Zheng; Ji Guang-Fu

2013-01-01

The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes—Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature. (atomic and molecular physics)

Molecular mechanism of allosteric communication in Hsp70 revealed by molecular dynamics simulations.

Directory of Open Access Journals (Sweden)

Federica Chiappori

Full Text Available Investigating ligand-regulated allosteric coupling between protein domains is fundamental to understand cell-life regulation. The Hsp70 family of chaperones represents an example of proteins in which ATP binding and hydrolysis at the Nucleotide Binding Domain (NBD modulate substrate recognition at the Substrate Binding Domain (SBD. Herein, a comparative analysis of an allosteric (Hsp70-DnaK and a non-allosteric structural homolog (Hsp110-Sse1 of the Hsp70 family is carried out through molecular dynamics simulations, starting from different conformations and ligand-states. Analysis of ligand-dependent modulation of internal fluctuations and local deformation patterns highlights the structural and dynamical changes occurring at residue level upon ATP-ADP exchange, which are connected to the conformational transition between closed and open structures. By identifying the dynamically responsive protein regions and specific cross-domain hydrogen-bonding patterns that differentiate Hsp70 from Hsp110 as a function of the nucleotide, we propose a molecular mechanism for the allosteric signal propagation of the ATP-encoded conformational signal.

Catalysis and communication in dynamic molecular networks

NARCIS (Netherlands)

Fanlo Virgos, Hugo

2015-01-01

The interactions of a Dynamic Combinatorial Library (DCL) of molecules with specific targets leads to composition changes of the library which can reveal potential guests and / or catalysts. In this thesis some chemical systems have been proposed to achieve a certain level of molecular complexity

Molecular dynamics study of atomic displacements in disordered solid alloys

Science.gov (United States)

Puzyrev, Yevgeniy S.

The effects of atomic displacements on the energetics of alloys plays important role in the determining the properties of alloys. We studied the atomic displacements in disordered solid alloys using molecular dynamics and Monte-Carlo methods. The diffuse scattering of pure materials, copper, gold, nickel, and palladium was calculated. The experimental data for pure Cu was obtained from diffuse scattering intensity of synchrotron x-ray radiation. The comparison showed the advantages of molecular dynamics method for calculating the atomic displacements in solid alloys. The individual nearest neighbor separations were calculated for Cu 50Au50 alloy and compared to the result of XAFS experiment. The molecular dynamics method provided theoretical predictions of nearest neighbor pair separations in other binary alloys, Cu-Pd and Cu-Al for wide range of the concentrations. We also experimentally recovered the diffuse scattering maps for the Cu47.3Au52.7 and Cu85.2Al14.8 alloy.

Equivalence between the Arquès-Walsh sequence formula and the number of connected Feynman diagrams for every perturbation order in the fermionic many-body problem

Science.gov (United States)

Castro, E.

2018-02-01

From the perturbative expansion of the exact Green function, an exact counting formula is derived to determine the number of different types of connected Feynman diagrams. This formula coincides with the Arquès-Walsh sequence formula in the rooted map theory, supporting the topological connection between Feynman diagrams and rooted maps. A classificatory summing-terms approach is used, in connection to discrete mathematical theory.

Bridging the gap between molecular dynamics simulations and phase-field modelling: dynamics of a [NixZr1-x]liquid-Zrcrystal solidification front

International Nuclear Information System (INIS)

Danilov, Denis; Nestler, Britta; Guerdane, Mohammed; Teichler, Helmar

2009-01-01

Results are presented from phase-field modelling and molecular dynamics simulations concerning the relaxation dynamics in a finite-temperature two-phase crystal-liquid sample subjected to an abrupt temperature drop. Relaxation takes place by propagation of the solidification front under formation of a spatially varying concentration profile in the melt. The molecular dynamics simulations are carried out with an interatomic model appropriate for the NiZr alloy system and provide the thermophysical data required for setting up the phase-field simulations. Regarding the concentration profile and velocity of the solidification front, best agreement between the phase-field model and molecular dynamics simulation is obtained when increasing the apparent diffusion coefficients in the phase-field treatment by a factor of four against their molecular dynamics estimates.

Visualizing functional motions of membrane transporters with molecular dynamics simulations.

Science.gov (United States)

Shaikh, Saher A; Li, Jing; Enkavi, Giray; Wen, Po-Chao; Huang, Zhijian; Tajkhorshid, Emad

2013-01-29

Computational modeling and molecular simulation techniques have become an integral part of modern molecular research. Various areas of molecular sciences continue to benefit from, indeed rely on, the unparalleled spatial and temporal resolutions offered by these technologies, to provide a more complete picture of the molecular problems at hand. Because of the continuous development of more efficient algorithms harvesting ever-expanding computational resources, and the emergence of more advanced and novel theories and methodologies, the scope of computational studies has expanded significantly over the past decade, now including much larger molecular systems and far more complex molecular phenomena. Among the various computer modeling techniques, the application of molecular dynamics (MD) simulation and related techniques has particularly drawn attention in biomolecular research, because of the ability of the method to describe the dynamical nature of the molecular systems and thereby to provide a more realistic representation, which is often needed for understanding fundamental molecular properties. The method has proven to be remarkably successful in capturing molecular events and structural transitions highly relevant to the function and/or physicochemical properties of biomolecular systems. Herein, after a brief introduction to the method of MD, we use a number of membrane transport proteins studied in our laboratory as examples to showcase the scope and applicability of the method and its power in characterizing molecular motions of various magnitudes and time scales that are involved in the function of this important class of membrane proteins.

Laser Controlled Molecular Orientation Dynamics

International Nuclear Information System (INIS)

Atabek, O.

2004-01-01

Molecular orientation is a challenging control issue covering a wide range of applications from reactive collisions, high order harmonic generation, surface processing and catalysis, to nanotechnologies. The laser control scenario rests on the following three steps: (i) depict some basic mechanisms producing dynamical orientation; (ii) use them both as computational and interpretative tools in optimal control schemes involving genetic algorithms; (iii) apply what is learnt from optimal control to improve the basic mechanisms. The existence of a target molecular rotational state combining the advantages of efficient and post-pulse long duration orientation is shown. A strategy is developed for reaching such a target in terms of a train of successive short laser pulses applied at predicted time intervals. Each individual pulse imparts a kick to the molecule which orients. Transposition of such strategies to generic systems is now under investigation

Molecular potentials and relaxation dynamics

International Nuclear Information System (INIS)

Karo, A.M.

1981-01-01

The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X 1 Σ + and a 3 Σ + states of LiH, NaH, KH, RbH, and CsH and the X 2 Σ + states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm -1 over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500 0 K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy

Molecular dynamics simulations of solutions at constant chemical potential

Science.gov (United States)

Perego, C.; Salvalaglio, M.; Parrinello, M.

2015-04-01

Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

The 2011 Dynamics of Molecular Collisions Conference

Energy Technology Data Exchange (ETDEWEB)

Nesbitt, David J. [JILA, NIST

2011-07-11

The Dynamics of Molecular Collisions Conference focuses on all aspects of molecular collisions--experimental & theoretical studies of elastic, inelastic, & reactive encounters involving atoms, molecules, ions, clusters, & surfaces--as well as half collisions--photodissociation, photo-induced reaction, & photodesorption. The scientific program for the meeting in 2011 included exciting advances in both the core & multidisciplinary forefronts of the study of molecular collision processes. Following the format of the 2009 meeting, we also invited sessions in special topics that involve interfacial dynamics, novel emerging spectroscopies, chemical dynamics in atmospheric, combustion & interstellar environments, as well as a session devoted to theoretical & experimental advances in ultracold molecular samples. Researchers working inside & outside the traditional core topics of the meeting are encouraged to join the conference. We invite contributions of work that seeks understanding of how inter & intra-molecular forces determine the dynamics of the phenomena under study. In addition to invited oral sessions & contributed poster sessions, the scientific program included a formal session consisting of five contributed talks selected from the submitted poster abstracts. The DMC has distinguished itself by having the Herschbach Medal Symposium as part of the meeting format. This tradition of the Herschbach Medal was first started in the 2007 meeting chaired by David Chandler, based on a generous donation of funds & artwork design by Professor Dudley Herschbach himself. There are two such awards made, one for experimental & one for theoretical contributions to the field of Molecular Collision Dynamics, broadly defined. The symposium is always held on the last night of the meeting & has the awardees are asked to deliver an invited lecture on their work. The 2011 Herschbach Medal was dedicated to the contributions of two long standing leaders in Chemical Physics, Professor

Towards the molecular bases of polymerase dynamics

International Nuclear Information System (INIS)

Chela Flores, J.

1991-03-01

One aspect of the strong relationship that is known to exist between the processes of DNA replication and transcription is manifest in the coupling of the rates of movement of the replication fork (r f ) and RNA polymerase (r t ). We address two issues concerning the largely unexplored area of polymerase dynamics: (i) The validity of an approximate kinematic formula linking r f and r t suggested by experiments in which transcription is initiated in some prokaryotes with the antibiotic streptolydigin, and (ii) What are the molecular bases of the kinematic formula? An analysis of the available data suggests possible molecular bases for polymerase dynamics. In particular, we are led to a hypothesis: In active chromatin r t may depend on the length (λ t ) of the transcript of the primary messenger RNA (pre-mRNA). This new effect is subject to experimental verification. We discuss possible experiments that may be performed in order to test this prediction. (author). Refs, 6 tabs

Dynamical quenching of tunneling in molecular magnets

International Nuclear Information System (INIS)

José Santander, María; Nunez, Alvaro S.; Roldán-Molina, A.; Troncoso, Roberto E.

2015-01-01

It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular magnets by means of radiation in the terahertz range. Our analysis separates the time evolution into slow and fast components thereby obtaining an effective theory for the slow dynamics. This effective theory presents quenching of the tunnel effect, in particular, stands out its difference with the so-called coherent destruction of tunneling. We support our prediction with numerical evidence based on an exact solution of Schrödinger's equation. - Highlights: • Single molecular magnets under rapidly oscillating magnetic fields is studied. • It is shown that this system displays the quenching of tunneling processes. • Our findings provide a control of quantum molecular magnets via terahertz radiation

Dynamical quenching of tunneling in molecular magnets

Energy Technology Data Exchange (ETDEWEB)

José Santander, María, E-mail: maria.jose.noemi@gmail.com [Recursos Educativos Quántica, Santiago (Chile); Departamento de Física, Universidad de Santiago de Chile and CEDENNA, Avda. Ecuador 3493, Santiago (Chile); Nunez, Alvaro S., E-mail: alnunez@dfi.uchile.cl [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Casilla 487-3, Santiago (Chile); Roldán-Molina, A. [Instituto de Física, Pontificia Universidad Católica de Valparaíso, Avenida Universidad 330, Curauma, Valparaíso (Chile); Troncoso, Roberto E., E-mail: r.troncoso.c@gmail.com [Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago 9170124 (Chile); Departamento de Física, Universidad Técnica Federico Santa María, Avenida España 1680, Valparaíso (Chile)

2015-12-15

It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular magnets by means of radiation in the terahertz range. Our analysis separates the time evolution into slow and fast components thereby obtaining an effective theory for the slow dynamics. This effective theory presents quenching of the tunnel effect, in particular, stands out its difference with the so-called coherent destruction of tunneling. We support our prediction with numerical evidence based on an exact solution of Schrödinger's equation. - Highlights: • Single molecular magnets under rapidly oscillating magnetic fields is studied. • It is shown that this system displays the quenching of tunneling processes. • Our findings provide a control of quantum molecular magnets via terahertz radiation.

A stochastic phase-field model determined from molecular dynamics

KAUST Repository

von Schwerin, Erik

2010-03-17

The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

A stochastic phase-field model determined from molecular dynamics

KAUST Repository

von Schwerin, Erik; Szepessy, Anders

2010-01-01

The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

Polygonal-path approximation on the path spaces of quantum mechanical systems: extended Feynman maps

International Nuclear Information System (INIS)

Exner, R.; Kolerov, G.I.

1981-01-01

Various types of polygonal-path approximations appearing in the functional-integration theory are discussed. The uniform approximation is applied to extend the definition of the Feynman maps from our previous paper and to prove consistency of this extension. Relations of the extended Fsub(-i)-map to the Wiener integral are given. In particular, the basic theorem about the sequential Wiener integral by Cameron is improved [ru

Nanopore wall-liquid interaction under scope of molecular dynamics study: Review

Science.gov (United States)

Tsukanov, A. A.; Psakhie, S. G.

2017-12-01

The present review is devoted to the analysis of recent molecular dynamics based on the numerical studies of molecular aspects of solid-fluid interaction in nanoscale channels. Nanopore wall-liquid interaction plays the crucial role in such processes as gas separation, water desalination, liquids decontamination, hydrocarbons and water transport in nano-fractured geological formations. Molecular dynamics simulation is one of the most suitable tools to study molecular level effects occurred in such multicomponent systems. The nanopores are classified by their geometry to four groups: nanopore in nanosheet, nanotube-like pore, slit-shaped nanopore and soft-matter nanopore. The review is focused on the functionalized nanopores in boron nitride nanosheets as novel selective membranes and on the slit-shaped nanopores formed by minerals.

Optimized negative dimensional integration method (NDIM) and multiloop Feynman diagram calculation

International Nuclear Information System (INIS)

Gonzalez, Ivan; Schmidt, Ivan

2007-01-01

We present an improved form of the integration technique known as NDIM (negative dimensional integration method), which is a powerful tool in the analytical evaluation of Feynman diagrams. Using this technique we study a φ 3 +φ 4 theory in D=4-2ε dimensions, considering generic topologies of L loops and E independent external momenta, and where the propagator powers are arbitrary. The method transforms the Schwinger parametric integral associated to the diagram into a multiple series expansion, whose main characteristic is that the argument contains several Kronecker deltas which appear naturally in the application of the method, and which we call diagram presolution. The optimization we present here consists in a procedure that minimizes the series multiplicity, through appropriate factorizations in the multinomials that appear in the parametric integral, and which maximizes the number of Kronecker deltas that are generated in the process. The solutions are presented in terms of generalized hypergeometric functions, obtained once the Kronecker deltas have been used in the series. Although the technique is general, we apply it to cases in which there are 2 or 3 different energy scales (masses or kinematic variables associated to the external momenta), obtaining solutions in terms of a finite sum of generalized hypergeometric series 1 and 2 variables respectively, each of them expressible as ratios between the different energy scales that characterize the topology. The main result is a method capable of solving Feynman integrals, expressing the solutions as hypergeometric series of multiplicity (n-1), where n is the number of energy scales present in the diagram

Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics

International Nuclear Information System (INIS)

Thomas, Jordan W.; Iftimie, Radu; Tuckerman, Mark E.

2004-01-01

Techniques from gauge-field theory are employed to derive an alternative formulation of the Car-Parrinello ab initio molecular-dynamics method that allows maximally localized Wannier orbitals to be generated dynamically as the calculation proceeds. In particular, the Car-Parrinello Lagrangian is mapped onto an SU(n) non-Abelian gauge-field theory and the fictitious kinetic energy in the Car-Parrinello Lagrangian is modified to yield a fully gauge-invariant form. The Dirac gauge-fixing method is then employed to derive a set of equations of motion that automatically maintain orbital locality by restricting the orbitals to remain in the 'Wannier gauge'. An approximate algorithm for integrating the equations of motion that is stable and maintains orbital locality is then developed based on the exact equations of motion. It is shown in a realistic application (64 water molecules plus one hydrogen-chloride molecule in a periodic box) that orbital locality can be maintained with only a modest increase in CPU time. The ability to keep orbitals localized in an ab initio molecular-dynamics calculation is a crucial ingredient in the development of emerging linear scaling approaches

The use of molecular dynamics for the thermodynamic properties of simple and transition metals

International Nuclear Information System (INIS)

Straub, G.K.

1987-04-01

The technique of computer simulation of the molecular dynamics in metallic systems to calculate thermodynamic properties is discussed. The nature of a metal as determined by its electronic structure is used to determine the total adiabatic potential. The effective screened ion-ion interaction can then be used in a molecular dynamics simulation. The method for the construction of a molecular dynamics ensemble, its relation to the canonical ensemble, and the definition of thermodynamic functions from the Helmholtz free energy is given. The method for the analysis of the molecular dynamics results from quasiharmonic lattice dynamics and the decomposition in terms of harmonic and anharmonic contributions is given for solids. For fluid phase metals, procedures for calculating the thermodynamics and determining the constant of entropy are presented. The solid-fluid phase boundary as a function of pressure and temperature is determined using the results of molecular dynamics. Throughout, examples and results for metallic sodium are used. The treatment of the transition metal electronic d-states in terms of an effective pair-wise interaction is also discussed and the phonon dispersion curves of Al, Ni, and Cu are calculated

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

Energy Technology Data Exchange (ETDEWEB)

Cawkwell, M. J., E-mail: cawkwell@lanl.gov; Niklasson, Anders M. N. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Dattelbaum, Dana M. [Weapons Experiments Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2015-02-14

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.

Science.gov (United States)

Cawkwell, M J; Niklasson, Anders M N; Dattelbaum, Dana M

2015-02-14

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

A MOLECULAR-DYNAMICS STUDY OF LECITHIN MONOLAYERS

NARCIS (Netherlands)

AHLSTROM, P; BERENDSEN, HJC

1993-01-01

Two monolayers of didecanoyllecithin at the air-water interface have been studied using molecular dynamics simulations. The model system consisted of two monolayers of 42 lecithin molecules each separated by a roughly 4 nm thick slab of SPC water. The area per lecithin molecule was 0.78 nm(2)

Correlations and symmetry of interactions influence collective dynamics of molecular motors

International Nuclear Information System (INIS)

Celis-Garza, Daniel; Teimouri, Hamid; Kolomeisky, Anatoly B

2015-01-01

Enzymatic molecules that actively support many cellular processes, including transport, cell division and cell motility, are known as motor proteins or molecular motors. Experimental studies indicate that they interact with each other and they frequently work together in large groups. To understand the mechanisms of collective behavior of motor proteins we study the effect of interactions in the transport of molecular motors along linear filaments. It is done by analyzing a recently introduced class of totally asymmetric exclusion processes that takes into account the intermolecular interactions via thermodynamically consistent approach. We develop a new theoretical method that allows us to compute analytically all dynamic properties of the system. Our analysis shows that correlations play important role in dynamics of interacting molecular motors. Surprisingly, we find that the correlations for repulsive interactions are weaker and more short-range than the correlations for the attractive interactions. In addition, it is shown that symmetry of interactions affect dynamic properties of molecular motors. The implications of these findings for motor proteins transport are discussed. Our theoretical predictions are tested by extensive Monte Carlo computer simulations. (paper)

Fuchsia : A tool for reducing differential equations for Feynman master integrals to epsilon form

Science.gov (United States)

Gituliar, Oleksandr; Magerya, Vitaly

2017-10-01

We present Fuchsia - an implementation of the Lee algorithm, which for a given system of ordinary differential equations with rational coefficients ∂x J(x , ɛ) = A(x , ɛ) J(x , ɛ) finds a basis transformation T(x , ɛ) , i.e., J(x , ɛ) = T(x , ɛ) J‧(x , ɛ) , such that the system turns into the epsilon form : ∂xJ‧(x , ɛ) = ɛ S(x) J‧(x , ɛ) , where S(x) is a Fuchsian matrix. A system of this form can be trivially solved in terms of polylogarithms as a Laurent series in the dimensional regulator ɛ. That makes the construction of the transformation T(x , ɛ) crucial for obtaining solutions of the initial system. In principle, Fuchsia can deal with any regular systems, however its primary task is to reduce differential equations for Feynman master integrals. It ensures that solutions contain only regular singularities due to the properties of Feynman integrals. Program Files doi:http://dx.doi.org/10.17632/zj6zn9vfkh.1 Licensing provisions: MIT Programming language:Python 2.7 Nature of problem: Feynman master integrals may be calculated from solutions of a linear system of differential equations with rational coefficients. Such a system can be easily solved as an ɛ-series when its epsilon form is known. Hence, a tool which is able to find the epsilon form transformations can be used to evaluate Feynman master integrals. Solution method: The solution method is based on the Lee algorithm (Lee, 2015) which consists of three main steps: fuchsification, normalization, and factorization. During the fuchsification step a given system of differential equations is transformed into the Fuchsian form with the help of the Moser method (Moser, 1959). Next, during the normalization step the system is transformed to the form where eigenvalues of all residues are proportional to the dimensional regulator ɛ. Finally, the system is factorized to the epsilon form by finding an unknown transformation which satisfies a system of linear equations. Additional comments

Molecular dynamics simulation of impact test

International Nuclear Information System (INIS)

Akahoshi, Y.; Schmauder, S.; Ludwig, M.

1998-01-01

This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

Molecular dynamics simulation of impact test

Energy Technology Data Exchange (ETDEWEB)

Akahoshi, Y. [Kyushu Inst. of Tech., Kitakyushu, Fukuoka (Japan); Schmauder, S.; Ludwig, M. [Stuttgart Univ. (Germany). Staatliche Materialpruefungsanstalt

1998-11-01

This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

One of the many visiting theoreticians, R P Feynman, who gave lectures at CERN during the year

CERN Multimedia

CERN PhotoLab

1970-01-01

Visiting CERN in January was R P Feynman, who has recently been working on strong interaction theory. On 8 January, he packed the lecture theatre, as usual, when he gave a talk on inelastic hadron collisions and is here caught in a typically graphic pose.

Theoretical confirmation of Feynman's hypothesis on the creation of circular vortices in Bose-Einstein condensates: II

Energy Technology Data Exchange (ETDEWEB)

Senatorski, A; Infeld, E [Soltan Institute for Nuclear Studies, Hoza 69, 00-681 Warsaw (Poland)

2004-09-15

In a recent paper (Infeld and Senatorski 2003 J. Phys.: Condens. Matter 15 5865) we confirmed Feynman's hypothesis on how circular vortices can be created from an oppositely polarized linear pair in a Bose-Einstein condensate. This was done by perturbing the original pair numerically, so that a circular vortex (or array of identical circular vortices) was created as a result of reconnection. These circular vortices were then checked against known theoretical relations binding velocities and radii. Agreement to a high degree of accuracy was found. Here in part II, we give examples of the creation of several different vortices from one linear pair. All are checked as above. We also confirm the limit of separation of the line vortices below which mutual attraction, followed by annihilation, prevents the Feynman metamorphosis. Other possible modes of behaviour are illustrated.

Molecular Dynamics Simulations of a Linear Nanomotor Driven by Thermophoretic Forces

DEFF Research Database (Denmark)

Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

Molecular Dynamics of a Linear Nanomotor Driven by Thermophoresis Harvey A. Zambrano1, Jens H. Walther1,2 and Richard L. Jaffe3 1Department of Mechanical Engineering, Fluid Mechanics, Technical University of Denmark, DK-2800 Lyngby, Denmark; 2Computational Science and Engineering Laboratory, ETH...... future molecular machines a complete understanding of the friction forces involved on the transport process at the molecular level have to be addressed.18 In this work we perform Molecular Dynamics (MD) simulations using the MD package FASTTUBE19 to study a molecular linear motor consisting of coaxial...... the valence forces within the CNT using Morse, harmonic angle and torsion potentials.19We include a nonbonded carbon-carbon Lennard-Jones potential to describe the vdW interaction between the carbon atoms within the double wall portion of the system. We equilibrate the system at 300K for 0.1 ns, by coupling...

Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions.

Science.gov (United States)

Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben

2017-08-22

A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.

Molecular dynamics simulation of a phospholipid membrane

NARCIS (Netherlands)

Egberts, Egbert; Marrink, Siewert-Jan; Berendsen, Herman J.C.

We present the results of molecular dynamics (MD) simulations of a phospholipid membrane in water, including full atomic detail. The goal of the simulations was twofold: first we wanted to set up a simulation system which is able to reproduce experimental results and can serve as a model membrane in

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

Energy Technology Data Exchange (ETDEWEB)

Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)

2013-12-21

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

International Nuclear Information System (INIS)

Ji, Pengfei; Zhang, Yuwen; Yang, Mo

2013-01-01

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

Science.gov (United States)

Ji, Pengfei; Zhang, Yuwen; Yang, Mo

2013-12-01

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

Shapiro like steps reveals molecular nanomagnets’ spin dynamics

International Nuclear Information System (INIS)

Abdollahipour, Babak; Abouie, Jahanfar; Ebrahimi, Navid

2015-01-01

We present an accurate way to detect spin dynamics of a nutating molecular nanomagnet by inserting it in a tunnel Josephson junction and studying the current voltage (I-V) characteristic. The spin nutation of the molecular nanomagnet is generated by applying two circularly polarized magnetic fields. We demonstrate that modulation of the Josephson current by the nutation of the molecular nanomagnet’s spin appears as a stepwise structure like Shapiro steps in the I-V characteristic of the junction. Width and heights of these Shapiro-like steps are determined by two parameters of the spin nutation, frequency and amplitude of the nutation, which are simply tuned by the applied magnetic fields

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

DEFF Research Database (Denmark)

Solov'yov, Ilia A.; Korol, Andrei V.; Solov'yov, Andrey V.

-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science...... of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational...... practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational...

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Coe, J D; Yadav, S K; Liu, X-Y; Niklasson, A M N

2015-06-09

The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [Niklasson, Phys. Rev. Lett., 2008, 100, 123004] has been applied to a tight-binding model under the constraint of local charge neutrality to yield microcanonical trajectories with both precise, long-term energy conservation and a reduced number of self-consistent field optimizations at each time step. The extended Lagrangian molecular dynamics formalism restores time reversal symmetry in the propagation of the electronic degrees of freedom, and it enables the efficient and accurate self-consistent optimization of the chemical potential and atomwise potential energy shifts in the on-site elements of the tight-binding Hamiltonian that are required when enforcing local charge neutrality. These capabilities are illustrated with microcanonical molecular dynamics simulations of a small metallic cluster using an sd-valent tight-binding model for titanium. The effects of weak dissipation on the propagation of the auxiliary degrees of freedom for the chemical potential and on-site Hamiltonian matrix elements that is used to counteract the accumulation of numerical noise during trajectories was also investigated.

Electron-nuclear corellations for photoinduced dynamics in molecular dimers

Science.gov (United States)

Kilin, Dmitri S.; Pereversev, Yuryi V.; Prezhdo, Oleg V.

2003-03-01

Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by dynamic reorganization of of inter- and intra- molecular nuclear configuration modelled by quantized nuclear degree of freedom [1]. The dynamics of the electronic population and nuclear coherence is analyzed with help of both numerical solution of the chain of coupled differential equations for mean coordinate, population inversion, electronic-vibrational correlation etc.[2] and by propagating the Gaussian wavepackets in relevant adiabatic potentials. Intriguing results were obtained in the approximation of small energy difference and small change of nuclear equilibrium configuration for excited electronic states. In the limiting case of resonance between electronic states energy difference and frequency of the nuclear mode these results have been justified by comparison to exactly solvable Jaynes-Cummings model. It has been found that the photoinduced processes in dimer are arranged according to their time scales:(i) fast scale of nuclear motion,(ii) intermediate scale of dynamical redistribution of electronic population between excited states as well as growth and dynamics of electronic -nuclear correlation,(iii) slow scale of electronic population approaching to the quasiequilibrium distribution, decay of electronic-nuclear correlation, and diminishing the amplitude of mean coordinate oscillations, accompanied by essential growth of the nuclear coordinate dispersion associated with the overall nuclear wavepacket width. Demonstrated quantum-relaxational features of photoinduced vibronic dinamical processess in molecular dimers are obtained by simple method, applicable to large biological systems with many degrees of freedom. [1] J. A. Cina, D. S. Kilin, T. S. Humble, J. Chem. Phys. (2003) in press. [2] O. V. Prezhdo, J. Chem. Phys. 117, 2995 (2002).

Vectorization, parallelization and implementation of Quantum molecular dynamics codes (QQQF, MONTEV)

Energy Technology Data Exchange (ETDEWEB)

Kato, Kaori [High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan); Kunugi, Tomoaki; Kotake, Susumu; Shibahara, Masahiko

1998-03-01

This report describes parallelization, vectorization and implementation for two simulation codes, Quantum molecular dynamics simulation code QQQF and Photon montecalro molecular dynamics simulation code MONTEV, that have been developed for the analysis of the thermalization of photon energies in the molecule or materials. QQQF has been vectorized and parallelized on Fujitsu VPP and has been implemented from VPP to Intel Paragon XP/S and parallelized. MONTEV has been implemented from VPP to Paragon and parallelized. (author)

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Science.gov (United States)

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

DYNAMIC SURFACE BOUNDARY-CONDITIONS - A SIMPLE BOUNDARY MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

JUFFER, AH; BERENDSEN, HJC

1993-01-01

A simple model for the treatment of boundaries in molecular dynamics simulations is presented. The method involves the positioning of boundary atoms on a surface that surrounds a system of interest. The boundary atoms interact with the inner region and represent the effect of atoms outside the

Molecular dynamics simulations and quantum chemical calculations ...

African Journals Online (AJOL)

Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may ...

Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain

NARCIS (Netherlands)

Periole, Xavier; Vendruscolo, Michele; Mark, Alan E.

2007-01-01

A series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of alpha-spectrin, which were generated by Lindorff Larsen et al. (Nat Struct Mol Biol 2004;11:443-449) using molecular dynamics simulations in which

Droplet spreading driven by van der Waals force: a molecular dynamics study

KAUST Repository

Wu, Congmin

2010-07-07

The dynamics of droplet spreading is investigated by molecular dynamics simulations for two immiscible fluids of equal density and viscosity. All the molecular interactions are modeled by truncated Lennard-Jones potentials and a long-range van der Waals force is introduced to act on the wetting fluid. By gradually increasing the coupling constant in the attractive van der Waals interaction between the wetting fluid and the substrate, we observe a transition in the initial stage of spreading. There exists a critical value of the coupling constant, above which the spreading is pioneered by a precursor film. In particular, the dynamically determined critical value quantitatively agrees with that determined by the energy criterion that the spreading coefficient equals zero. The latter separates partial wetting from complete wetting. In the regime of complete wetting, the radius of the spreading droplet varies with time as R(t) ∼ √t, a behavior also found in molecular dynamics simulations where the wetting dynamics is driven by the short-range Lennard-Jones interaction between liquid and solid. © 2010 IOP Publishing Ltd.

Molecular dynamics simulations of melting behavior of alkane as phase change materials slurry

International Nuclear Information System (INIS)

Rao Zhonghao; Wang Shuangfeng; Wu Maochun; Zhang Yanlai; Li Fuhuo

2012-01-01

Highlights: ► The melting behavior of phase change materials slurry was investigated by molecular dynamics simulation method. ► Four different PCM slurry systems including pure water and water/n-nonadecane composite were constructed. ► Amorphous structure and periodic boundary conditions were used in the molecular dynamics simulations. ► The simulated melting temperatures are very close to the published experimental values. - Abstract: The alkane based phase change materials slurry, with high latent heat storage capacity, is effective to enhance the heat transfer rate of traditional fluid. In this paper, the melting behavior of composite phase change materials slurry which consists of n-nonadecane and water was investigated by using molecular dynamics simulation. Four different systems including pure water and water/n-nonadecane composite were constructed with amorphous structure and periodic boundary conditions. The results showed that the simulated density and melting temperature were very close to the published experimental values. Mixing the n-nonadecane into water decreased the mobility but increased the energy storage capacity of composite systems. To describe the melting behavior of alkane based phase change materials slurry on molecular or atomic scale, molecular dynamics simulation is an effective method.

Magnetic nanoparticles in fluid environment: combining molecular dynamics and Lattice-Boltzmann

Energy Technology Data Exchange (ETDEWEB)

Melenev, Petr, E-mail: melenev@icmm.ru [Ural Federal University, 4, Turgeneva str., 620000 Ekaterinburg (Russian Federation); Institute of Continuous Media Mechanics, 1, Koroleva str., 614013 Perm (Russian Federation)

2017-06-01

Hydrodynamic interactions between magnetic nanoparticles suspended in the Newtonian liquid are accounted for using a combination of the lattice Boltzmann method and molecular dynamics simulations. Nanoparticle is modelled by the system of molecular dynamics material points (which form structure resembles raspberry) coupled to the lattice Boltzmann fluid. The hydrodynamic coupling between the colloids is studied by simulations of the thermo-induced rotational diffusion of two raspberry objects. It was found that for the considered range of model parameters the approaching of the raspberries leads to slight retard of the relaxation process. The presence of the weak magnetic dipolar interaction between the objects leads to modest decrease of the relaxation time and the extent of the acceleration of the diffusion is intensified along with magnetic forces. - Highlights: • The combination of molecular dynamics and lattice Boltzmann method is utilized for the reveal of the role of hydrodynamic interaction in rotational dynamics of colloid particles. • The verification of the model parameters is done based on the comparison with the results of Langevin dynamics. • For the task of free rotational diffusion of the pair of colloid particles the influence of the hydrodynamic interactions on the relaxation time is examined in the case of nonmagnetic particles and at the presence of weak dipolar interaction.

Microsecond atomic-scale molecular dynamics simulations of polyimides

NARCIS (Netherlands)

Lyulin, S.V.; Gurtovenko, A.A.; Larin, S.V.; Nazarychev, V.M.; Lyulin, A.V.

2013-01-01

We employ microsecond atomic-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides. As electrostatic interactions are essential for the polyimides considered, we propose a two-step equilibration protocol that includes long

Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

Directory of Open Access Journals (Sweden)

Dirk-Sören Lühmann

2015-08-01

Full Text Available In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here, we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated π electron system with special regard to localization and spin order. The dynamical time scales of ultracold atom simulators are on the order of milliseconds, which allows for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated π system of the artificial benzene molecule.

Moving contact lines: linking molecular dynamics and continuum-scale modelling.

Science.gov (United States)

Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

2018-05-04

Despite decades of research, the modelling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily-life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide the link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which govern the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modelling, and highlight the opportunities for future developments in this area.

Dynamic combinatorial libraries: from exploring molecular recognition to systems chemistry.

Science.gov (United States)

Li, Jianwei; Nowak, Piotr; Otto, Sijbren

2013-06-26

Dynamic combinatorial chemistry (DCC) is a subset of combinatorial chemistry where the library members interconvert continuously by exchanging building blocks with each other. Dynamic combinatorial libraries (DCLs) are powerful tools for discovering the unexpected and have given rise to many fascinating molecules, ranging from interlocked structures to self-replicators. Furthermore, dynamic combinatorial molecular networks can produce emergent properties at systems level, which provide exciting new opportunities in systems chemistry. In this perspective we will highlight some new methodologies in this field and analyze selected examples of DCLs that are under thermodynamic control, leading to synthetic receptors, catalytic systems, and complex self-assembled supramolecular architectures. Also reviewed are extensions of the principles of DCC to systems that are not at equilibrium and may therefore harbor richer functional behavior. Examples include self-replication and molecular machines.

Estimation of flow stress of radiation induced F/M steels using molecular dynamics and discrete dislocation dynamics approach

International Nuclear Information System (INIS)

More, Ameya; Dutta, B.K.; Durgaprasad, P.V.; Arya, A.K.

2012-01-01

Fe-Cr based Ferritic/Martensitic (F/M) steels are the candidate structural materials for future fusion reactors. In this work, a multi-scale approach comprising atomistic Molecular Dynamics (MD) simulations and Discrete Dislocation Dynamics (DDD) simulations are used to model the effect of irradiation dose on the flow stress of F/M steels. At the atomic scale, molecular dynamics simulations are used to study the dislocation interaction with irradiation induced defects, i.e. voids and He bubbles. Whereas, the DDD simulations are used to estimate the change in flow stress of the material as a result of irradiation hardening. (author)

Molecular dynamics studies of superionic conductors

International Nuclear Information System (INIS)

Rahman, A.; Vashishta, P.

1983-01-01

Structural and dynamical properties of superionic conductors AgI and CuI are studied using molecular dynamics (MD) techniques. The model of these superionic conductors is based on the use of effective pair potentials. To determine the constants in these potentials, cohesive energy and bulk modulus are used as input: in addition one uses notions of ionic size based on the known crystal structure. Salient features of the MD technique are outlined. Methods of treating long range Coulomb forces are discussed in detail. This includes the manner of doing Ewald sum for MD cells of arbitrary shape. Features that can be incorporated to expedite the MD calculations are also discussed. A novel MD technique which allows for a dynamically controlled variation of the shape and size of the MD cell is described briefly. The development of this novel technique has made it possible to study structural phase transitions in superionic conductors. 68 references, 17 figures, 2 tables

Nonequilibrium molecular dynamics theory, algorithms and applications

CERN Document Server

Todd, Billy D

2017-01-01

Written by two specialists with over twenty-five years of experience in the field, this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely, nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code, as well as examining applications for both atomic and molecular fluids. It discusses homogenous and inhomogenous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers the themes of temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogenous shear and elongational flows, response theory and its applications, heat and mass transport algorithms, applications in molecular rheology, highly confined fluids (nanofluidics), the phenomenon of slip and...

Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles

NARCIS (Netherlands)

Marrink, SJ; Mark, AE

2003-01-01

Here, we use coarse grained molecular dynamics (MD) simulations to study the spontaneous aggregation of dipalmitoylphosphatidylcholine (DPPC) lipids into small unilamellar vesicles. We show that the aggregation process occurs on a nanosecond time scale, with bicelles and cuplike vesicles formed at

Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations

NARCIS (Netherlands)

Baoukina, Svetlana; Monticelli, Luca; Marrink, Siewert J.; Tieleman, D. Peter

2007-01-01

We calculated the pressure-area isotherm of a dipalmitoyl-phosphatidylcholine (DPPC) lipid monolayer from molecular dynamics simulations using a coarse-grained molecular model. We characterized the monolayer structure, geometry, and phases directly from the simulations and compared the calculated

Quantum molecular dynamics study of the Su-Schrieffer-Heeger model

NARCIS (Netherlands)

Michielsen, Kristel; Raedt, Hans De

A quantum molecular dynamics technique is presented to compute the static and dynamic properties of a system of fermions coupled to classical degrees of freedom. The method is employed to investigate the properties of the Su-Schrieffer-Heeger model, an electron-phonon model which is often used to

A comparative molecular dynamics study of diffusion of n-decane ...

Indian Academy of Sciences (India)

Administrator

Abstract. Molecular dynamics simulations are reported on the structure and dynamics of n-decane and. 3-methylpentane in zeolite NaY. We have calculated several properties such as the center of mass-center of mass rdf, the end-end distance distribution, bond angle distribution and dihedral angle distribution. We.

Molecular Interactions and Reaction Dynamics in Supercritical Water Oxidation

National Research Council Canada - National Science Library

Johnston, K

1998-01-01

.... From UV-vis spectroscopic measurements and molecular dynamics simulation of chemical equilibria, we have shown that density effects on broad classes of reactions may be explained in terms of changes...

Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

Czech Academy of Sciences Publication Activity Database

Prokop, Alexandr; Vacek, Jaroslav; Michl, Josef

2012-01-01

Roč. 6, č. 3 (2012), s. 1901-1914 ISSN 1936-0851 R&D Projects: GA ČR GA203/09/1802; GA MŠk ME09020 Institutional research plan: CEZ:AV0Z40550506 Keywords : molecular rotors * molecular dynamics * potential energy barriers * friction * intramolecular vibrational redistribution Subject RIV: CC - Organic Chemistry Impact factor: 12.062, year: 2012

Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

International Nuclear Information System (INIS)

Verkhovtsev, A.; Korol, A.V.; Solovyov, A.V.

2017-01-01

We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C 60 fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C 60 fragmentation via preferential C 2 emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C 2 emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C 60 -C 60 collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nano-scale and bio-molecular systems by means of classical molecular dynamics. (authors)

Balancing an accurate representation of the molecular surface in generalized Born formalisms with integrator stability in molecular dynamics simulations

Czech Academy of Sciences Publication Activity Database

Chocholoušová, Jana; Feig, M.

2006-01-01

Roč. 27, č. 6 (2006), s. 719-729 ISSN 0192-8651 Keywords : molecular surface * generalized Born formalisms * molecular dynamic simulations Subject RIV: CC - Organic Chemistry Impact factor: 4.893, year: 2006

Atomic and Molecular Dynamics on and in Superfluid Helium Nanodroplets

Science.gov (United States)

Lehmann, Kevin K.

2003-03-01

Studies of intramolecular and intermolecular dynamics is at the core of Molecular Spectroscopic research several decades. Gas phase, particularly molecular beam, studies have greatly illuminated these processes in isolated molecules, bimolecular collisions, or small covalent and van der Waals complexes. Parallel to this effort have been studies in condensed phases, but there has unfortunately been little intellectual contact between these. The recent development of Helium Nanodropet Isolation Spectroscopy is providing an intellectual bridge between gas phase and condensed phase spectroscopy. While droplets of 10,000 He atoms are effectively a condensed phase, their low temperature ( 0.4 K) and ultralow heat capacities combined with their superfluid state make them an almost ideal matrix in which to study both molecular dynamics, including solute induced relaxations. The nsec times scales for many of the relaxation events, orders of magnitude slower than in classical liquids, results in spectra with unprecedented resolution for the liquid state. In this talk, studies of the Princeton group will be highlighted, with particular emphasis on those for which a combination of theory and experiment have combined to reveal dynamics in this unique Quantum Fluid.

Accelerating convergence of molecular dynamics-based structural relaxation

DEFF Research Database (Denmark)

Christensen, Asbjørn

2005-01-01

We describe strategies to accelerate the terminal stage of molecular dynamics (MD)based relaxation algorithms, where a large fraction of the computational resources are used. First, we analyze the qualitative and quantitative behavior of the QuickMin family of MD relaxation algorithms and explore...

Molecular Dynamics Investigation of Efficient SO₂ Absorption by ...

Indian Academy of Sciences (India)

Ionic liquids are appropriate candidates for the absorption of acid gases such as SO₂. Six anion functionalized ionic liquids with different basicities have been studied for SO₂ absorption capacity by employing quantum chemical calculations and molecular dynamics (MD) simulations. Gas phase quantum calculations ...

DyNet: visualization and analysis of dynamic molecular interaction networks.

Science.gov (United States)

Goenawan, Ivan H; Bryan, Kenneth; Lynn, David J

2016-09-01

: The ability to experimentally determine molecular interactions on an almost proteome-wide scale under different conditions is enabling researchers to move from static to dynamic network analysis, uncovering new insights into how interaction networks are physically rewired in response to different stimuli and in disease. Dynamic interaction data presents a special challenge in network biology. Here, we present DyNet, a Cytoscape application that provides a range of functionalities for the visualization, real-time synchronization and analysis of large multi-state dynamic molecular interaction networks enabling users to quickly identify and analyze the most 'rewired' nodes across many network states. DyNet is available at the Cytoscape (3.2+) App Store (http://apps.cytoscape.org/apps/dynet). david.lynn@sahmri.com Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

Molecular dynamics for irradiation driven chemistry: application to the FEBID process*

Science.gov (United States)

Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

2016-10-01

A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package capable to operate with a large library of classical potentials, many-body force fields and their combinations. IDMD opens a broad range of possibilities for modelling of irradiation driven modifications and chemistry of complex molecular systems ranging from radiotherapy cancer treatments to the modern technologies such as focused electron beam deposition (FEBID). As an example, the new methodology is applied for studying the irradiation driven chemistry caused by FEBID of tungsten hexacarbonyl W(CO)6 precursor molecules on a hydroxylated SiO2 surface. It is demonstrated that knowing the interaction parameters for the fragments of the molecular system arising in the course of irradiation one can reproduce reasonably well experimental observations and make predictions about the morphology and molecular composition of nanostructures that emerge on the surface during the FEBID process.

Self-consistence equations for extended Feynman rules in quantum chromodynamics

International Nuclear Information System (INIS)

Wielenberg, A.

2005-01-01

In this thesis improved solutions for Green's functions are obtained. First the for this thesis essential techniques and concepts of QCD as euclidean field theory are presented. After a discussion of the foundations of the extended approach for the Feynman rules of QCD with a systematic approach for the 4-gluon vertex a modified renormalization scheme for the extended approach is developed. Thereafter the resummation of the Dyson-Schwinger equations (DSE) by the appropriately modified Bethe-Salpeter equation is discussed. Then the leading divergences for the 1-loop graphs of the resummed DSE are determined. Thereafter the equation-of-motion condensate is defined as result of an operator-product expansion. Then the self-consistency equations for the extended approaches are defined and numerically solved. (HSI)

A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

KAUST Repository

Neumann, Philipp

2012-06-01

We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.

Molecular electron recollision dynamics in intense circularly polarized laser pulses

Science.gov (United States)

Bandrauk, André D.; Yuan, Kai-Jun

2018-04-01

Extreme UV and x-ray table top light sources based on high-order harmonic generation (HHG) are focused now on circular polarization for the generation of circularly polarized attosecond pulses as new tools for controlling electron dynamics, such as charge transfer and migration and the generation of attosecond quantum electron currents for ultrafast magneto-optics. A fundamental electron dynamical process in HHG is laser induced electron recollision with the parent ion, well established theoretically and experimentally for linear polarization. We discuss molecular electron recollision dynamics in circular polarization by theoretical analysis and numerical simulation. The control of the polarization of HHG with circularly polarized ionizing pulses is examined and it is shown that bichromatic circularly polarized pulses enhance recollision dynamics, rendering HHG more efficient, especially in molecules because of their nonspherical symmetry. The polarization of the harmonics is found to be dependent on the compatibility of the rotational symmetry of the net electric field created by combinations of bichromatic circularly polarized pulses with the dynamical symmetry of molecules. We show how the field and molecule symmetry influences the electron recollision trajectories by a time-frequency analysis of harmonics. The results, in principle, offer new unique controllable tools in the study of attosecond molecular electron dynamics.

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Vijaykumar, Adithya, E-mail: vijaykumar@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands); van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Bolhuis, Peter G. [van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Rein ten Wolde, Pieter, E-mail: p.t.wolde@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands)

2015-12-07

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

International Nuclear Information System (INIS)

Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

2015-01-01

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level

Human Skin Barrier Structure and Function Analyzed by Cryo-EM and Molecular Dynamics Simulation.

Science.gov (United States)

Lundborg, Magnus; Narangifard, Ali; Wennberg, Christian L; Lindahl, Erik; Daneholt, Bertil; Norlén, Lars

2018-04-24

In the present study we have analyzed the molecular structure and function of the human skin's permeability barrier using molecular dynamics simulation validated against cryo-electron microscopy data from near native skin. The skin's barrier capacity is located to an intercellular lipid structure embedding the cells of the superficial most layer of skin - the stratum corneum. According to the splayed bilayer model (Iwai et al., 2012) the lipid structure is organized as stacked bilayers of ceramides in a splayed chain conformation with cholesterol associated with the ceramide sphingoid moiety and free fatty acids associated with the ceramide fatty acid moiety. However, knowledge about the lipid structure's detailed molecular organization, and the roles of its different lipid constituents, remains circumstantial. Starting from a molecular dynamics model based on the splayed bilayer model, we have, by stepwise structural and compositional modifications, arrived at a thermodynamically stable molecular dynamics model expressing simulated electron microscopy patterns matching original cryo-electron microscopy patterns from skin extremely closely. Strikingly, the closer the individual molecular dynamics models' lipid composition was to that reported in human stratum corneum, the better was the match between the models' simulated electron microscopy patterns and the original cryo-electron microscopy patterns. Moreover, the closest-matching model's calculated water permeability and thermotropic behaviour were found compatible with that of human skin. The new model may facilitate more advanced physics-based skin permeability predictions of drugs and toxicants. The proposed procedure for molecular dynamics based analysis of cellular cryo-electron microscopy data might be applied to other biomolecular systems. Copyright © 2018. Published by Elsevier Inc.

Tight connexion between the Einstein-Podolsky-Rosen non-separability and the non-locality in Feynman's theory of antiparticles

International Nuclear Information System (INIS)

Costa de Beauregard, Olivier

1976-01-01

The Feynman amplitude for the annihilation transition of an electron-positon pair contains the two polarization correlations of the photons respectively characterizing the 0-1-0 and 1-1-0 cascades. The overall system is in general neither P- nor C-, but is PC-invariant [fr

Computational challenges of large-scale, long-time, first-principles molecular dynamics

International Nuclear Information System (INIS)

Kent, P R C

2008-01-01

Plane wave density functional calculations have traditionally been able to use the largest available supercomputing resources. We analyze the scalability of modern projector-augmented wave implementations to identify the challenges in performing molecular dynamics calculations of large systems containing many thousands of electrons. Benchmark calculations on the Cray XT4 demonstrate that global linear-algebra operations are the primary reason for limited parallel scalability. Plane-wave related operations can be made sufficiently scalable. Improving parallel linear-algebra performance is an essential step to reaching longer timescales in future large-scale molecular dynamics calculations

Molecular dynamics study of silver

International Nuclear Information System (INIS)

Akhter, J.I.; Yaldram, K.; Ahmad, W.; Khan, M.K.; Rehman, T.S.

1995-03-01

We present results of molecular dynamics study using the embedded atom potential to examine the equilibrium bulk properties of Ag. We calculate the total energy and the lattice parameters as a function of temperature. From these we determine the specific heat and linear coefficient of thermal expansion. The comparison with experimental results of these two quantities is found to be excellent. We have also calculated the mean square displacement of the atoms in the three directions. As expected because of symmetry the displacements in the three directions are comparable and increase with increasing temperature. (author) 5 figs

Nonlinear dynamics of zigzag molecular chains (in Russian)

DEFF Research Database (Denmark)

Savin, A. V.; Manevitsch, L. I.; Christiansen, Peter Leth

1999-01-01

models (two-dimensional alpha-spiral, polyethylene transzigzag backbone, and the zigzag chain of hydrogen bonds) shows that the zigzag structure essentially limits the soliton dynamics to finite, relatively narrow, supersonic soliton velocity intervals and may also result in that several acoustic soliton......Nonlinear, collective, soliton type excitations in zigzag molecular chains are analyzed. It is shown that the nonlinear dynamics of a chain dramatically changes in passing from the one-dimensional linear chain to the more realistic planar zigzag model-due, in particular, to the geometry...

Stability of molecular dynamics simulations of classical systems

DEFF Research Database (Denmark)

Toxværd, Søren

2012-01-01

The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The investigation is based on the stability of the shadow energy, obtained by including the first term in the asymptotic expansion, and on the exact solution of discrete dynamics for a single harmonic mode. The exact solution of discrete dynamics for a harmonic potential with frequency ω gives a criterion...... for the limit of stability h ⩽ 2/ω. Simulations of the Lennard-Jones system and the viscous Kob-Andersen system show that one can use the limit of stability of the shadow energy or the stability criterion for a harmonic mode on the spectrum of instantaneous frequencies to determine the limit of stability of MD...

Crystal structure and pair potentials: A molecular-dynamics study

Energy Technology Data Exchange (ETDEWEB)

Parrinello, M.; Rahman, A.

1980-10-06

With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

Molecular dynamics simulations and free energy profile of ...

Indian Academy of Sciences (India)

aDepartment of Chemical Engineering, bDepartment of Chemistry, Amirkabir University of Technology,. 15875-4413 ... Lipid bilayers; Paracetamol; free energy; molecular dynamics simulation; membrane. 1. ..... bilayer is less favourable due to the hydrophobic nature .... Orsi M and Essex J W 2010 Soft Matter 6 3797. 54.

Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins

DEFF Research Database (Denmark)

Maragakis, Paul; Lindorff-Larsen, Kresten; Eastwood, Michael P

2008-01-01

. Molecular dynamics (MD) simulation provides a complementary approach to the study of protein dynamics on similar time scales. Comparisons between NMR spectroscopy and MD simulations can be used to interpret experimental results and to improve the quality of simulation-related force fields and integration......A molecular-level understanding of the function of a protein requires knowledge of both its structural and dynamic properties. NMR spectroscopy allows the measurement of generalized order parameters that provide an atomistic description of picosecond and nanosecond fluctuations in protein structure...... methods. However, apparent systematic discrepancies between order parameters extracted from simulations and experiments are common, particularly for elements of noncanonical secondary structure. In this paper, results from a 1.2 micros explicit solvent MD simulation of the protein ubiquitin are compared...

Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

International Nuclear Information System (INIS)

Smith, Kyle K. G.; Rossky, Peter J.; Poulsen, Jens Aage; Cunsolo, A.

2014-01-01

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm −3 ) and (T = 23.0 K, n = 24.61 nm −3 ), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm −1 . At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm −1 para-hydrogen provides a test case for improved approximations to quantum dynamics

Plastic dislocation motion via nonequilibrium molecular and continuum dynamics

International Nuclear Information System (INIS)

Hoover, W.G.; Ladd, A.J.C.; Hoover, N.E.

1980-01-01

The classical two-dimensional close-packed triangular lattice, with nearest-neighbor spring forces, is a convenient standard material for the investigation of dislocation motion and plastic flow. Two kinds of calculations, based on this standard material, are described here: (1) Molecular Dynamics simulations, incorporating adiabatic strains described with the help of Doll's Tensor, and (2) Continuum Dynamics simulations, incorporating periodic boundaries and dislocation interaction through stress-field superposition

Properties of the Feynman-alpha method applied to accelerator-driven subcritical systems.

Science.gov (United States)

Taczanowski, S; Domanska, G; Kopec, M; Janczyszyn, J

2005-01-01

A Monte Carlo study of the Feynman-method with a simple code simulating the multiplication chain, confined to pertinent time-dependent phenomena has been done. The significance of its key parameters (detector efficiency and dead time, k-source and spallation neutrons multiplicities, required number of fissions etc.) has been discussed. It has been demonstrated that this method can be insensitive to properties of the zones surrounding the core, whereas is strongly affected by the detector dead time. In turn, the influence of harmonics in the neutron field and of the dispersion of spallation neutrons has proven much less pronounced.

Atomistic Molecular Dynamics Simulations of Mitochondrial DNA Polymerase γ

DEFF Research Database (Denmark)

Euro, Liliya; Haapanen, Outi; Róg, Tomasz

2017-01-01

of replisomal interactions, and functional effects of patient mutations that do not affect direct catalysis have remained elusive. Here we report the first atomistic classical molecular dynamics simulations of the human Pol γ replicative complex. Our simulation data show that DNA binding triggers remarkable......DNA polymerase γ (Pol γ) is a key component of the mitochondrial DNA replisome and an important cause of neurological diseases. Despite the availability of its crystal structures, the molecular mechanism of DNA replication, the switch between polymerase and exonuclease activities, the site...... changes in the enzyme structure, including (1) completion of the DNA-binding channel via a dynamic subdomain, which in the apo form blocks the catalytic site, (2) stabilization of the structure through the distal accessory β-subunit, and (3) formation of a putative transient replisome-binding platform...

Enhancing protein adsorption simulations by using accelerated molecular dynamics.

Directory of Open Access Journals (Sweden)

Christian Mücksch

Full Text Available The atomistic modeling of protein adsorption on surfaces is hampered by the different time scales of the simulation ([Formula: see text][Formula: see text]s and experiment (up to hours, and the accordingly different 'final' adsorption conformations. We provide evidence that the method of accelerated molecular dynamics is an efficient tool to obtain equilibrated adsorption states. As a model system we study the adsorption of the protein BMP-2 on graphite in an explicit salt water environment. We demonstrate that due to the considerably improved sampling of conformational space, accelerated molecular dynamics allows to observe the complete unfolding and spreading of the protein on the hydrophobic graphite surface. This result is in agreement with the general finding of protein denaturation upon contact with hydrophobic surfaces.

Molecular Dynamics: New Frontier in Personalized Medicine.

Science.gov (United States)

Sneha, P; Doss, C George Priya

2016-01-01

The field of drug discovery has witnessed infinite development over the last decade with the demand for discovery of novel efficient lead compounds. Although the development of novel compounds in this field has seen large failure, a breakthrough in this area might be the establishment of personalized medicine. The trend of personalized medicine has shown stupendous growth being a hot topic after the successful completion of Human Genome Project and 1000 genomes pilot project. Genomic variant such as SNPs play a vital role with respect to inter individual's disease susceptibility and drug response. Hence, identification of such genetic variants has to be performed before administration of a drug. This process requires high-end techniques to understand the complexity of the molecules which might bring an insight to understand the compounds at their molecular level. To sustenance this, field of bioinformatics plays a crucial role in revealing the molecular mechanism of the mutation and thereby designing a drug for an individual in fast and affordable manner. High-end computational methods, such as molecular dynamics (MD) simulation has proved to be a constitutive approach to detecting the minor changes associated with an SNP for better understanding of the structural and functional relationship. The parameters used in molecular dynamic simulation elucidate different properties of a macromolecule, such as protein stability and flexibility. MD along with docking analysis can reveal the synergetic effect of an SNP in protein-ligand interaction and provides a foundation for designing a particular drug molecule for an individual. This compelling application of computational power and the advent of other technologies have paved a promising way toward personalized medicine. In this in-depth review, we tried to highlight the different wings of MD toward personalized medicine. © 2016 Elsevier Inc. All rights reserved.

Molecular dynamics based enhanced sampling of collective variables with very large time steps

Science.gov (United States)

Chen, Pei-Yang; Tuckerman, Mark E.

2018-01-01

Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.

Molecular dynamics simulations of elasto-hydrodynamic lubrication and boundary lubrication for automotive tribology

International Nuclear Information System (INIS)

Washizu, Hitoshi; Sanda, Shuzo; Hyodo, Shi-aki; Ohmori, Toshihide; Nishino, Noriaki; Suzuki, Atsushi

2007-01-01

Friction control of machine elements on a molecular level is a challenging subject in vehicle technology. We describe the molecular dynamics studies of friction in two significant lubrication regimes. As a case of elastohydrodynamic lubrication, we introduce the mechanism of momentum transfer related to the molecular structure of the hydrocarbon fluids, phase transition of the fluids under high pressure, and a submicron thickness simulation of the oil film using a tera-flops computer. For boundary lubrication, the dynamic behavior of water molecules on hydrophilic and hydrophobic silicon surfaces under a shear condition is studied. The dynamic structure of the hydrogen bond network on the hydrophilic surface is related to the low friction of the diamond-like carbon containing silicon (DLC-Si) coating

Absolute measurement of β eff based on Feynman-α experiments and the two-region model in the IPEN/MB-01 research reactor

International Nuclear Information System (INIS)

Kuramoto, Renato Y.R.; Santos, Adimir dos; Jerez, Rogerio; Diniz, Ricardo

2007-01-01

A new methodology for absolute measurement of the effective delayed neutron fraction β eff based on Feynman-α experiments and the two-region model was developed. This method made use of Feynman-α experiments and the two-region model. To examine the present methodology, a series of Feynman-α experiments were conducted at the IPEN/MB-01 research reactor facility. In contrast with other techniques like the slope method, Nelson-number method and 252 Cf-source method, the main advantage of this new methodology is to obtain β eff with the required accuracy and without knowledge of any other parameter. By adopting the present approach, β eff was measured with a 0.67% uncertainty. In addition, the prompt neutron generation time, Λ, and other parameters, was also obtained in an absolute experimental way. In general, the measured parameters are in good agreement with the values found from frequency analysis experiments. The theory-experiment comparison for the β eff measured in this work shows that JENDL3.3 presented the best agreement (within 1%). The reduction of the 235 U thermal yield as proposed by Okajima and Sakurai is completely justified according to the β eff measurements performed in this work

Dynamic analysis of electron density in the course of the internal motion of molecular system

International Nuclear Information System (INIS)

Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

1984-01-01

The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

Molecular dynamic analysis of the structure of dendrimers

Energy Technology Data Exchange (ETDEWEB)

Canetta, E.; Maino, G. E-mail: maino@bologna.enea.it

2004-01-01

We present main results of molecular dynamics simulations that we have carried out in order to investigate structural properties of polyamidoamine (PAMAM) dendrimers. Obtained data confirm the PAMAM dendrimer structure proposed by experiments, performed by means of X-ray scattering (SAXS) and quasi-elastic light scattering (QELS) techniques.

Molecular dynamic analysis of the structure of dendrimers

International Nuclear Information System (INIS)

Canetta, E.; Maino, G.

2004-01-01

We present main results of molecular dynamics simulations that we have carried out in order to investigate structural properties of polyamidoamine (PAMAM) dendrimers. Obtained data confirm the PAMAM dendrimer structure proposed by experiments, performed by means of X-ray scattering (SAXS) and quasi-elastic light scattering (QELS) techniques

Free energy from molecular dynamics with multiple constraints

NARCIS (Netherlands)

den Otter, Wouter K.; Briels, Willem J.

2000-01-01

In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium constant and the reaction rate is the calculation of the free energy as a function of the reaction coordinate. Intuitively the derivative of the free energy is equal to the average force needed to

Molecular Dynamics and Bioactivity of a Novel Mutated Human ...

African Journals Online (AJOL)

Keywords: Parathyroid hormone, Mutation prediction, Molecular dynamics, RANKL/OPG, UAMS-32P cell. Tropical .... PTH1R were used as MD simulation starting points. A full-atom ... Values of RMSD, Rg, and potential energy evaluation ...

Classical molecular dynamics simulation of nuclear fuels

International Nuclear Information System (INIS)

Devanathan, R.; Krack, M.; Bertolus, M.

2015-01-01

Molecular dynamics simulation using forces calculated from empirical potentials, commonly called classical molecular dynamics, is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermomechanical properties. This enables one to obtain insights into fundamental mechanisms governing the behaviour of nuclear fuel, as well as parameters that can be used as inputs for mesoscale models. The interaction potentials used for the force calculations are generated by fitting properties of interest to experimental data and electronic structure calculations (see Chapter 12). We present here the different types of potentials currently available for UO 2 and illustrations of applications to the description of the behaviour of this material under irradiation. The results obtained from the present generation of potentials for UO 2 are qualitatively similar, but quantitatively different. There is a need to refine these existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, develop models that are equipped to handle deviations from stoichiometry, and validate the models and assumptions used. (authors)

Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations

Directory of Open Access Journals (Sweden)

Cedrix J. Dongmo Foumthuim

2018-01-01

Full Text Available Molecular dynamics simulations are used in this work to probe the structural stability and the dynamics of engineered mutants of transthyretin (TTR, i.e., the double mutant F87M/L110M (MT-TTR and the triple mutant F87M/L110M/S117E (3M-TTR, in relation to wild-type. Free energy analysis from end-point simulations and statistical effective energy functions are used to analyze trajectories, revealing that mutations do not have major impact on protein structure but rather on protein association, shifting the equilibria towards dissociated species. The result is confirmed by the analysis of 3M-TTR which shows dissociation within the first 10 ns of the simulation, indicating that contacts are lost at the dimer-dimer interface, whereas dimers (formed by monomers which pair to form two extended β-sheets appear fairly stable. Overall the simulations provide a detailed view of the dynamics and thermodynamics of wild-type and mutant transthyretins and a rationale of the observed effects.

The chaos and order in nuclear molecular dynamics

International Nuclear Information System (INIS)

Srokowski, T.

1995-01-01

The subject of the presented report is role of chaos in scattering processes in the frame of molecular dynamics. In this model, it is assumed that scattering particles (nuclei) consist of not-interacted components as alpha particles or 12 C, 16 O and 20 Ne clusters. The results show such effects as dynamical in stabilities and fractal structure as well as compound nuclei decay and heavy-ion fusion. The goal of the report is to make the reader more familiar with the chaos model and its application to nuclear phenomena. 157 refs, 40 figs

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Science.gov (United States)

Campbell, Timothy; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Ogata, Shuji; Rodgers, Stephen

1999-06-01

Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 Å thick amorphous oxide is formed; this is in excellent agreement with experiments.

Parallel Implementation of Numerical Solution of Few-Body Problem Using Feynman's Continual Integrals

Science.gov (United States)

Naumenko, Mikhail; Samarin, Viacheslav

2018-02-01

Modern parallel computing algorithm has been applied to the solution of the few-body problem. The approach is based on Feynman's continual integrals method implemented in C++ programming language using NVIDIA CUDA technology. A wide range of 3-body and 4-body bound systems has been considered including nuclei described as consisting of protons and neutrons (e.g., 3,4He) and nuclei described as consisting of clusters and nucleons (e.g., 6He). The correctness of the results was checked by the comparison with the exactly solvable 4-body oscillatory system and experimental data.

Integrating atomistic molecular dynamics simulations, experiments and network analysis to study protein dynamics: strength in unity

Directory of Open Access Journals (Sweden)

Elena ePapaleo

2015-05-01

Full Text Available In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

Fermionic molecular dynamics for ground states and collisions of nuclei

International Nuclear Information System (INIS)

Feldmeier, H.; Bieler, K.; Schnack, J.

1994-08-01

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting Fermionic Molecular Dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to Newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. (orig.)

Comparison of MCNP6 and experimental results for neutron counts, Rossi-α, and Feynman-α distributions

International Nuclear Information System (INIS)

Talamo, A.; Gohar, Y.; Sadovich, S.; Kiyavitskaya, H.; Bournos, V.; Fokov, Y.; Routkovskaya, C.

2013-01-01

MCNP6, the general-purpose Monte Carlo N-Particle code, has the capability to perform time-dependent calculations by tracking the time interval between successive events of the neutron random walk. In fixed-source calculations for a subcritical assembly, the zero time value is assigned at the moment the neutron is emitted by the external neutron source. The PTRAC and F8 cards of MCNP allow to tally the time when a neutron is captured by 3 He(n, p) reactions in the neutron detector. From this information, it is possible to build three different time distributions: neutron counts, Rossi-α, and Feynman-α. The neutron counts time distribution represents the number of neutrons captured as a function of time. The Rossi-a distribution represents the number of neutron pairs captured as a function of the time interval between two capture events. The Feynman-a distribution represents the variance-to-mean ratio, minus one, of the neutron counts array as a function of a fixed time interval. The MCNP6 results for these three time distributions have been compared with the experimental data of the YALINA Thermal facility and have been found to be in quite good agreement. (authors)

Emission spectroscopic studies on dynamics of molecular excitation and dissociation by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro

1986-01-01

Emission spectrum by controlled electron impact has been a successful technique for the investigation of molecular dynamics. (1) Molecular excitation. Aromatic molecules give an optical emission similar to fluorescence. However, as is shown by the vibrational structure and the electron energy dependence of benzene emission, its excitation process is not necessarily optical. Some aliphatic molecules also exhibit an emission band at the ultraviolet region. (2) Molecular dissociation. Analysis of the Doppler profile, the threshold energy, the excitation function and the isotope effect of the atomic emission produced in electron-molecule collisions has clarified the dynamics of the molecular dissociation. Especially the Doppler profile has given the translational energy distribution of the fragment atom, which is very useful to disclose the potential energy curve. Its angular dependence has recently found to allow determination of the symmetry of the intermediate excited state and the magnetic sublevel distribution of the fragment atom. These finding has revealed detailed state-to-state dynamics of the molecular dissociation. (author)

Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

International Nuclear Information System (INIS)

Minoshima, Yusuke; Seki, Yusuke; Takayanagi, Toshiyuki; Shiga, Motoyuki