Feynman integral calculus

CERN Document Server

Smirnov, Vladimir A

2006-01-01

The problem of evaluating Feynman integrals over loop momenta has existed from the early days of perturbative quantum field theory. 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. `Feynman Integral Calculus' characterizes the most powerful methods in a systematic way. It concentrates on the methods that have been employed recently for most sophisticated calculations and illustrates them with numerous examples, starting from very simple ones and progressing to nontrivial examples. It also shows how to choose adequate methods and combine them in a non-trivial way. This is a textbook version of the previous book (Evaluating Feynman integrals, STMP 211) of the author. Problems and solutions have been included, Appendix G has been added, more details have been presented, recent publications on evaluating Feynman integrals have been taken into account and the bibliography has been updated.

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,"

Feynman formulae and phase space Feynman path integrals for tau-quantization of some Lévy-Khintchine type Hamilton functions

Energy Technology Data Exchange (ETDEWEB)

Butko, Yana A., E-mail: yanabutko@yandex.ru, E-mail: kinderknecht@math.uni-sb.de [Bauman Moscow State Technical University, 2nd Baumanskaya street, 5, Moscow 105005, Russia and University of Saarland, Postfach 151150, D-66041 Saarbrücken (Germany); Grothaus, Martin, E-mail: grothaus@mathematik.uni-kl.de [University of Kaiserslautern, 67653 Kaiserslautern (Germany); Smolyanov, Oleg G., E-mail: Smolyanov@yandex.ru [Lomonosov Moscow State University, Vorob’evy gory 1, Moscow 119992 (Russian Federation)

2016-02-15

Evolution semigroups generated by pseudo-differential operators are considered. These operators are obtained by different (parameterized by a number τ) procedures of quantization from a certain class of functions (or symbols) defined on the phase space. This class contains Hamilton functions of particles with variable mass in magnetic and potential fields and more general symbols given by the Lévy-Khintchine formula. The considered semigroups are represented as limits of n-fold iterated integrals when n tends to infinity. Such representations are called Feynman formulae. Some of these representations are constructed with the help of another pseudo-differential operator, obtained by the same procedure of quantization; such representations are called Hamiltonian Feynman formulae. Some representations are based on integral operators with elementary kernels; these are called Lagrangian Feynman formulae. Langrangian Feynman formulae provide approximations of evolution semigroups, suitable for direct computations and numerical modeling of the corresponding dynamics. Hamiltonian Feynman formulae allow to represent the considered semigroups by means of Feynman path integrals. In the article, a family of phase space Feynman pseudomeasures corresponding to different procedures of quantization is introduced. The considered evolution semigroups are represented as phase space Feynman path integrals with respect to these Feynman pseudomeasures, i.e., different quantizations correspond to Feynman path integrals with the same integrand but with respect to different pseudomeasures. This answers Berezin’s problem of distinguishing a procedure of quantization on the language of Feynman path integrals. Moreover, the obtained Lagrangian Feynman formulae allow also to calculate these phase space Feynman path integrals and to connect them with some functional integrals with respect to probability measures.

Feynman formulae and phase space Feynman path integrals for tau-quantization of some Lévy-Khintchine type Hamilton functions

International Nuclear Information System (INIS)

Butko, Yana A.; Grothaus, Martin; Smolyanov, Oleg G.

2016-01-01

Evolution semigroups generated by pseudo-differential operators are considered. These operators are obtained by different (parameterized by a number τ) procedures of quantization from a certain class of functions (or symbols) defined on the phase space. This class contains Hamilton functions of particles with variable mass in magnetic and potential fields and more general symbols given by the Lévy-Khintchine formula. The considered semigroups are represented as limits of n-fold iterated integrals when n tends to infinity. Such representations are called Feynman formulae. Some of these representations are constructed with the help of another pseudo-differential operator, obtained by the same procedure of quantization; such representations are called Hamiltonian Feynman formulae. Some representations are based on integral operators with elementary kernels; these are called Lagrangian Feynman formulae. Langrangian Feynman formulae provide approximations of evolution semigroups, suitable for direct computations and numerical modeling of the corresponding dynamics. Hamiltonian Feynman formulae allow to represent the considered semigroups by means of Feynman path integrals. In the article, a family of phase space Feynman pseudomeasures corresponding to different procedures of quantization is introduced. The considered evolution semigroups are represented as phase space Feynman path integrals with respect to these Feynman pseudomeasures, i.e., different quantizations correspond to Feynman path integrals with the same integrand but with respect to different pseudomeasures. This answers Berezin’s problem of distinguishing a procedure of quantization on the language of Feynman path integrals. Moreover, the obtained Lagrangian Feynman formulae allow also to calculate these phase space Feynman path integrals and to connect them with some functional integrals with respect to probability measures

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.

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...

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

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.)

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

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)

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.

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)

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.)

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.

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

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

Looking at the gluon moment of the nucleon with dynamical twisted mass fermions

International Nuclear Information System (INIS)

Alexandrou, Constantia; Cyprus Institute, Nicosia; Drach, Vincent; Wiese, Christian; Hadjiyiannakou, Kyriakos; Jansen, Karl; Deutsches Elektronen-Synchrotron; Kostrzewa, Bartosz

2013-11-01

To understand the structure of hadrons it is important to know the PDF of their constituents, the quarks and gluons. In our work we aim to compute the first moment of the gluon PDF left angle x right angle g for the nucleon. We follow two possible approaches in order to extract the gluon moment: the Feynman-Hellmann theorem and a direct method with smearing of the gluon operator. We present preliminary results computed on 24 3 x 48 lattices for the case where the Feynman-Hellman theorem is used and 32 3 x 64 lattices for the direct method, employing N f =2+1+1 maximally twisted mass fermions.

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...

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

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...

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.).

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.

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.

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)

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.

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

Feynman versus Bakamjian-Thomas in light-front dynamics

International Nuclear Information System (INIS)

Araujo, W.R.B. de; Beyer, M.; Weber, H.J.; Frederico, T.

1999-01-01

We compare the Bakamjian-Thomas (BT) formulation of relativistic few-body systems with light-front field theories that maintain closer contact with Feynman diagrams. We find that Feynman diagrams distinguish Melosh rotations and other kinematical quantities belonging to various composite subsystem frames that correspond to different loop integrals. The BT formalism knows only the rest frame of the whole composite system, where everything is evaluated. (author)

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

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

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...

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

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

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

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.

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.

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.

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

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)

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.)

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...

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.)

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

Molecular physics. Theoretical principles and experimental methods

International Nuclear Information System (INIS)

Demtroeder, W.

2005-01-01

This advanced textbook comprehensively explains important principles of diatomic and polyatomic molecules and their spectra in two separate, distinct parts. The first part concentrates on the theoretical aspects of molecular physics, whereas the second part of the book covers experimental techniques, i.e. laser, Fourier, NMR, and ESR spectroscopies, used in the fields of physics, chemistry, biolog, and material science. Appropriate for undergraduate and graduate students in physics and chemistry with a knowledge of atomic physics and familiar with the basics of quantum mechanics. From the contents: - Electronic States of Molecules, - Rotation, Oscillation and Potential Curves of Diatomic Molecules, - The Spectra of Diatomic Molecules, - Molecule Symmetries and Group Theory, - Rotation and Oscillations of Polyatomic Molecules, - Electronic States of Polyatomic Molecules, - The Spectra of Polyatomic Molecules, - Collapse of the Born-Oppenheimer-Approximation, Disturbances in Molecular Spectra, - Molecules in Disturbing Fields, - Van-der-Waals-Molecules and Cluster, - Experimental Techniques in Molecular Physics. (orig.)

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.

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.

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...

Systematic implementation of implicit regularization for multi-loop Feynman Diagrams

International Nuclear Information System (INIS)

Cherchiglia, Adriano Lana; Sampaio, Marcos; Nemes, Maria Carolina

2011-01-01

Full text: Implicit Regularization (IR) is a candidate to become an invariant framework in momentum space to perform Feynman diagram calculations to arbitrary loop order. The essence of the method is to write the divergences in terms of loop integrals in one internal momentum which do not need to be explicitly evaluated. Moreover it acts in the physical dimension of the theory and gauge invariance is controlled by regularization dependent surface terms which when set to zero define a constrained version of IR (CIR) and deliver gauge invariant amplitudes automatically. Therefore it is in principle applicable to all physical relevant quantum field theories, supersymmetric gauge theories included. A non trivial question is whether we can generalize this program to arbitrary loop order in consonance with locality, unitarity and Lorentz invariance, especially when overlapping divergences occur. In this work we present a systematic implementation of our method that automatically displays the terms to be subtracted by Bogoliubov's recursion formula. Therefore, we achieve a twofold objective: we show that the IR program respects unitarity, locality and Lorentz invariance and we show that our method is consistent since we are able to display the divergent content of a multi-loop amplitude in a well defined set of basic divergent integrals in one internal momentum. We present several examples (from 1-loop to n-loops) using scalar φ 6 3 theory in order to help the reader understand and visualize the essence of the IR program. The choice of a scalar theory does not reduce the generality of the method presented since all other physical theories can be treated within the same strategy after space time and internal algebra are performed. Another result of this contribution is to show that if the surface terms are not set to zero they will contaminate the renormalization group coefficients. Thus, we are forced to adopt CIR which is equivalent to demand momentum routing invariance

Molecular automata assembly: principles and simulation of bacterial membrane construction.

Science.gov (United States)

Lahoz-Beltra, R

1997-01-01

The motivation to understand the basic rules and principles governing molecular self-assembly may be relevant to explain in the context of molecular biology the self-organization and biological functions exhibited within cells. This paper presents a molecular automata model to simulate molecular self-assembly introducing the concept of molecular programming to simulate the biological function or operation performed by an assembled molecular state machine. The method is illustrated modelling Escherichia coli membrane construction including the assembly and operation of ATP synthase as well as the assembly of the bacterial flagellar motor. Flagellar motor operation was simulated using a different approach based on state machine definition used in virtual reality systems. The proposed methodology provides a modelling framework for simulation of biological functions performed by cellular components and other biological systems suitable to be modelled as molecular state machines.

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.)

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

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)

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.

Generalization of the Bogoliubov-Zubarev Theorem for Dynamic Pressure to the Case of Compressibility

Science.gov (United States)

Rudoi, Yu. G.

2018-01-01

We present the motivation, formulation, and modified proof of the Bogoliubov-Zubarev theorem connecting the pressure of a dynamical object with its energy within the framework of a classical description and obtain a generalization of this theorem to the case of dynamical compressibility. In both cases, we introduce the volume of the object into consideration using a singular addition to the Hamiltonian function of the physical object, which allows using the concept of the Bogoliubov quasiaverage explicitly already on a dynamical level of description. We also discuss the relation to the same result known as the Hellmann-Feynman theorem in the framework of the quantum description of a physical object.

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

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''

Variational principle in quantum mechanics

International Nuclear Information System (INIS)

Popiez, L.

1986-01-01

The variational principle in a standard, path integral formulation of quantum mechanics (as proposed by Dirac and Feynman) appears only in the context of a classical limit n to 0 and manifests itself through the method of abstract stationary phase. Symbolically it means that a probability amplitude averaged over trajectories denotes a classical evolution operator for points in a configuration space. There exists, however, the formulation of quantum dynamics in which variational priniple is one of basic postulates. It is explained that the translation between stochastic and quantum mechanics in this case can be understood as in Nelson's stochastic mechanics

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

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.

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.

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

On the superposition principle in interference experiments.

Science.gov (United States)

Sinha, Aninda; H Vijay, Aravind; Sinha, Urbasi

2015-05-14

The superposition principle is usually incorrectly applied in interference experiments. This has recently been investigated through numerics based on Finite Difference Time Domain (FDTD) methods as well as the Feynman path integral formalism. In the current work, we have derived an analytic formula for the Sorkin parameter which can be used to determine the deviation from the application of the principle. We have found excellent agreement between the analytic distribution and those that have been earlier estimated by numerical integration as well as resource intensive FDTD simulations. The analytic handle would be useful for comparing theory with future experiments. It is applicable both to physics based on classical wave equations as well as the non-relativistic Schrödinger equation.

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.

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.

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

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.

First-principles and classical molecular dynamics study of threshold displacement energy in beryllium

Energy Technology Data Exchange (ETDEWEB)

Vladimirov, P.V. [Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, P.O. Box 3640, 76021 Karlsruhe (Germany); Borodin, V.A., E-mail: Borodin_VA@nrcki.ru [National Research Center “Kurchatov Institute”, 123182 Moscow (Russian Federation); NRNU MEPhI, 115409 Moscow (Russian Federation)

2017-02-15

Highlights: • Beryllium is a functional material of future fusion reactors. • The threshold displacement energy by fast particles is studied. • Classical and first principles simulations are used. - Abstract: Beryllium selected as a neutron multiplier material for the tritium breeding blanket of fusion reactor should withstand high doses of fast neutron irradiation. The damage produced by irradiation is usually evaluated assuming that the number of atomic displacements to the threshold displacement energy, E{sub d}, which is considered as an intrinsic material parameter. In this work the value of E{sub d} for hcp beryllium is estimated simultaneously from classical and first-principles molecular dynamics simulations. Quite similar quantitative pictures of defect production are observed in both simulation types, though the predicted displacement threshold values seem to be approximately two times higher in the first-principles approach. We expect that, after more detailed first-principles investigations, this approach can be used for scaling the damage prediction predictions by classical molecular dynamics, opening a way for more consistent calculations of displacement damage in materials.

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 ...

[Principles for molecular identification of traditional Chinese materia medica using DNA barcoding].

Science.gov (United States)

Chen, Shi-Lin; Yao, Hui; Han, Jian-Ping; Xin, Tian-Yi; Pang, Xiao-Hui; Shi, Lin-Chun; Luo, Kun; Song, Jing-Yuan; Hou, Dian-Yun; Shi, Shang-Mei; Qian, Zhong-Zhi

2013-01-01

Since the research of molecular identification of Chinese Materia Medica (CMM) using DNA barcode is rapidly developing and popularizing, the principle of this method is approved to be listed in the Supplement of the Pharmacopoeia of the People's Republic of China. Based on the study on comprehensive samples, the DNA barcoding systems have been established to identify CMM, i.e. ITS2 as a core barcode and psbA-trnH as a complementary locus for identification of planta medica, and COI as a core barcode and ITS2 as a complementary locus for identification of animal medica. This article introduced the principle of molecular identification of CMM using DNA barcoding and its drafting instructions. Furthermore, its application perspective was discussed.

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

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.)

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.

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

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

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…

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.

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

First-principles molecular dynamics study of Al/Alq3 interfaces

Directory of Open Access Journals (Sweden)

Kousuke Takeuchi et al

2007-01-01

Full Text Available We have carried out first-principles molecular dynamics simulations of Al deposition on tris (8-hydroxyquinoline aluminum (Alq3 layers to investigate atomic geometries and electronic properties of Al/Alq3 interfaces. Al atoms were ejected to Alq3 one by one with the kinetic energy of 37.4 kJ/mol, which approximately corresponds to the average kinetic energy of Al at the boiling temperature of metal Al. The first Al atom interacts with two of the three O atoms of meridional Alq3. Following Al atoms interact with Alq3 rather weakly and they tend to aggregate each other to form Al clusters. During the deposition process, Alq3 was not broken and its molecular structure remained essentially intact. At the interface, weak bonds between deposited Al atoms and N and C atoms were formed. The projected density of states (PDOS onto the Alq3 molecular orbitals shows gap states in between the highest occupied molecular orbitals (HOMOs and the lowest unoccupied molecular orbitals (LUMOs, which were experimentally observed by ultraviolet photoelectron spectroscopy (UPS and metastable atom electron spectroscopy (MAES. Our results show that even though the Alq3 molecular structure is retained, weak N–Al and C–Al bonds induce gap states.

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.)

Molecular Orbital Principles of Oxygen-Redox Battery Electrodes.

Science.gov (United States)

Okubo, Masashi; Yamada, Atsuo

2017-10-25

Lithium-ion batteries are key energy-storage devices for a sustainable society. The most widely used positive electrode materials are LiMO 2 (M: transition metal), in which a redox reaction of M occurs in association with Li + (de)intercalation. Recent developments of Li-excess transition-metal oxides, which deliver a large capacity of more than 200 mAh/g using an extra redox reaction of oxygen, introduce new possibilities for designing higher energy density lithium-ion batteries. For better engineering using this fascinating new chemistry, it is necessary to achieve a full understanding of the reaction mechanism by gaining knowledge on the chemical state of oxygen. In this review, a summary of the recent advances in oxygen-redox battery electrodes is provided, followed by a systematic demonstration of the overall electronic structures based on molecular orbitals with a focus on the local coordination environment around oxygen. We show that a π-type molecular orbital plays an important role in stabilizing the oxidized oxygen that emerges upon the charging process. Molecular orbital principles are convenient for an atomic-level understanding of how reversible oxygen-redox reactions occur in bulk, providing a solid foundation toward improved oxygen-redox positive electrode materials for high energy-density batteries.

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.)

Metaphysics of the principle of least action

Science.gov (United States)

Terekhovich, Vladislav

2018-05-01

Despite the importance of the variational principles of physics, there have been relatively few attempts to consider them for a realistic framework. In addition to the old teleological question, this paper continues the recent discussion regarding the modal involvement of the principle of least action and its relations with the Humean view of the laws of nature. The reality of possible paths in the principle of least action is examined from the perspectives of the contemporary metaphysics of modality and Leibniz's concept of essences or possibles striving for existence. I elaborate a modal interpretation of the principle of least action that replaces a classical representation of a system's motion along a single history in the actual modality by simultaneous motions along an infinite set of all possible histories in the possible modality. This model is based on an intuition that deep ontological connections exist between the possible paths in the principle of least action and possible quantum histories in the Feynman path integral. I interpret the action as a physical measure of the essence of every possible history. Therefore only one actual history has the highest degree of the essence and minimal action. To address the issue of necessity, I assume that the principle of least action has a general physical necessity and lies between the laws of motion with a limited physical necessity and certain laws with a metaphysical necessity.

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

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.)

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)

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

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

Hot gauge field properties from the thermal variational principle

International Nuclear Information System (INIS)

Schroeder, Y.; Schulz, H.

1995-10-01

A Feynman-Jensen version of the thermal variational principle is applied to hot gauge fields, abelian as well as nonabelian: scalar electrodynamics (without scalar self-coupling) and the gluon plasma. The perturbatively known self-energies are shown to derive by variation from a free quadratic (''gaussian'') trial Lagrangian. Independence of the covariant gauge fixing parameter is reached (within the order g 2 studies and for scalar ED) after a reformulation of the partition function such that it depends on only even powers of the gauge field. This way, however, the potential non-perturbative power of the calculus seems to be ruined. (orig.)

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

Synthetic Elucidation of Design Principles for Molecular Qubits

Science.gov (United States)

Graham, Michael James

Quantum information processing (QIP) is an emerging computational paradigm with the potential to enable a vast increase in computational power, fundamentally transforming fields from structural biology to finance. QIP employs qubits, or quantum bits, as its fundamental units of information, which can exist in not just the classical states of 0 or 1, but in a superposition of the two. In order to successfully perform QIP, this superposition state must be sufficiently long-lived. One promising paradigm for the implementation of QIP involves employing unpaired electrons in coordination complexes as qubits. This architecture is highly tunable and scalable, however coordination complexes frequently suffer from short superposition lifetimes, or T2. In order to capitalize on the promise of molecular qubits, it is necessary to develop a set of design principles that allow the rational synthesis of complexes with sufficiently long values of T2. In this dissertation, I report efforts to use the synthesis of series of complexes to elucidate design principles for molecular qubits. Chapter 1 details previous work by our group and others in the field. Chapter 2 details the first efforts of our group to determine the impact of varying spin and spin-orbit coupling on T2. Chapter 3 examines the effect of removing nuclear spins on coherence time, and reports a series of vanadyl bis(dithiolene) complexes which exhibit extremely long coherence lifetimes, in excess of the 100 mus threshold for qubit viability. Chapters 4 and 5 form two complimentary halves of a study to determine the exact relationship between electronic spin-nuclear spin distance and the effect of the nuclear spins on T2. Finally, chapter 6 suggests next directions for the field as a whole, including the potential for work in this field to impact the development of other technologies as diverse as quantum sensors and magnetic resonance imaging contrast agents.

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.

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.

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)

Empirical investigation of the ethical reasoning of physicians and molecular biologists – the importance of the four principles of biomedical ethics

Science.gov (United States)

Ebbesen, Mette; Pedersen, Birthe D

2007-01-01

Background This study presents an empirical investigation of the ethical reasoning and ethical issues at stake in the daily work of physicians and molecular biologists in Denmark. The aim of this study was to test empirically whether there is a difference in ethical considerations and principles between Danish physicians and Danish molecular biologists, and whether the bioethical principles of the American bioethicists Tom L. Beauchamp and James F. Childress are applicable to these groups. Method This study is based on 12 semi-structured interviews with three groups of respondents: a group of oncology physicians working in a clinic at a public hospital and two groups of molecular biologists conducting basic research, one group employed at a public university and the other in a private biopharmaceutical company. Results In this sample, the authors found that oncology physicians and molecular biologists employed in a private biopharmaceutical company have the specific principle of beneficence in mind in their daily work. Both groups are motivated to help sick patients. According to the study, molecular biologists explicitly consider nonmaleficence in relation to the environment, the researchers' own health, and animal models; and only implicitly in relation to patients or human subjects. In contrast, considerations of nonmaleficence by oncology physicians relate to patients or human subjects. Physicians and molecular biologists both consider the principle of respect for autonomy as a negative obligation in the sense that informed consent of patients should be respected. However, in contrast to molecular biologists, physicians experience the principle of respect for autonomy as a positive obligation as the physician, in dialogue with the patient, offers a medical prognosis based upon the patients wishes and ideas, mutual understanding, and respect. Finally, this study discloses utilitarian characteristics in the overall conception of justice as conceived by oncology

Empirical investigation of the ethical reasoning of physicians and molecular biologists – the importance of the four principles of biomedical ethics

Directory of Open Access Journals (Sweden)

Ebbesen Mette

2007-10-01

Full Text Available Abstract Background This study presents an empirical investigation of the ethical reasoning and ethical issues at stake in the daily work of physicians and molecular biologists in Denmark. The aim of this study was to test empirically whether there is a difference in ethical considerations and principles between Danish physicians and Danish molecular biologists, and whether the bioethical principles of the American bioethicists Tom L. Beauchamp and James F. Childress are applicable to these groups. Method This study is based on 12 semi-structured interviews with three groups of respondents: a group of oncology physicians working in a clinic at a public hospital and two groups of molecular biologists conducting basic research, one group employed at a public university and the other in a private biopharmaceutical company. Results In this sample, the authors found that oncology physicians and molecular biologists employed in a private biopharmaceutical company have the specific principle of beneficence in mind in their daily work. Both groups are motivated to help sick patients. According to the study, molecular biologists explicitly consider nonmaleficence in relation to the environment, the researchers' own health, and animal models; and only implicitly in relation to patients or human subjects. In contrast, considerations of nonmaleficence by oncology physicians relate to patients or human subjects. Physicians and molecular biologists both consider the principle of respect for autonomy as a negative obligation in the sense that informed consent of patients should be respected. However, in contrast to molecular biologists, physicians experience the principle of respect for autonomy as a positive obligation as the physician, in dialogue with the patient, offers a medical prognosis based upon the patients wishes and ideas, mutual understanding, and respect. Finally, this study discloses utilitarian characteristics in the overall conception of

Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

Science.gov (United States)

McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alán

2013-01-01

We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics. PMID:24062428

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.

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

Schwinger's quantum action principle from Dirac’s formulation through Feynman’s path integrals, the Schwinger-Keldysh method, quantum field theory, to source theory

CERN Document Server

Milton, Kimball A

2015-01-01

Starting from the earlier notions of stationary action principles, these tutorial notes shows how Schwinger’s Quantum Action Principle descended from Dirac’s formulation, which independently led Feynman to his path-integral formulation of quantum mechanics. Part I brings out in more detail the connection between the two formulations, and applications are discussed. Then, the Keldysh-Schwinger time-cycle method of extracting matrix elements is described. Part II will discuss the variational formulation of quantum electrodynamics and the development of source theory.

Schwinger variational principle applied to molecular photoionization

International Nuclear Information System (INIS)

Smith, M.E.

1985-01-01

A method based upon the Schwinger variational principle was developed to study molecular photoionization and electron-molecule scattering. Exact static-exchange solutions to the equations for the continuum orbitals are obtained within the Hartree-Fock approximation; and from these cross sections and angular distributions are derived for both of the above processes. This method was applied to photoionization of the valence levels of three different systems. The first application of this method is a study of the photoionization of the valence levels of NO. Next, vibrationally resolved branching ratios and vibrational state-specific asymmetry parameters for photoionization of the 5sigma level of CO are presented. Finally, a study of the photoionization of the 5sigma level of CO absorbed on a nickel surface is reported. Approximating this system by the linear triatomic molecule NiCO leads to cross sections and angular distributions which are in good agreement with experimental data

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".

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.)

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...

Molecular electronics: insight from first-principles transport simulations.

Science.gov (United States)

Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

2010-01-01

Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect the electronic transport. Here we describe key computational ingredients and discuss these in relation to simulations for scanning tunneling microscopy (STM) experiments with C60 molecules where the experimental geometry is well characterized. We then show how molecular dynamics simulations may be combined with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss calculations of inelastic electron tunnelling spectroscopy as a characterization technique that reveals information about the atomic arrangement and transport channels.

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.

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

Science.gov (United States)

Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

2018-05-14

We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.

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

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.)

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.

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

Optimality principle for the coupled chemical reactions of ATP synthesis and its molecular interpretation

Science.gov (United States)

Nath, Sunil

2018-05-01

Metabolic energy obtained from the coupled chemical reactions of oxidative phosphorylation (OX PHOS) is harnessed in the form of ATP by cells. We experimentally measured thermodynamic forces and fluxes during ATP synthesis, and calculated the thermodynamic efficiency, η and the rate of free energy dissipation, Φ. We show that the OX PHOS system is tuned such that the coupled nonequilibrium processes operate at optimal η. This state does not coincide with the state of minimum Φ but is compatible with maximum Φ under the imposed constraints. Conditions that must hold for species concentration in order to satisfy the principle of optimal efficiency are derived analytically and a molecular explanation based on Nath's torsional mechanism of energy transduction and ATP synthesis is suggested. Differences of the proposed principle with Prigogine's principle are discussed.

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.

First-principles study of the electronic transport properties of the anthraquinone-based molecular switch

Energy Technology Data Exchange (ETDEWEB)

Zhao, P., E-mail: ss_zhaop@ujn.edu.c [School of Science, University of Jinan, Jinan 250022 (China); Liu, D.S. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Department of Physics, Jining University, Qufu 273155 (China); Wang, P.J.; Zhang, Z. [School of Science, University of Jinan, Jinan 250022 (China); Fang, C.F.; Ji, G.M. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China)

2011-02-15

By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinone-based molecular switch. The molecule that comprises the switch can be converted between the hydroquinone (HQ) and anthraquinone (AQ) forms via redox reactions. The transmission spectra of these two forms are remarkably distinctive. Our results show that the current through the HQ form is significantly larger than that through the AQ form, which suggests that this system has attractive potential application in future molecular switch technology.

First-principles study of the electronic transport properties of the anthraquinone-based molecular switch

International Nuclear Information System (INIS)

Zhao, P.; Liu, D.S.; Wang, P.J.; Zhang, Z.; Fang, C.F.; Ji, G.M.

2011-01-01

By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinone-based molecular switch. The molecule that comprises the switch can be converted between the hydroquinone (HQ) and anthraquinone (AQ) forms via redox reactions. The transmission spectra of these two forms are remarkably distinctive. Our results show that the current through the HQ form is significantly larger than that through the AQ form, which suggests that this system has attractive potential application in future molecular switch technology.

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.

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.

First principles molecular dynamics of metal/water interfaces under bias potential

Science.gov (United States)

Pedroza, Luana; Brandimarte, Pedro; Rocha, Alexandre; Fernandez-Serra, Marivi

2014-03-01

Understanding the interaction of the water-metal system at an atomic level is extremely important in electrocatalysts for fuel cells, photocatalysis among other systems. The question of the interface energetics involves a detailed study of the nature of the interactions between water-water and water-substrate. A first principles description of all components of the system is the most appropriate methodology in order to advance understanding of electrochemically processes. In this work we describe, using first principles molecular dynamics simulations, the dynamics of a combined surface(Au and Pd)/water system both in the presence and absence of an external bias potential applied to the electrodes, as one would come across in electrochemistry. This is accomplished using a combination of density functional theory (DFT) and non-equilibrium Green's functions methods (NEGF), thus accounting for the fact that one is dealing with an out-of-equilibrium open system, with and without van der Waals interactions. DOE Early Career Award No. DE-SC0003871.

Basic principles of molecular effects of irradiation.

Science.gov (United States)

Selzer, Edgar; Hebar, Alexandra

2012-02-01

In order to understand the consequences of radiation a thorough understanding of the radiobiological mechanisms of the molecular up to the clinical level is of importance. Radiobiology therefore combines the basic principles of physics as well as biology and medicine and is concerned with the action of radiation from the subcellular level up to the living organism. Topics of interest and relevance are covered in much more broadness as is possible in the short following article in the literature to which the interested reader is referred to. Classical books in this field were written by Steel et al. (1989) as well as by Hall (1994). Topics usually covered by radiobiological reviews are the classification of different types of radiation, cell cycle dependency of radiation effects, types of radiation damage and cell death, dose response curves, measurement of radiation damage, the oxygen effect, relative biological effectiveness, the influence of dose rate, and several other important research areas. This short overview will concentrate on a subset of radiobiological topics of high importance and relative novelty.

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.)

Principles of molecular oncology

National Research Council Canada - National Science Library

Bronchud, Miguel H

2008-01-01

...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

Principles of molecular oncology

National Research Council Canada - National Science Library

Bronchud, Miguel H; Thomas, E. Donnall; Weatherall, D. J; Crowther, D. G

2004-01-01

...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

A 4096-pixel MAPS detector used to investigate the single-electron distribution in a Young–Feynman two-slit interference experiment

Energy Technology Data Exchange (ETDEWEB)

Gabrielli, A. [Istituto Nazionale di Fisica Nucleare, Bologna (Italy); Department of Physics, University of Bologna (Italy); Giorgi, F.M., E-mail: giorgi@bo.infn.it [Istituto Nazionale di Fisica Nucleare, Bologna (Italy); Semprini, N.; Villa, M.; Zoccoli, A. [Istituto Nazionale di Fisica Nucleare, Bologna (Italy); Department of Physics, University of Bologna (Italy); Matteucci, G.; Pozzi, G. [Department of Physics, University of Bologna (Italy); Frabboni, S. [Department of Physics, University of Modena and Reggio Emilia (Italy); CNR-Institute of Nanoscience-S3, Modena (Italy); Gazzadi, G.C. [CNR-Institute of Nanoscience-S3, Modena (Italy)

2013-01-21

A monolithic CMOS detector, made of 4096 active pixels developed for HEP collider experiments, has been used in the Young–Feynman two-slit experiment with single electrons. The experiment has been carried out by inserting two nanometric slits in a transmission electron microscope that provided the electron beam source and the electro-optical lenses for projecting and focusing the interference pattern on the sensor. The fast readout of the sensor, in principle capable to manage up to 10{sup 6} frames per second, allowed to record single-electron frames spaced by several empty frames. In this way, for the first time in a single-electron two-slit experiment, the time distribution of electron arrivals has been measured with a resolution of 165μs. In addition, high statistics samples of single-electron events were collected within a time interval short enough to be compatible with the stability of the system and coherence conditions of the illumination.

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.

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.

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.)

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

Equilibration and analysis of first-principles molecular dynamics simulations of water

Science.gov (United States)

Dawson, William; Gygi, François

2018-03-01

First-principles molecular dynamics (FPMD) simulations based on density functional theory are becoming increasingly popular for the description of liquids. In view of the high computational cost of these simulations, the choice of an appropriate equilibration protocol is critical. We assess two methods of estimation of equilibration times using a large dataset of first-principles molecular dynamics simulations of water. The Gelman-Rubin potential scale reduction factor [A. Gelman and D. B. Rubin, Stat. Sci. 7, 457 (1992)] and the marginal standard error rule heuristic proposed by White [Simulation 69, 323 (1997)] are evaluated on a set of 32 independent 64-molecule simulations of 58 ps each, amounting to a combined cumulative time of 1.85 ns. The availability of multiple independent simulations also allows for an estimation of the variance of averaged quantities, both within MD runs and between runs. We analyze atomic trajectories, focusing on correlations of the Kohn-Sham energy, pair correlation functions, number of hydrogen bonds, and diffusion coefficient. The observed variability across samples provides a measure of the uncertainty associated with these quantities, thus facilitating meaningful comparisons of different approximations used in the simulations. We find that the computed diffusion coefficient and average number of hydrogen bonds are affected by a significant uncertainty in spite of the large size of the dataset used. A comparison with classical simulations using the TIP4P/2005 model confirms that the variability of the diffusivity is also observed after long equilibration times. Complete atomic trajectories and simulation output files are available online for further analysis.

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)

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

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

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.)

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.

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

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.

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%.

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

Energy Technology Data Exchange (ETDEWEB)

Gygi, Francois [Univ. of California, Davis, CA (United States). Dept. of Computer Science; Galli, Giulia [Univ. of Chicago, IL (United States); Schwegler, Eric [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2017-12-03

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solar energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems

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

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

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.

A critique of the molecular target-based drug discovery paradigm based on principles of metabolic control: advantages of pathway-based discovery.

Science.gov (United States)

Hellerstein, Marc K

2008-01-01

Contemporary drug discovery and development (DDD) is dominated by a molecular target-based paradigm. Molecular targets that are potentially important in disease are physically characterized; chemical entities that interact with these targets are identified by ex vivo high-throughput screening assays, and optimized lead compounds enter testing as drugs. Contrary to highly publicized claims, the ascendance of this approach has in fact resulted in the lowest rate of new drug approvals in a generation. The primary explanation for low rates of new drugs is attrition, or the failure of candidates identified by molecular target-based methods to advance successfully through the DDD process. In this essay, I advance the thesis that this failure was predictable, based on modern principles of metabolic control that have emerged and been applied most forcefully in the field of metabolic engineering. These principles, such as the robustness of flux distributions, address connectivity relationships in complex metabolic networks and make it unlikely a priori that modulating most molecular targets will have predictable, beneficial functional outcomes. These same principles also suggest, however, that unexpected therapeutic actions will be common for agents that have any effect (i.e., that complexity can be exploited therapeutically). A potential operational solution (pathway-based DDD), based on observability rather than predictability, is described, focusing on emergent properties of key metabolic pathways in vivo. Recent examples of pathway-based DDD are described. In summary, the molecular target-based DDD paradigm is built on a naïve and misleading model of biologic control and is not heuristically adequate for advancing the mission of modern therapeutics. New approaches that take account of and are built on principles described by metabolic engineers are needed for the next generation of DDD.

Mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon-tetrachloride mixtures II: excited state hydrogen bonding structure and dynamics, infrared emission spectrum, and excited state lifetime.

Science.gov (United States)

Kwac, Kijeong; Geva, Eitan

2012-03-08

We present a mixed quantum-classical molecular dynamics study of the hydrogen-bonding structure and dynamics of a vibrationally excited hydroxyl stretch in methanol/carbon-tetrachloride mixtures. The adiabatic Hamiltonian of the quantum-mechanical hydroxyl is diagonalized on-the-fly to obtain the ground and first-excited adiabatic energy levels and wave functions which depend parametrically on the instantaneous configuration of the classical degrees of freedom. The dynamics of the classical degrees of freedom are determined by Hellmann-Feynman forces obtained by taking the expectation value of the force with respect to the ground or excited vibrational wave functions. Polarizable force fields are used which were previously shown to reproduce the experimental infrared absorption spectrum rather well, for different isotopomers and over a wide composition range [Kwac, K.; Geva, E. J. Phys. Chem. B 2011, 115, 9184]. We show that the agreement of the absorption spectra with experiment can be further improved by accounting for the dependence of the dipole moment derivatives on the configuration of the classical degrees of freedom. We find that the propensity of a methanol molecule to form hydrogen bonds increases upon photoexcitation of its hydroxyl stretch, thereby leading to a sizable red-shift of the corresponding emission spectrum relative to the absorption spectrum. Treating the relaxation from the first excited to the ground state as a nonadiabatic process, and calculating its rate within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, we were able to predict a lifetime which is of the same order of magnitude as the experimental value. The experimental dependence of the lifetime on the transition frequency is also reproduced. Nonlinear mapping relations between the hydroxyl transition frequency and bond length in the excited state and the electric field along the hydroxyl bond axis are established. These mapping relations

Determination of structure and properties of molecular crystals from first principles.

Science.gov (United States)

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be

First-principles molecular dynamics simulation study on electrolytes for use in redox flow battery

Science.gov (United States)

Choe, Yoong-Kee; Tsuchida, Eiji; Tokuda, Kazuya; Ootsuka, Jun; Saito, Yoshihiro; Masuno, Atsunobu; Inoue, Hiroyuki

2017-11-01

Results of first-principles molecular dynamics simulations carried out to investigate structural aspects of electrolytes for use in a redox flow battery are reported. The electrolytes studied here are aqueous sulfuric acid solutions where its property is of importance for dissolving redox couples in redox flow battery. The simulation results indicate that structural features of the acid solutions depend on the concentration of sulfuric acid. Such dependency arises from increase of proton dissociation from sulfuric acid.

First Principles Modelling of Shape Memory Alloys Molecular Dynamics Simulations

CERN Document Server

Kastner, Oliver

2012-01-01

Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices. The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties. The work is rooted in the materials sciences of shape memory alloys and  covers  thermodynamical, micro-mechanical  and crystallographical aspects. It addresses scientists in these research fields and thei...

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)

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

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.

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

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.

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)

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…

Generalized internal multiple imaging (GIMI) using Feynman-like diagrams

KAUST Repository

Zuberi, M. A. H.; Alkhalifah, Tariq Ali

2014-01-01

Single scattering events recorded in surface seismic data do not fully illuminate the subsurface structure, especially if it is complicated. In such cases, multiple internal scatterings (internal multiples) can help improve the illumination. We devise a generalized internal multiple imaging (GIMI) procedure that maps internal multiple energy to their true location with a relatively mild addition to the computational cost. GIMI theory relies heavily on seismic interferometry, which often involves cumbersome algebra, especially when one is dealing with high-order terms in the perturbation series. To make the derivations, and inference of the results easier, we introduce Feynman-like diagrams to represent different terms of the perturbation series (solution to the Lippman–Schwinger equation). The rules we define for the diagrams allow operations like convolution and cross-correlation in the series to be compressed in diagram form. The application of the theory to a double scattering example demonstrates the power of the method.

Generalized internal multiple imaging (GIMI) using Feynman-like diagrams

KAUST Repository

Zuberi, M. A. H.

2014-05-19

Single scattering events recorded in surface seismic data do not fully illuminate the subsurface structure, especially if it is complicated. In such cases, multiple internal scatterings (internal multiples) can help improve the illumination. We devise a generalized internal multiple imaging (GIMI) procedure that maps internal multiple energy to their true location with a relatively mild addition to the computational cost. GIMI theory relies heavily on seismic interferometry, which often involves cumbersome algebra, especially when one is dealing with high-order terms in the perturbation series. To make the derivations, and inference of the results easier, we introduce Feynman-like diagrams to represent different terms of the perturbation series (solution to the Lippman–Schwinger equation). The rules we define for the diagrams allow operations like convolution and cross-correlation in the series to be compressed in diagram form. The application of the theory to a double scattering example demonstrates the power of the method.

Gravitational lensing of the CMB: A Feynman diagram approach

Directory of Open Access Journals (Sweden)

Elizabeth E. Jenkins

2014-09-01

Full Text Available We develop a Feynman diagram approach to calculating correlations of the Cosmic Microwave Background (CMB in the presence of distortions. As one application, we focus on CMB distortions due to gravitational lensing by Large Scale Structure (LSS. We study the Hu–Okamoto quadratic estimator for extracting lensing from the CMB and derive the noise of the estimator up to O(ϕ4 in the lensing potential ϕ. By identifying the diagrams responsible for the previously noted large O(ϕ4 term, we conclude that the lensing expansion does not break down. The convergence can be significantly improved by a reorganization of the ϕ expansion. Our approach makes it simple to obtain expressions for quadratic estimators based on any CMB channel, including many previously unexplored cases. We briefly discuss other applications to cosmology of this diagrammatic approach, such as distortions of the CMB due to patchy reionization, or due to Faraday rotation from primordial axion fields.

New results for algebraic tensor reduction of Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Fleischer, Jochem [Bielefeld Univ. (Germany). Fakultaet fuer Physik; Riemann, Tord [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Yundin, Valery [Copenhagen Univ. (Denmark). Niels Bohr International Academy and Discovery Center

2012-02-15

We report on some recent developments in algebraic tensor reduction of one-loop Feynman integrals. For 5-point functions, an efficient tensor reduction was worked out recently and is now available as numerical C++ package, PJFry, covering tensor ranks until five. It is free of inverse 5- point Gram determinants and inverse small 4-point Gram determinants are treated by expansions in higher-dimensional 3-point functions. By exploiting sums over signed minors, weighted with scalar products of chords (or, equivalently, external momenta), extremely efficient expressions for tensor integrals contracted with external momenta were derived. The evaluation of 7-point functions is discussed. In the present approach one needs for the reductions a (d +2)-dimensional scalar 5-point function in addition to the usual scalar basis of 1- to 4-point functions in the generic dimension d=4-2{epsilon}. When exploiting the four-dimensionality of the kinematics, this basis is sufficient. We indicate how the (d+2)-dimensional 5-point function can be evaluated. (orig.)

New results for algebraic tensor reduction of Feynman integrals

International Nuclear Information System (INIS)

Fleischer, Jochem; Yundin, Valery

2012-02-01

We report on some recent developments in algebraic tensor reduction of one-loop Feynman integrals. For 5-point functions, an efficient tensor reduction was worked out recently and is now available as numerical C++ package, PJFry, covering tensor ranks until five. It is free of inverse 5- point Gram determinants and inverse small 4-point Gram determinants are treated by expansions in higher-dimensional 3-point functions. By exploiting sums over signed minors, weighted with scalar products of chords (or, equivalently, external momenta), extremely efficient expressions for tensor integrals contracted with external momenta were derived. The evaluation of 7-point functions is discussed. In the present approach one needs for the reductions a (d +2)-dimensional scalar 5-point function in addition to the usual scalar basis of 1- to 4-point functions in the generic dimension d=4-2ε. When exploiting the four-dimensionality of the kinematics, this basis is sufficient. We indicate how the (d+2)-dimensional 5-point function can be evaluated. (orig.)

Magnetic materials at finite temperatures: thermodynamics and combined spin and molecular dynamics derived from first principles calculations

International Nuclear Information System (INIS)

Eisenbach, Markus; Perera, Meewanage Dilina N.; Landau, David P; Nicholson, Don M.; Yin, Junqi; Brown, Greg

2015-01-01

We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles-derived simulations.

First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

Science.gov (United States)

Perger, Warren; Zhao, Jijun

2005-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

The Feynman lectures on physics

International Nuclear Information System (INIS)

Feynman, R.P.

1979-01-01

This set of lectures tries to elucidate from the beginning those features of the quantum mechanics which are most general. The first lectures tackle head on the ideas of a probability amplitude, the interference of amplitudes, the abstract notion of a state, and the superposition and resolution of states - and the Dirac notation is used from the start. In each instance the ideas are introduced together with a detailed discussion of some specific examples - to try to make the physical ideas as real as possible. The time dependence of states including states of definite energy comes next, and the ideas are applied at once to the study of two-state systems. A detailed discussion of the ammonia maser provides the framework for the introduction to radiation absorption and induced transitions. The lectures then go on to consider more complex systems, leading to a discussion of the propagation of electrons in a crystal, and to a rather complete treatment of the quantum mechanics of angular momentum. Our introduction to quantum mechanics ends in Chapter 20 with a discussion of the Schroedinger wave function, its differential equation, and the solution for the hydrogen atom. The last Chapter of this volume is not intended to be a part of the 'course.' It is a 'seminar' on superconductivity and was given in the spirit of some of the entertainment lectures of the first two volumes, with the intent of opening to the students a broader view of the relation of what they were learning to the general culture of physics. Feynman's 'epilogue' serves as the period to the three-volume series [fr

Comparison of MCNP6 and experimental results for neutron counts, Rossi-{alpha}, and Feynman-{alpha} distributions

Energy Technology Data Exchange (ETDEWEB)

Talamo, A.; Gohar, Y. [Argonne National Laboratory, 9700 S. Cass Ave., Lemont, IL 60439 (United States); Sadovich, S.; Kiyavitskaya, H.; Bournos, V.; Fokov, Y.; Routkovskaya, C. [Joint Institute for Power and Nuclear Research-Sosny, 99 Academician A.K. Krasin Str., Minsk 220109 (Belarus)

2013-07-01

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 {sup 3}He(n, p) reactions in the neutron detector. From this information, it is possible to build three different time distributions: neutron counts, Rossi-{alpha}, and Feynman-{alpha}. 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)

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

Science.gov (United States)

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-01

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Automatic numerical integration methods for Feynman integrals through 3-loop

International Nuclear Information System (INIS)

De Doncker, E; Olagbemi, O; Yuasa, F; Ishikawa, T; Kato, K

2015-01-01

We give numerical integration results for Feynman loop diagrams through 3-loop such as those covered by Laporta [1]. The methods are based on automatic adaptive integration, using iterated integration and extrapolation with programs from the QUADPACK package, or multivariate techniques from the ParInt package. The Dqags algorithm from QuadPack accommodates boundary singularities of fairly general types. PARINT is a package for multivariate integration layered over MPI (Message Passing Interface), which runs on clusters and incorporates advanced parallel/distributed techniques such as load balancing among processes that may be distributed over a network of nodes. Results are included for 3-loop self-energy diagrams without IR (infra-red) or UV (ultra-violet) singularities. A procedure based on iterated integration and extrapolation yields a novel method of numerical regularization for integrals with UV terms, and is applied to a set of 2-loop self-energy diagrams with UV singularities. (paper)

Quantum leap from Dirac and Feynman, across the universe, to human body and mind

CERN Document Server

Ivancevic, Vladimir G

2008-01-01

This is a unique 21st-century monograph that reveals a basic, yet deep understanding of the universe, as well as the human mind and body - all from the perspective of quantum mechanics and quantum field theory.This book starts with both non-mathematical and mathematical preliminaries. It presents the basics of both non-relativistic and relativistic quantum mechanics, and introduces Feynman path integrals and their application to quantum fields and string theory, as well as some non-quantum applications. It then describes the quantum universe in the form of loop quantum gravity and quantum cosm

Oxidation of InP nanowires: a first principles molecular dynamics study.

Science.gov (United States)

Berwanger, Mailing; Schoenhalz, Aline L; Dos Santos, Cláudia L; Piquini, Paulo

2016-11-16

InP nanowires are candidates for optoelectronic applications, and as protective capping layers of III-V core-shell nanowires. Their surfaces are oxidized under ambient conditions which affects the nanowire physical properties. The majority of theoretical studies of InP nanowires, however, do not take into account the oxide layer at their surfaces. In this work we use first principles molecular dynamics electronic structure calculations to study the first steps in the oxidation process of a non-saturated InP nanowire surface as well as the properties of an already oxidized surface of an InP nanowire. Our calculations show that the O 2 molecules dissociate through several mechanisms, resulting in incorporation of O atoms into the surface layers. The results confirm the experimental observation that the oxidized layers become amorphous but the non-oxidized core layers remain crystalline. Oxygen related bonds at the oxidized layers introduce defective levels at the band gap region, with greater contributions from defects involving In-O and P-O bonds.

Critical exponents predicted by grouping of Feynman diagrams in φ4 model

International Nuclear Information System (INIS)

Kaupuzs, J.

2001-01-01

Different perturbation theory treatments of the Ginzburg-Landau phase transition model are discussed. This includes a criticism of the perturbative renormalization group (RG) approach and a proposal of a novel method providing critical exponents consistent with the known exact solutions in two dimensions. The usual perturbation theory is reorganized by appropriate grouping of Feynman diagrams of φ 4 model with O(n) symmetry. As a result, equations for calculation of the two-point correlation function are obtained which allow to predict possible exact values of critical exponents in two and three dimensions by proving relevant scaling properties of the asymptotic solution at (and near) the criticality. The new values of critical exponents are discussed and compared to the results of numerical simulations and experiments. (orig.)

Generalized conditions for the distributional zero-mass limit of renormalized Feynman amplitudes in Minkowski space

International Nuclear Information System (INIS)

Manoukian, E.B.

1986-01-01

Generalized conditions (rules) are set up for the existence of the distributional zero-mass limit of renormalized Feynman amplitudes in Minkowski space. These rules are generalizations of rules that have been set up earlier by us and hence are applicable to a larger class of graphs. The study is very general as the vanishing masses are led to vanish at different rates. All subtractions of renormalization are carried out directly in momentum space, about the origin, with the degree of divergence of a subtraction coinciding with the dimensionality of the corresponding subdiagram

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

Science.gov (United States)

Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A.; Bernardi, Marco

2018-03-01

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100 -300 K , and we can predict its temperature dependence with high accuracy. We show that scattering between intermolecular phonons and holes regulates the mobility, though intramolecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our paper provides a quantitative and rigorous framework to compute charge transport in organic crystals and is a first step toward reconciling band theory and carrier hopping computational methods.

Teaching molecular genetics: Chapter 1--Background principles and methods of molecular biology.

Science.gov (United States)

Knoers, Nine V A M; Monnens, Leo A H

2006-02-01

In this first chapter of the series "Teaching molecular genetics," an introduction to molecular genetics is presented. We describe the structure of DNA and genes and explain in detail the central dogma of molecular biology, that is, the flow of genetic information from DNA via RNA to polypeptide (protein). In addition, several basic and frequently used general molecular tools, such as restriction enzymes, Southern blotting, DNA amplification and sequencing are discussed, in order to lay the foundations for the forthcoming chapters.

A newly designed multichannel scaling system: Validated by Feynman-α experiment in EHWZPR

Energy Technology Data Exchange (ETDEWEB)

Arkani, Mohammad, E-mail: markani@aeoi.org.ir; Mataji-Kojouri, Naimeddin

2016-08-15

Highlights: • An embedded measuring system with enhanced operational capabilities is introduced to the scientists. • The design is low cost and reprogrammable. • The system design is dedicated to multi-detector experiments with huge data collection. • Non count loss effect Feynman-α experiment is performed in EHWZPR. • The results is compared with endogenous/inherent pulsed neutron source experiment. - Abstract: In this work, an embedded multi-input multi-million-channel MCS in a newly design is constructed for multi-detector experimental research applications. Important characteristics of the system are possible to be tuned based on experimental case studies utilizing the reprogrammable nature of the silicon. By means of differentiation of the integrated counts registered in memory, this system is featured as a zero channel advance time measuring tool ideal for experiments on time correlated random processes. Using this equipment, Feynman-α experiment is performed in Esfahan Heavy Water Zero Power Reactor (EHWZPR) utilizing three different in-core neutron detectors. One million channel data is collected by the system in 5 ms gate time from each neutron detector simultaneously. As heavy water moderated reactors are significantly slow systems, a huge number of data channels is required to be collected. Then, by making in use of bunching method, the data is analyzed and prompt neutron decay constant of the system is estimated for each neutron detector positioned in the core. The results are compared with the information provided by endogenous pulsed neutron source experiment and a good agreement is seen within the statistical uncertainties of the results. This equipment makes further research in depth possible in a range of stochastic experiments in nuclear physics such as cross correlation analysis of multi-detector experiments.

Teaching molecular genetics: Chapter 1--Background principles and methods of molecular biology.

NARCIS (Netherlands)

Knoers, N.V.A.M.; Monnens, L.A.H.

2006-01-01

In this first chapter of the series "Teaching molecular genetics," an introduction to molecular genetics is presented. We describe the structure of DNA and genes and explain in detail the central dogma of molecular biology, that is, the flow of genetic information from DNA via RNA to polypeptide

Studying the Puzzle of the Pion Nucleon Sigma Term

Science.gov (United States)

Kane, Christopher; Lin, Huey-Wen

2017-09-01

The pion nucleon sigma term (σπN) is a fundamental parameter of QCD and is integral in the experimental search for dark matter particles as it is used to calculate the cross section of interactions between potential dark matter candidates and nucleons. Recent calculations of this term from lattice-QCD data disagree with calculations done using phenomenological data. This disparity is large enough to cause concern in the dark matter community as it would change the constraints on their experiments. We investigate one potential source of this disparity by studying the flavor dependence on LQCD data used to calculate σπN. To calculate σπN, we study the nucleon mass dependence on the pion mass and implement the Hellmann-Feynman Theorem. Previous calculations only consider LQCD data that accounted for 2 and 3 of the lightest quarks in the quark sea. We extend this study by using new high statistic data that considers 2, 3, and 4 quarks in the quark sea to see if the exclusion of the heavier quarks can account for this disparity. National Science Foundation.

Origin of the Magnus force on a vortex in fermion superfluids and superconductors

International Nuclear Information System (INIS)

Simanek, E.

1995-01-01

Starting from the time-dependent version of the Feynman-Hellmann theorem, the Magnus force acting on a vortex in fermion superfluid is expressed via the adiabatic curvature over the space of vortex positions. With use of the Bogoliubov--de Gennes approximation, the Magnus force in a homogeneous superfluid at T=0 is shown to originate from virtual transitions between the lowest quasiparticle core bound states. Nonadiabatic corrections to the curvature are obtained to second order in vortex velocity. The adiabatic approximation is shown to break down at a critical velocity equal to the vortex velocity in the first Landau level. The effect of elastic scattering on the Magnus force is discussed in terms of the relaxation-time approximation. It is suggested that this approximation is appropriate only for a large-scale vortex motion. In this case, the effective Magnus force is drastically reduced when the elastic-scattering rate exceeds the core excitation frequency. We conjecture that quantum vortex tunneling is governed by a local Magnus force obtained from the Berry phase approach

Measurement of Feynman-x spectra of photons and neutrons in the very forward direction in deep-inelastic scattering at HERA

Energy Technology Data Exchange (ETDEWEB)

Andreev, V.; Belousov, A.; Fomenko, A.; Gogitidze, N.; Lebedev, A.; Malinovski, E.; Rusakov, S.; Vazdik, Y. [Lebedev Physical Institute, Moscow (Russian Federation); Baghdasaryan, A.; Zohrabyan, H. [Yerevan Physics Institute, Yerevan (Armenia); Begzsuren, K.; Ravdandorj, T.; Tseepeldorj, B. [Institute of Physics and Technology of the Mongolian Academy of Sciences, Ulaanbaatar (Mongolia); Belov, P.; Brinkmann, M.; Britzger, D.; Campbell, A.J.; Dodonov, V.; Eckerlin, G.; Elsen, E.; Fleischer, M.; Gayler, J.; Ghazaryan, S.; Glazov, A.; Gouzevitch, M.; Haidt, D.; Kleinwort, C.; Krueger, K.; Levonian, S.; Lipka, K.; List, B.; List, J.; Lobodzinski, B.; Meyer, A.B.; Meyer, J.; Niebuhr, C.; Olsson, J.E.; Ozerov, D.; Pahl, P.; Petrukhin, A.; Pirumov, H.; Pitzl, D.; Placakyte, R.; Radescu, V.; Schmitt, S.; Sefkow, F.; Shushkevich, S.; South, D.; Steder, M.; Wuensch, E. [DESY, Hamburg (Germany); Boudry, V.; Specka, A. [LLR, Ecole Polytechnique, CNRS/IN2P3, Palaiseau (France); Brandt, G. [Oxford University, Department of Physics, Oxford (United Kingdom); Brisson, V.; Jacquet, M.; Pascaud, C.; Zhang, Z.; Zomer, F. [LAL, Universite Paris-Sud, CNRS/IN2P3, Orsay (France); Buniatyan, A.; Huber, F.; Sauter, M.; Schoening, A. [Universitaet Heidelberg, Physikalisches Institut, Heidelberg (Germany); Bylinkin, A.; Bystritskaya, L.; Fedotov, A.; Rostovtsev, A. [Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); Cantun Avila, K.B.; Contreras, J.G. [CINVESTAV, Departamento de Fisica Aplicada, Merida, Yucatan (Mexico); Ceccopieri, F.; Favart, L.; Grebenyuk, A.; Hreus, T.; Janssen, X.; Roosen, R.; Mechelen, P. van [Brussels and Universiteit Antwerpen, Inter-University Institute for High Energies ULB-VUB, Antwerp (Belgium); Cerny, K.; Pokorny, B.; Polifka, R.; Salek, D.; Valkarova, A.; Zacek, J.; Zlebcik, R. [Charles University, Faculty of Mathematics and Physics, Prague (Czech Republic); Chekelian, V.; Grindhammer, G.; Kiesling, C. [Max-Planck-Institut fuer Physik, Munich (Germany); Dainton, J.B.; Gabathuler, E.; Greenshaw, T.; Klein, M.; Kostka, P.; Kretzschmar, J.; Laycock, P.; Maxfield, S.J.; Mehta, A.; Patel, G.D. [University of Liverpool, Department of Physics, Liverpool (United Kingdom); Daum, K.; Meyer, H. [Fachbereich C, Universitaet Wuppertal, Wuppertal (Germany); Diaconu, C.; Hoffmann, D.; Sauvan, E.; Vallee, C. [CPPM, Aix-Marseille Univ, CNRS/IN2P3, Marseille (France); Dobre, M.; Rotaru, M. [National Institute for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania); Dossanov, A. [Universitaet Hamburg, Institut fuer Experimentalphysik, Hamburg (Germany); Max-Planck-Institut fuer Physik, Munich (Germany); Egli, S.; Horisberger, R. [Paul Scherrer Institut, Villigen (Switzerland); Feltesse, J.; Perez, E.; Schoeffel, L. [CEA, DSM/Irfu, CE-Saclay, Gif-sur-Yvette (France); Ferencei, J. [Slovak Academy of Sciences, Institute of Experimental Physics, Kosice (Slovakia); Goerlich, L.; Mikocki, S.; Nowak, G.; Sopicki, P.; Turnau, J. [Institute for Nuclear Physics, Cracow (Poland); Grab, C. [Institut fuer Teilchenphysik, ETH, Zurich (Switzerland); Henderson, R.C.W. [University of Lancaster, Department of Physics, Lancaster (United Kingdom); Herbst, M.; Schultz-Coulon, H.C. [Kirchhoff-Institut fuer Physik, Universitaet Heidelberg, Heidelberg (Germany); Hladky, J.; Reimer, P. [Academy of Sciences of the Czech Republic, Institute of Physics, Prague (Czech Republic); Jung, H. [Brussels and Universiteit Antwerpen, Inter-University Institute for High Energies ULB-VUB, Antwerp (Belgium); DESY, Hamburg (Germany); Kapichine, M.; Lytkin, L.; Morozov, A.; Spaskov, V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Kogler, R.; Nowak, K. [Universitaet Hamburg, Institut fuer Experimentalphysik, Hamburg (Germany); Landon, M.P.J.; Rizvi, E.; Traynor, D. [University of London, School of Physics and Astronomy, Queen Mary, London (GB); Lange, W.; Naumann, T. [DESY, Zeuthen (DE); Martyn, H.U. [I. Physikalisches Institut der RWTH, Aachen (DE); Mueller, K.; Robmann, P.; Straumann, U.; Truoel, P. [Physik-Institut der Universitaet Zuerich, Zurich (CH); Newman, P.R.; Thompson, P.D. [School of Physics and Astronomy, University of Birmingham, Birmingham (GB); Picuric, I.; Raicevic, N. [University of Montenegro, Faculty of Science, Podgorica (ME); Povh, B. [Max-Planck-Institut fuer Kernphysik, Heidelberg (DE); Sankey, D.P.C. [STFC, Rutherford Appleton Laboratory, Didcot, Oxfordshire (GB); Soloviev, Y. [DESY, Hamburg (DE); Lebedev Physical Institute, Moscow (RU); Stella, B. [Dipartimento di Fisica Universita di Roma Tre (IT); INFN Roma 3, Rome (IT); Sykora, T. [Brussels and Universiteit Antwerpen, Inter-University Institute for High Energies ULB-VUB, Antwerp (BE); Charles University, Faculty of Mathematics and Physics, Prague (CZ); Tsakov, I. [Institute for Nuclear Research and Nuclear Energy, Sofia (BG); Wegener, D. [Institut fuer Physik, TU Dortmund, Dortmund (DE); Collaboration: H1 Collaboration

2014-06-15

Measurements of normalised cross sections for the production of photons and neutrons at very small angles with respect to the proton beam direction in deep-inelastic ep scattering at HERA are presented as a function of the Feynman variable x{sub F} and of the centre-of-mass energy of the virtual photon-proton system W. The data are taken with the H1 detector in the years 2006 and 2007 and correspond to an integrated luminosity of 131 pb{sup -1}. The measurement is restricted to photons and neutrons in the pseudorapidity range η > 7.9 and covers the range of negative four momentum transfer squared at the positron vertex 6 < Q{sup 2} < 100 GeV{sup 2}, of inelasticity 0.05 < y < 0.6 and of 70 < W < 245 GeV. To test the Feynman scaling hypothesis the W dependence of the x{sub F} dependent cross sections is investigated. Predictions of deep-inelastic scattering models and of models for hadronic interactions of high energy cosmic rays are compared to the measured cross sections. (orig.)

Equivalence between the real-time Feynman histories and the quantum-shutter approaches for the 'passage time' in tunneling

International Nuclear Information System (INIS)

Garcia-Calderon, Gaston; Villavicencio, Jorge; Yamada, Norifumi

2003-01-01

We show the equivalence of the functions G p (t) and vertical bar Ψ(d,t) vertical bar 2 for the 'passage time' in tunneling. The former, obtained within the framework of the real-time Feynman histories approach to the tunneling time problem, uses the Gell-Mann and Hartle's decoherence functional, and the latter involves an exact analytical solution to the time-dependent Schroedinger equation for cutoff initial waves

Salecker-Wigner-Peres clock, Feynman paths, and a tunneling time that should not exist

Science.gov (United States)

Sokolovski, D.

2017-08-01

The Salecker-Wigner-Peres (SWP) clock is often used to determine the duration a quantum particle is supposed to spend in a specified region of space Ω . By construction, the result is a real positive number, and the method seems to avoid the difficulty of introducing complex time parameters, which arises in the Feynman paths approach. However, it tells little about the particle's motion. We investigate this matter further, and show that the SWP clock, like any other Larmor clock, correlates the rotation of its angular momentum with the durations τ , which the Feynman paths spend in Ω , thereby destroying interference between different durations. An inaccurate weakly coupled clock leaves the interference almost intact, and the need to resolve the resulting "which way?" problem is one of the main difficulties at the center of the "tunnelling time" controversy. In the absence of a probability distribution for the values of τ , the SWP results are expressed in terms of moduli of the "complex times," given by the weighted sums of the corresponding probability amplitudes. It is shown that overinterpretation of these results, by treating the SWP times as physical time intervals, leads to paradoxes and should be avoided. We also analyze various settings of the SWP clock, different calibration procedures, and the relation between the SWP results and the quantum dwell time. The cases of stationary tunneling and tunnel ionization are considered in some detail. Although our detailed analysis addresses only one particular definition of the duration of a tunneling process, it also points towards the impossibility of uniting various time parameters, which may occur in quantum theory, within the concept of a single tunnelling time.

Schouten identities for Feynman graph amplitudes; The Master Integrals for the two-loop massive sunrise graph

International Nuclear Information System (INIS)

Remiddi, Ettore; Tancredi, Lorenzo

2014-01-01

A new class of identities for Feynman graph amplitudes, dubbed Schouten identities, valid at fixed integer value of the dimension d is proposed. The identities are then used in the case of the two-loop sunrise graph with arbitrary masses for recovering the second-order differential equation for the scalar amplitude in d=2 dimensions, as well as a chained set of equations for all the coefficients of the expansions in (d−2). The shift from d≈2 to d≈4 dimensions is then discussed

Chiroptical Molecular Switches 1; Principles and Syntheses.

NARCIS (Netherlands)

Lange, Ben de; Jager, Wolter F.; Feringa, Bernard

1992-01-01

The concept and the synthesis of the basic molecules for a chiroptical molecular switch are described. This molecular switch is based on photochemical interconversion of two bistable forms of chiral sterically overcrowded olefins. A large variety of these alkenes with different properties have been

Feynman-α correlation analysis by prompt-photon detection

International Nuclear Information System (INIS)

Hashimoto, Kengo; Yamada, Sumasu; Hasegawa, Yasuhiro; Horiguchi, Tetsuo

1998-01-01

Two-detector Feynman-α measurements were carried out using the UTR-KINKI reactor, a light-water-moderated and graphite-reflected reactor, by detecting high-energy, prompt gamma rays. For comparison, the conventional measurements by detecting neutrons were also performed. These measurements were carried out in the subcriticality range from 0 to $1.8. The gate-time dependence of the variance-and covariance-to-mean ratios measured by gamma-ray detection were nearly identical with those obtained using standard neutron-detection techniques. Consequently, the prompt-neutron decay constants inferred from the gamma-ray correlation data agreed with those from the neutron data. Furthermore, the correlated-to-uncorrelated amplitude ratios obtained by gamma-ray detection significantly depended on the low-energy discriminator level of the single-channel analyzer. The discriminator level was determined as optimum for obtaining a maximum value of the amplitude ratio. The maximum amplitude ratio was much larger than that obtained by neutron detection. The subcriticality dependence of the decay constant obtained by gamma-ray detection was consistent with that obtained by neutron detection and followed the linear relation based on the one-point kinetic model in the vicinity of delayed critical. These experimental results suggest that the gamma-ray correlation technique can be applied to measure reactor kinetic parameters more efficiently

Scanning probe microscopy

International Nuclear Information System (INIS)

Mainsbridge, B.

1994-01-01

In late 1959, Richard Feynman observed that manoeuvring atoms was something that could be done in principle but has not been done, 'because we are too big'. In 1982, the scanning tunnelling microscope (STM) was invented and is now a central tool for the construction of nanoscale devices in what was known as molecular engineering, and now, nanotechnology. The principles of the microscope are outlined and references are made to other scanning devices which have evolved from the original invention. The method of employment of the STM as a machine tool is described and references are made to current speculations on applications of the instrument in nanotechnology. A short bibliography on this topic is included. 27 refs., 7 figs

Scanning probe microscopy

Energy Technology Data Exchange (ETDEWEB)

Mainsbridge, B [Murdoch Univ., WA (Australia). School of Mathematical and Physical Sciences

1994-12-31

In late 1959, Richard Feynman observed that manoeuvring atoms was something that could be done in principle but has not been done, `because we are too big`. In 1982, the scanning tunnelling microscope (STM) was invented and is now a central tool for the construction of nanoscale devices in what was known as molecular engineering, and now, nanotechnology. The principles of the microscope are outlined and references are made to other scanning devices which have evolved from the original invention. The method of employment of the STM as a machine tool is described and references are made to current speculations on applications of the instrument in nanotechnology. A short bibliography on this topic is included. 27 refs., 7 figs.

[The template principle: paradigm of modern genetics].

Science.gov (United States)

Inge-Vechtomov, S G

2013-01-01

The idea of continuity in living systems, which was initially developed in mid-19th century, reached its peak in 1928 thanks to N.K. Koltsov, who proposed the template principle in chromosome reproduction. The determination of genetic functions of nucleic acids and the advent of molecular genetics led to F. Crick's statement of the central dogma of molecular biology in 1958. This dogma became a contemporary version of the template principle (templates of the first order). The discovery of "protein inheritance" underlay the notion of steric or conformational templates (second order) for reproducing conformation in a number of proteins. The template principle supplemented by this notion claims to be the main paradigm of modern genetics.

Transforming differential equations of multi-loop Feynman integrals into canonical form

Energy Technology Data Exchange (ETDEWEB)

Meyer, Christoph [Institut für Physik, Humboldt-Universität zu Berlin,12489 Berlin (Germany)

2017-04-03

The method of differential equations has been proven to be a powerful tool for the computation of multi-loop Feynman integrals appearing in quantum field theory. It has been observed that in many instances a canonical basis can be chosen, which drastically simplifies the solution of the differential equation. In this paper, an algorithm is presented that computes the transformation to a canonical basis, starting from some basis that is, for instance, obtained by the usual integration-by-parts reduction techniques. The algorithm requires the existence of a rational transformation to a canonical basis, but is otherwise completely agnostic about the differential equation. In particular, it is applicable to problems involving multiple scales and allows for a rational dependence on the dimensional regulator. It is demonstrated that the algorithm is suitable for current multi-loop calculations by presenting its successful application to a number of non-trivial examples.

Transforming differential equations of multi-loop Feynman integrals into canonical form

Science.gov (United States)

Meyer, Christoph

2017-04-01

The method of differential equations has been proven to be a powerful tool for the computation of multi-loop Feynman integrals appearing in quantum field theory. It has been observed that in many instances a canonical basis can be chosen, which drastically simplifies the solution of the differential equation. In this paper, an algorithm is presented that computes the transformation to a canonical basis, starting from some basis that is, for instance, obtained by the usual integration-by-parts reduction techniques. The algorithm requires the existence of a rational transformation to a canonical basis, but is otherwise completely agnostic about the differential equation. In particular, it is applicable to problems involving multiple scales and allows for a rational dependence on the dimensional regulator. It is demonstrated that the algorithm is suitable for current multi-loop calculations by presenting its successful application to a number of non-trivial examples.

Transforming differential equations of multi-loop Feynman integrals into canonical form

International Nuclear Information System (INIS)

Meyer, Christoph

2017-01-01

The method of differential equations has been proven to be a powerful tool for the computation of multi-loop Feynman integrals appearing in quantum field theory. It has been observed that in many instances a canonical basis can be chosen, which drastically simplifies the solution of the differential equation. In this paper, an algorithm is presented that computes the transformation to a canonical basis, starting from some basis that is, for instance, obtained by the usual integration-by-parts reduction techniques. The algorithm requires the existence of a rational transformation to a canonical basis, but is otherwise completely agnostic about the differential equation. In particular, it is applicable to problems involving multiple scales and allows for a rational dependence on the dimensional regulator. It is demonstrated that the algorithm is suitable for current multi-loop calculations by presenting its successful application to a number of non-trivial examples.

Off-diagonal coefficients of the DeWitt-Schwinger and Hadamard representations of the Feynman propagator

International Nuclear Information System (INIS)

Decanini, Yves; Folacci, Antoine

2006-01-01

Having in mind applications to gravitational wave theory (in connection with the radiation reaction problem), stochastic semiclassical gravity (in connection with the regularization of the noise kernel) and quantum field theory in higher-dimensional curved spacetime (in connection with the Hadamard regularization of the stress-energy tensor), we improve the DeWitt-Schwinger and Hadamard representations of the Feynman propagator of a massive scalar field theory defined on an arbitrary gravitational background by deriving higher-order terms for the covariant Taylor series expansions of the geometrical coefficients--i.e., the DeWitt and Hadamard coefficients--that define them

JaxoDraw: A graphical user interface for drawing Feynman diagrams. Version 2.0 release notes

Science.gov (United States)

Binosi, D.; Collins, J.; Kaufhold, C.; Theussl, L.

2009-09-01

A new version of the Feynman graph plotting tool JaxoDraw is presented. Version 2.0 is a fundamental re-write of most of the JaxoDraw core and some functionalities, in particular importing graphs, are not backward-compatible with the 1.x branch. The most prominent new features include: drawing of Bézier curves for all particle modes, on-the-fly update of edited objects, multiple undo/redo functionality, the addition of a plugin infrastructure, and a general improved memory performance. A new LaTeX style file is presented that has been written specifically on top of the original axodraw.sty to meet the needs of this new version. New version program summaryProgram title: JaxoDraw Catalogue identifier: ADUA_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUA_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL No. of lines in distributed program, including test data, etc.: 103 544 No. of bytes in distributed program, including test data, etc.: 3 745 814 Distribution format: tar.gz Programming language: Java Computer: Any Java-enabled platform Operating system: Any Java-enabled platform, tested on Linux, Windows XP, Mac OS X Classification: 14 Catalogue identifier of previous version: ADUA_v1_0 Journal reference of previous version: Comput. Phys. Comm. 161 (2004) 76 Does the new version supersede the previous version?: Yes 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. Solution method: 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. Reasons for new version: A

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular π Stacking

Science.gov (United States)

Tamura, Hiroyuki; Huix-Rotllant, Miquel; Burghardt, Irene; Olivier, Yoann; Beljonne, David

2015-09-01

Singlet excitons in π -stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of molecular stacking symmetry and provides a unified picture of coherent versus thermally activated singlet fission mechanisms in different acenes. The slip-stacked equilibrium packing structure of pentacene derivatives is found to enhance ultrafast singlet fission mediated by a coherent superexchange mechanism via higher-lying charge transfer states. By contrast, the electronic couplings for singlet fission strictly vanish at the C2 h symmetric equilibrium π stacking of rubrene. In this case, singlet fission is driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence. Design rules for optimal singlet fission materials therefore need to account for the interplay of molecular π -stacking symmetry and phonon-induced coherent or thermally activated mechanisms.

The Pauli exclusion principle origin, verifications and applications

CERN Document Server

Kaplan, Ilya G

2017-01-01

This is the first scientific book devoted to the Pauli Exclusion Principle, which is a fundamental principle of quantum mechanics and is permanently applied in chemistry, physics, molecular biology and in physical astronomy. However, while the principle has been studied for more than 90 years, rigorous theoretical foundations still have not been established and many unsolved problems remain. Following an introduction and historical survey, this book discusses the still unresolved questions around this fundamental principle. For instance, why, according to the Pauli Exclusion Principle, are only symmetric and antisymmetric permutation symmetries for identical particles realized, while the Schrödinger equation is satisfied by functions with any permutation symmetry? Chapter 3 covers possible answers to this, while chapter 4 presents effective and elegant methods for finding the Pauli-allowed states in atomic, molecular and nuclear spectroscopy. Chapter 5 discusses parastatistics and fractional statistics, dem...

Effective multiplication factor measurement by feynman-α method. 3

International Nuclear Information System (INIS)

Mouri, Tomoaki; Ohtani, Nobuo

1998-06-01

The sub-criticality monitoring system has been developed for criticality safety control in nuclear fuel handling plants. In the past experiments performed with the Deuterium Critical Assembly (DCA), it was confirmed that the detection of sub-criticality was possible to k eff = 0.3. To investigate the applicability of the method to more generalized system, experiments were performed in the light-water-moderated system of the modified DCA core. From these experiments, it was confirmed that the prompt decay constant (α), which was a index of the sub-criticality, was detected between k eff = 0.623 and k eff = 0.870 and the difference of 0.05 - 0.1Δk could be distinguished. The α values were numerically calculated with 2D transport code TWODANT and monte carlo code KENO V.a, and the results were compared with the measured values. The differences between calculated and measured values were proved to be less than 13%, which was sufficient accuracy in the sub-criticality monitoring system. It was confirmed that Feynman-α method was applicable to sub-critical measurement of the light-water-moderated system. (author)

Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

Science.gov (United States)

Links, Jon; Shen, Yibing

2018-05-01

We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.

Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics.

Science.gov (United States)

Medders, Gregory R; Paesani, Francesco

2015-03-10

Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of water. However, deriving an unambiguous molecular-level interpretation of the experimental spectral features remains a challenge due to the complexity of the underlying hydrogen-bonding network. In this contribution, we present an integrated theoretical and computational framework (named many-body molecular dynamics or MB-MD) that, by systematically removing uncertainties associated with existing approaches, enables a rigorous modeling of vibrational spectra of water from quantum dynamical simulations. Specifically, we extend approaches used to model the many-body expansion of interaction energies to develop many-body representations of the dipole moment and polarizability of water. The combination of these "first-principles" representations with centroid molecular dynamics simulations enables the simulation of infrared and Raman spectra of liquid water under ambient conditions that, without relying on any ad hoc parameters, are in good agreement with the corresponding experimental results. Importantly, since the many-body energy, dipole, and polarizability surfaces employed in the simulations are derived independently from accurate fits to correlated electronic structure data, MB-MD allows for a systematic analysis of the calculated spectra in terms of both electronic and dynamical contributions. The present analysis suggests that, while MB-MD correctly reproduces both the shifts and the shapes of the main spectroscopic features, an improved description of quantum dynamical effects possibly combined with a dissociable water potential may be necessary for a quantitative representation of the OH stretch band.

Coupled inflaton and electromagnetic fields from Gravitoelectromagnetic Inflation with Lorentz and Feynman gauges

International Nuclear Information System (INIS)

Membiela, Federico Agustín; Bellini, Mauricio

2010-01-01

Using a semiclassical approach to Gravitoelectromagnetic Inflation (GEMI), we study the origin and evolution of seminal inflaton and electromagnetic fields in the early inflationary universe from a 5D vacuum state. We use simultaneously the Lorentz and Feynman gauges. Our formalism is naturally not conformal invariant on the effective 4D de Sitter metric, which make possible the super adiabatic amplification of electric and magnetic field modes during the early inflationary epoch of the universe on cosmological scales. This is the first time that solutions for the electric field fluctuations are investigated in a systematic way as embeddings for inflationary models in 4D. An important and new result here obtained is that the spectrum of the electric field fluctuations depend with the scale, such that the spectral index increases quadratically as the scale decreases

Coupled inflaton and electromagnetic fields from Gravitoelectromagnetic Inflation with Lorentz and Feynman gauges

Energy Technology Data Exchange (ETDEWEB)

Membiela, Federico Agustín; Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar, E-mail: membiela@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, (7600) Mar del Plata (Argentina)

2010-10-01

Using a semiclassical approach to Gravitoelectromagnetic Inflation (GEMI), we study the origin and evolution of seminal inflaton and electromagnetic fields in the early inflationary universe from a 5D vacuum state. We use simultaneously the Lorentz and Feynman gauges. Our formalism is naturally not conformal invariant on the effective 4D de Sitter metric, which make possible the super adiabatic amplification of electric and magnetic field modes during the early inflationary epoch of the universe on cosmological scales. This is the first time that solutions for the electric field fluctuations are investigated in a systematic way as embeddings for inflationary models in 4D. An important and new result here obtained is that the spectrum of the electric field fluctuations depend with the scale, such that the spectral index increases quadratically as the scale decreases.

First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations

Science.gov (United States)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

The prediction of the thermal properties of solids and liquids is central to numerous problems in condensed matter physics and materials science, including the study of thermal management of opto-electronic and energy conversion devices. We present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at non equilibrium conditions. Our formulation is based on a generalization of the approach to equilibrium technique, using sinusoidal temperature gradients, and it only requires calculations of first principles trajectories and atomic forces. We discuss results and computational requirements for a representative, simple oxide, MgO, and compare with experiments and data obtained with classical potentials. This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy (DOE), Office of Science , Basic Energy Sciences (BES), Materials Sciences and Engineering Division under Grant DOE/BES 5J-30.

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 amplitude and the Meijer's function. A unified representation for divergent and convergent graphs

Energy Technology Data Exchange (ETDEWEB)

Kucheryavyi, V I

1974-12-31

A parametric alpha -representation of Feynman amplitude for any spinor graph, which is expressed in terms of the Meijer's G functions, is obtained. This representation is valid both for divergent and convergent graphs. The available ChisholmNakanishi-Symanzik alpha -representation for convergent scalar graph turns out to be a special of the formula obtained. Besides that, the expression has a number of useful features. This representation automatically removes the infrared divergencies connected with zero photon mass. The expression has a form in which the scale-invariant terms are explicitly separated from the terms breaking the invariance. It is shown by considering the simplest graphs of quantum electrodynamics that this representation keeps gauge invariance and Ward's identity for renormalized amplitudes. (auth)

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

Quantum probability ranking principle for ligand-based virtual screening

Science.gov (United States)

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Quantum probability ranking principle for ligand-based virtual screening.

Science.gov (United States)

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Optimality principles in the regulation of metabolic networks

NARCIS (Netherlands)

Berkhout, J.; Bruggeman, F.J.; Teusink, B.

2012-01-01

One of the challenging tasks in systems biology is to understand how molecular networks give rise to emergent functionality and whether universal design principles apply to molecular networks. To achieve this, the biophysical, evolutionary and physiological constraints that act on those networks

Molecular Electronics: Insight from First-Principles Transport Simulations

DEFF Research Database (Denmark)

Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

2010-01-01

Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect...

On the maximal cut of Feynman integrals and the solution of their differential equations

Directory of Open Access Journals (Sweden)

Amedeo Primo

2017-03-01

Full Text Available The standard procedure for computing scalar multi-loop Feynman integrals consists in reducing them to a basis of so-called master integrals, derive differential equations in the external invariants satisfied by the latter and, finally, try to solve them as a Laurent series in ϵ=(4−d/2, where d are the space–time dimensions. The differential equations are, in general, coupled and can be solved using Euler's variation of constants, provided that a set of homogeneous solutions is known. Given an arbitrary differential equation of order higher than one, there exists no general method for finding its homogeneous solutions. In this paper we show that the maximal cut of the integrals under consideration provides one set of homogeneous solutions, simplifying substantially the solution of the differential equations.

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.

Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles

Science.gov (United States)

Mazziotti, David A.; Erdahl, Robert M.

2001-04-01

For the description of ground-state correlation phenomena an accurate mapping of many-body quantum mechanics onto four particles is developed. The energy for a quantum system with no more than two-particle interactions may be expressed in terms of a two-particle reduced density matrix (2-RDM), but variational optimization of the 2-RDM requires that it corresponds to an N-particle wave function. We derive N-representability conditions on the 2-RDM that guarantee the validity of the uncertainty relations for all operators with two-particle interactions. One of these conditions is shown to be necessary and sufficient to make the RDM solutions of the dispersion condition equivalent to those from the contracted Schrödinger equation (CSE) [Mazziotti, Phys. Rev. A 57, 4219 (1998)]. In general, the CSE is a stronger N-representability condition than the dispersion condition because the CSE implies the dispersion condition as well as additional N-representability constraints from the Hellmann-Feynman theorem. Energy minimization subject to the representability constraints is performed for a boson model with 10, 30, and 75 particles. Even when traditional wave-function methods fail at large perturbations, the present method yields correlation energies within 2%.

Thermodynamic fluctuations within the Gibbs and Einstein approaches

International Nuclear Information System (INIS)

Rudoi, Yurii G; Sukhanov, Alexander D

2000-01-01

A comparative analysis of the descriptions of fluctuations in statistical mechanics (the Gibbs approach) and in statistical thermodynamics (the Einstein approach) is given. On this basis solutions are obtained for the Gibbs and Einstein problems that arise in pressure fluctuation calculations for a spatially limited equilibrium (or slightly nonequilibrium) macroscopic system. A modern formulation of the Gibbs approach which allows one to calculate equilibrium pressure fluctuations without making any additional assumptions is presented; to this end the generalized Bogolyubov - Zubarev and Hellmann - Feynman theorems are proved for the classical and quantum descriptions of a macrosystem. A statistical version of the Einstein approach is developed which shows a fundamental difference in pressure fluctuation results obtained within the context of two approaches. Both the 'genetic' relation between the Gibbs and Einstein approaches and the conceptual distinction between their physical grounds are demonstrated. To illustrate the results, which are valid for any thermodynamic system, an ideal nondegenerate gas of microparticles is considered, both classically and quantum mechanically. Based on the results obtained, the correspondence between the micro- and macroscopic descriptions is considered and the prospects of statistical thermodynamics are discussed. (reviews of topical problems)

Nuclear physics aspects in the parton model of Feynman

International Nuclear Information System (INIS)

Pauchy Hwang, W.Y.

1995-01-01

The basic fact that pions couple strongly to nucleons has dominated various nuclear physics thinkings since the birth of the field more than sixty years ago. The parton model of Feynman, in which the structure of a nucleon (or a hadron) is characterized by a set of parton distributions, was proposed originally in late 1960's to treat high energy deep inelastic scattering, and later many other high energy physics experiments involving hadrons. Introduction of the concept of parton distributions signifies the departure of particle physics from nuclear physics. Following the suggestion that the sea quark distributions in a nucleon, at low and moderate Q 2 (at least up to a few GeV 2 ), can be attributed primarily to the probability of finding such quarks or antiquarks in the mesons (or recoiling baryons) associated with the nucleon, the author examines how nuclear physics aspects offer quantitative understanding of several recent experimental results, including the observed violation of the Gotfried sum rule and the so-called open-quotes proton spin crisisclose quotes. These results suggest that determination of parton distributions of a hadron at Q 2 of a few GeV 2 (and at small x) must in general take into account nuclear physics aspects. Implication of these results for other high-energy reactions, such as semi-inclusive hadron production in deep inelastic scattering, are also discussed

Real time alpha value measurement with Feynman-α method utilizing time series data acquisition on low enriched uranium system

International Nuclear Information System (INIS)

Tonoike, Kotaro; Yamamoto, Toshihiro; Watanabe, Shoichi; Miyoshi, Yoshinori

2003-01-01

As a part of the development of a subcriticality monitoring system, a system which has a time series data acquisition function of detector signals and a real time evaluation function of alpha value with the Feynman-alpha method was established, with which the kinetic parameter (alpha value) was measured at the STACY heterogeneous core. The Hashimoto's difference filter was implemented in the system, which enables the measurement at a critical condition. The measurement result of the new system agreed with the pulsed neutron method. (author)

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.

First-principles study of hydrogen-bonded molecular conductor κ -H3(Cat-EDT-TTF/ST)2

Science.gov (United States)

Tsumuraya, Takao; Seo, Hitoshi; Kato, Reizo; Miyazaki, Tsuyoshi

2015-07-01

We theoretically study hydrogen-bonded molecular conductors synthesized recently, κ -H3(Cat-EDT-TTF) 2 and its diselena analog, κ -H3(Cat-EDT-ST) 2, by first-principles density functional theory calculations. In these crystals, two H(Cat-EDT-TTF/ST) units share a hydrogen atom with a short O-H-O hydrogen bond. The calculated band structure near the Fermi level shows a quasi-two-dimensional character with a rather large interlayer dispersion due to the absence of insulating layers, in contrast with conventional molecular conductors. We discuss effective low-energy models based on H(Cat-EDT-TTF/ST) units and its dimers, respectively, where the microscopic character of the orbitals composing them are analyzed. Furthermore, we find a stable structure which is different from the experimentally determined structure, where the shared hydrogen atom becomes localized to one of the oxygen atoms, in which charge disproportionation between the two types of H(Cat-EDT-TTF) units is associated. The calculated potential energy surface for the H atom is very shallow near the minimum points; therefore the probability of the H atom can be delocalized between the two O atoms.

Evolutionary molecular medicine.

Science.gov (United States)

Nesse, Randolph M; Ganten, Detlev; Gregory, T Ryan; Omenn, Gilbert S

2012-05-01

Evolution has long provided a foundation for population genetics, but some major advances in evolutionary biology from the twentieth century that provide foundations for evolutionary medicine are only now being applied in molecular medicine. They include the need for both proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, competition between alleles, co-evolution, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are transforming evolutionary biology in ways that create even more opportunities for progress at its interfaces with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and related principles to speed the development of evolutionary molecular medicine.

Finding new relationships between hypergeometric functions by evaluating Feynman integrals

Energy Technology Data Exchange (ETDEWEB)

Kniehl, Bernd A. [Santa Barbara Univ., CA (United States). Kavli Inst. for Theoretical Physics; Tarasov, Oleg V. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik

2011-08-15

Several new relationships between hypergeometric functions are found by comparing results for Feynman integrals calculated using different methods. A new expression for the one-loop propagator-type integral with arbitrary masses and arbitrary powers of propagators is derived in terms of only one Appell hypergeometric function F{sub 1}. From the comparison of this expression with a previously known one, a new relation between the Appell functions F{sub 1} and F{sub 4} is found. By comparing this new expression for the case of equal masses with another known result, a new formula for reducing the F{sub 1} function with particular arguments to the hypergeometric function {sub 3}F{sub 2} is derived. By comparing results for a particular one-loop vertex integral obtained using different methods, a new relationship between F{sub 1} functions corresponding to a quadratic transformation of the arguments is established. Another reduction formula for the F{sub 1} function is found by analysing the imaginary part of the two-loop self-energy integral on the cut. An explicit formula relating the F{sub 1} function and the Gaussian hypergeometric function {sub 2}F{sub 1} whose argument is the ratio of polynomials of degree six is presented. (orig.)

Regularizing Feynman path integrals using the generalized Kontsevich-Vishik trace

Science.gov (United States)

Hartung, Tobias

2017-12-01

A fully regulated definition of Feynman's path integral is presented here. The proposed re-formulation of the path integral coincides with the familiar formulation whenever the path integral is well defined. In particular, it is consistent with respect to lattice formulations and Wick rotations, i.e., it can be used in Euclidean and Minkowski space-time. The path integral regularization is introduced through the generalized Kontsevich-Vishik trace, that is, the extension of the classical trace to Fourier integral operators. Physically, we are replacing the time-evolution semi-group by a holomorphic family of operators such that the corresponding path integrals are well defined in some half space of C . The regularized path integral is, thus, defined through analytic continuation. This regularization can be performed by means of stationary phase approximation or computed analytically depending only on the Hamiltonian and the observable (i.e., known a priori). In either case, the computational effort to evaluate path integrals or expectations of observables reduces to the evaluation of integrals over spheres. Furthermore, computations can be performed directly in the continuum and applications (analytic computations and their implementations) to a number of models including the non-trivial cases of the massive Schwinger model and a φ4 theory.

Photon propagator and pair production in stationary electric field

International Nuclear Information System (INIS)

Makhlin, A.N.; Olejnik, V.P.

1978-01-01

Effects related to pair production by an external field are discussed. It is shown that vacuum instability against pair production leads to an essential difference between the propagator and Feynman Green's function. Analysis of Yang-Feldman equations and of boundary conditions imposed upon the Green's function shows that using Feynman Green's function as a propagator contradicts the causality principle. The physical causality principle is satisfied by Heisenberg Green's function for which usual Schwinger-Dyson equations cannot be formulated. Heisenberg and Feynman Green's functions coincide for the case of stable vacuum state. All calculations are carried out using the technique of the so-called generalized Green's functions in terms of which the propagators are written. The polarization operator in the electric field is calculated in the one-loop approximation. Its' general structure is found. The photon propagator is obtained. Self oscillations of the photon vacuum are determined. It is shown that new modes correspond to collective excitations of the type ''photon+electron-positron pairs''

Gene probes : principles and protocols [Methods in molecular biology, v. 179

National Research Council Canada - National Science Library

Rapley, Ralph; Aquino de Muro, Marilena

2002-01-01

... of labeled DNA has allowed genes to be mapped to single chromosomes and in many cases to a single chromosome band, promoting significant advance in human genome mapping. Gene Probes: Principles and Protocols presents the principles for gene probe design, labeling, detection, target format, and hybridization conditions together with detailed protocols, accom...

Optimality principles in the regulation of metabolic networks.

Science.gov (United States)

Berkhout, Jan; Bruggeman, Frank J; Teusink, Bas

2012-08-29

One of the challenging tasks in systems biology is to understand how molecular networks give rise to emergent functionality and whether universal design principles apply to molecular networks. To achieve this, the biophysical, evolutionary and physiological constraints that act on those networks need to be identified in addition to the characterisation of the molecular components and interactions. Then, the cellular "task" of the network-its function-should be identified. A network contributes to organismal fitness through its function. The premise is that the same functions are often implemented in different organisms by the same type of network; hence, the concept of design principles. In biology, due to the strong forces of selective pressure and natural selection, network functions can often be understood as the outcome of fitness optimisation. The hypothesis of fitness optimisation to understand the design of a network has proven to be a powerful strategy. Here, we outline the use of several optimisation principles applied to biological networks, with an emphasis on metabolic regulatory networks. We discuss the different objective functions and constraints that are considered and the kind of understanding that they provide.

Optimality Principles in the Regulation of Metabolic Networks

Directory of Open Access Journals (Sweden)

Jan Berkhout

2012-08-01

Full Text Available One of the challenging tasks in systems biology is to understand how molecular networks give rise to emergent functionality and whether universal design principles apply to molecular networks. To achieve this, the biophysical, evolutionary and physiological constraints that act on those networks need to be identified in addition to the characterisation of the molecular components and interactions. Then, the cellular “task” of the network—its function—should be identified. A network contributes to organismal fitness through its function. The premise is that the same functions are often implemented in different organisms by the same type of network; hence, the concept of design principles. In biology, due to the strong forces of selective pressure and natural selection, network functions can often be understood as the outcome of fitness optimisation. The hypothesis of fitness optimisation to understand the design of a network has proven to be a powerful strategy. Here, we outline the use of several optimisation principles applied to biological networks, with an emphasis on metabolic regulatory networks. We discuss the different objective functions and constraints that are considered and the kind of understanding that they provide.

Feynman-α technique for measurement of detector dead time using a 30 kW tank-in-pool research reactor

International Nuclear Information System (INIS)

Akaho, E.H.K.; Intsiful, J.D.K.; Maakuu, B.T.; Anim-Sampong, S.; Nyarko, B.J.B.

2002-01-01

Reactor noise analysis was carried out for Ghana Research Reactor-1 GHARR-1, a tank-in-pool type reactor using the Feynman-α technique (variance-to-mean method). Measurements made at different detector positions and under subcritical conditions showed that the technique could not be used to determine the prompt decay constant for the reactor which is Be reflected with photo-neutron background. However, for very low dwell times the technique was used to measure the dead time of the detector which compares favourably with the value obtained using the α-conventional method

Feynman-alpha technique for measurement of detector dead time using a 30 kW tank-in-pool research reactor

CERN Document Server

Akaho, E H K; Intsiful, J D K; Maakuu, B T; Nyarko, B J B

2002-01-01

Reactor noise analysis was carried out for Ghana Research Reactor-1 GHARR-1, a tank-in-pool type reactor using the Feynman-alpha technique (variance-to-mean method). Measurements made at different detector positions and under subcritical conditions showed that the technique could not be used to determine the prompt decay constant for the reactor which is Be reflected with photo-neutron background. However, for very low dwell times the technique was used to measure the dead time of the detector which compares favourably with the value obtained using the alpha-conventional method.

A semi-classical treatment of dissipative processes based on Feynman's influence functional method

International Nuclear Information System (INIS)

Moehring, K.; Smilansky, U.

1980-01-01

We develop a semi-classical treatment of dissipative processes based on Feynman's influence functional method. Applying it to deep inelastic collisions of heavy ions we study inclusive transition probabilities corresponding to a situation when only a set of collective variables is specified in the initial and final states. We show that the inclusive probabilities as well as the final energy distributions can be expressed in terms of properly defined classical paths and their corresponding stability fields. We present a uniform approximation for the study of quantal interference and focussing phenomena and discuss the conditions under which they are to be expected. For the dissipation mechanism we study three approximations - the harmonic model for the internal system, the weak coupling (diabatic) and the adiabatic coupling. We show that these three limits can be treated in the same manner. We finally compare the present formalism with other methodes as were introduced for the description of dissipation in deep inelastic collisions. (orig.)

Acceleration of Feynman loop integrals in high-energy physics on many core GPUs

International Nuclear Information System (INIS)

Yuasa, F; Ishikawa, T; Hamaguchi, N; Koike, T; Nakasato, N

2013-01-01

The current and future colliders in high-energy physics require theorists to carry out a large scale computation for a precise comparison between experimental results and theoretical ones. In a perturbative approach several methods to evaluate Feynman loop integrals which appear in the theoretical calculation of cross-sections are well established in the one-loop level, however, more studies are necessary for higher-order levels. Direct Computation Method (DCM) is developed to evaluate multi-loop integrals. DCM is based on a combination of multidimensional numerical integration and extrapolation on a sequence of integrals. It is a fully numerical method and is applicable to a wide class of integrals with various physics parameters. The computation time depends on physics parameters and the topology of loop diagrams and it becomes longer for the two-loop integrals. In this paper we present our approach to the acceleration of the two-loop integrals by DCM on multiple GPU boards

Iterated elliptic and hypergeometric integrals for Feynman diagrams

Energy Technology Data Exchange (ETDEWEB)

Ablinger, J.; Radu, C.S.; Schneider, C. [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation (RISC); Bluemlein, J.; Freitas, A. de [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Van Hoeij, M.; Imamoglu, E. [Florida State Univ., Tallahassee, FL (United States). Dept. of Mathematics; Raab, C.G. [Linz Univ. (Austria). Inst. for Algebra

2017-05-15

We calculate 3-loop master integrals for heavy quark correlators and the 3-loop QCD corrections to the ρ-parameter. They obey non-factorizing differential equations of second order with more than three singularities, which cannot be factorized in Mellin-N space either. The solution of the homogeneous equations is possible in terms of convergent close integer power series as {sub 2}F{sub 1} Gauss hypergeometric functions at rational argument. In some cases, integrals of this type can be mapped to complete elliptic integrals at rational argument. This class of functions appears to be the next one arising in the calculation of more complicated Feynman integrals following the harmonic polylogarithms, generalized polylogarithms, cyclotomic harmonic polylogarithms, square-root valued iterated integrals, and combinations thereof, which appear in simpler cases. The inhomogeneous solution of the corresponding differential equations can be given in terms of iterative integrals, where the new innermost letter itself is not an iterative integral. A new class of iterative integrals is introduced containing letters in which (multiple) definite integrals appear as factors. For the elliptic case, we also derive the solution in terms of integrals over modular functions and also modular forms, using q-product and series representations implied by Jacobi's θ{sub i} functions and Dedekind's η-function. The corresponding representations can be traced back to polynomials out of Lambert-Eisenstein series, having representations also as elliptic polylogarithms, a q-factorial 1/η{sup κ}(τ), logarithms and polylogarithms of q and their q-integrals. Due to the specific form of the physical variable x(q) for different processes, different representations do usually appear. Numerical results are also presented.

Iterated elliptic and hypergeometric integrals for Feynman diagrams

International Nuclear Information System (INIS)

Ablinger, J.; Radu, C.S.; Schneider, C.; Bluemlein, J.; Freitas, A. de; Van Hoeij, M.; Imamoglu, E.; Raab, C.G.

2017-05-01

We calculate 3-loop master integrals for heavy quark correlators and the 3-loop QCD corrections to the ρ-parameter. They obey non-factorizing differential equations of second order with more than three singularities, which cannot be factorized in Mellin-N space either. The solution of the homogeneous equations is possible in terms of convergent close integer power series as _2F_1 Gauss hypergeometric functions at rational argument. In some cases, integrals of this type can be mapped to complete elliptic integrals at rational argument. This class of functions appears to be the next one arising in the calculation of more complicated Feynman integrals following the harmonic polylogarithms, generalized polylogarithms, cyclotomic harmonic polylogarithms, square-root valued iterated integrals, and combinations thereof, which appear in simpler cases. The inhomogeneous solution of the corresponding differential equations can be given in terms of iterative integrals, where the new innermost letter itself is not an iterative integral. A new class of iterative integrals is introduced containing letters in which (multiple) definite integrals appear as factors. For the elliptic case, we also derive the solution in terms of integrals over modular functions and also modular forms, using q-product and series representations implied by Jacobi's θ_i functions and Dedekind's η-function. The corresponding representations can be traced back to polynomials out of Lambert-Eisenstein series, having representations also as elliptic polylogarithms, a q-factorial 1/η"κ(τ), logarithms and polylogarithms of q and their q-integrals. Due to the specific form of the physical variable x(q) for different processes, different representations do usually appear. Numerical results are also presented.

Double path integral method for obtaining the mobility of the one-dimensional charge transport in molecular chain.

Science.gov (United States)

Yoo-Kong, Sikarin; Liewrian, Watchara

2015-12-01

We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in a one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical expressions for the frequency-dependent mobility and effective mass of the carrier are obtained as functions of electron-phonon coupling. The result exhibits the crossover from a nearly free particle to a heavily trapped particle. We find that the mobility depends on temperature and decreases exponentially with increasing temperature at low temperature. It exhibits large polaronic-like behaviour in the case of weak electron-phonon coupling. These results agree with the phase transition (A.S. Mishchenko et al., Phys. Rev. Lett. 114, 146401 (2015)) of transport phenomena related to polaron motion in the molecular chain.

The principles of teratology: are they still true?

Science.gov (United States)

Friedman, Jan M

2010-10-01

James Wilson originally proposed a set of "Principles of Teratology" in 1959, the year before he helped to found the Teratology Society. By 1977, when these Principles were presented in a more definitive form in Wilson and Fraser's Handbook of Teratology, they had become a standard formulation of the basic tenets of the field. Wilson's Principles have continued to guide scientific research in teratology, and they are widely used in teaching. Recent advances in our knowledge of the molecular and cellular bases of embryogenesis serve only to provide a deeper understanding of the fundamental developmental mechanisms that underlie Wilson's Principles of Teratology. © 2010 Wiley-Liss, Inc.

Assets and liabilities are the momentum of particles and antiparticles displayed in Feynman-graphs

Science.gov (United States)

Braun, Dieter

2001-02-01

An analogy between assets and liabilities and the momentum of particles and antiparticles (called actons and passons) is proposed. It allows physicists to use physical methods in economy for the analysis of monetary systems and for the analysis of double entry bookkeeping. Economists can use it to subdivide and discuss complicated balance transactions in terms of Feynman-graphs which introduce the time dimension to bookkeeping. Within the analogy, assets and liabilities come into existence by pair creation. Conservation of momentum is fulfilled whereas the conservation of energy corresponds to the regulation of a constant amount of money. Interest rates accelerate the particles by imposing a negative friction. The statistical description of an ideal money gas is derived and the transcription to semiconductor physics is given. The analogy is hoped to open a new field for physics and to reveal new insights on monetary systems.

Feynman perturbation expansion for the price of coupon bond options and swaptions in quantum finance. I. Theory.

Science.gov (United States)

Baaquie, Belal E

2007-01-01

European options on coupon bonds are studied in a quantum field theory model of forward interest rates. Swaptions are briefly reviewed. An approximation scheme for the coupon bond option price is developed based on the fact that the volatility of the forward interest rates is a small quantity. The field theory for the forward interest rates is Gaussian, but when the payoff function for the coupon bond option is included it makes the field theory nonlocal and nonlinear. A perturbation expansion using Feynman diagrams gives a closed form approximation for the price of coupon bond option. A special case of the approximate bond option is shown to yield the industry standard one-factor HJM formula with exponential volatility.

Numerical evaluation of Feynman loop integrals by reduction to tree graphs

International Nuclear Information System (INIS)

Kleinschmidt, T.

2007-12-01

We present a method for the numerical evaluation of loop integrals, based on the Feynman Tree Theorem. This states that loop graphs can be expressed as a sum of tree graphs with additional external on-shell particles. The original loop integral is replaced by a phase space integration over the additional particles. In cross section calculations and for event generation, this phase space can be sampled simultaneously with the phase space of the original external particles. Since very sophisticated matrix element generators for tree graph amplitudes exist and phase space integrations are generically well understood, this method is suited for a future implementation in a fully automated Monte Carlo event generator. A scheme for renormalization and regularization is presented. We show the construction of subtraction graphs which cancel ultraviolet divergences and present a method to cancel internal on-shell singularities. Real emission graphs can be naturally included in the phase space integral of the additional on-shell particles to cancel infrared divergences. As a proof of concept, we apply this method to NLO Bhabha scattering in QED. Cross sections are calculated and are in agreement with results from conventional methods. We also construct a Monte Carlo event generator and present results. (orig.)

Numerical evaluation of Feynman loop integrals by reduction to tree graphs

Energy Technology Data Exchange (ETDEWEB)

Kleinschmidt, T.

2007-12-15

We present a method for the numerical evaluation of loop integrals, based on the Feynman Tree Theorem. This states that loop graphs can be expressed as a sum of tree graphs with additional external on-shell particles. The original loop integral is replaced by a phase space integration over the additional particles. In cross section calculations and for event generation, this phase space can be sampled simultaneously with the phase space of the original external particles. Since very sophisticated matrix element generators for tree graph amplitudes exist and phase space integrations are generically well understood, this method is suited for a future implementation in a fully automated Monte Carlo event generator. A scheme for renormalization and regularization is presented. We show the construction of subtraction graphs which cancel ultraviolet divergences and present a method to cancel internal on-shell singularities. Real emission graphs can be naturally included in the phase space integral of the additional on-shell particles to cancel infrared divergences. As a proof of concept, we apply this method to NLO Bhabha scattering in QED. Cross sections are calculated and are in agreement with results from conventional methods. We also construct a Monte Carlo event generator and present results. (orig.)

On the presentation of wave phenomena of electrons with the Young-Feynman experiment

International Nuclear Information System (INIS)

Matteucci, Giorgio

2011-01-01

The Young-Feynman two-hole interferometer is widely used to present electron wave-particle duality and, in particular, the buildup of interference fringes with single electrons. The teaching approach consists of two steps: (i) electrons come through only one hole but diffraction effects are disregarded and (ii) electrons come through both holes and interference fringes are described. Therefore, a student might believe that wave phenomena are not revealed in case (i), but they arise only by the combined effect of electrons from the two holes. To avoid misunderstanding regarding the distribution of electrons passing through one hole, Fresnel and Fraunhofer diffraction patterns are discussed. In particular, an original experiment, realized with a standard electron microscope and a sample with round holes, is presented to introduce the wave nature of electrons. The experimental results clearly show that a careful discussion of electron diffraction phenomena from one hole provides students with the evidence that the interference experiment from both holes is not strictly required to show the superposition of electron waves.

Molecular Imaging : Computer Reconstruction and Practice - Proceedings of the NATO Advanced Study Institute on Molecular Imaging from Physical Principles to Computer Reconstruction and Practice

CERN Document Server

Lemoigne, Yves

2008-01-01

This volume collects the lectures presented at the ninth ESI School held at Archamps (FR) in November 2006 and is dedicated to nuclear physics applications in molecular imaging. The lectures focus on the multiple facets of image reconstruction processing and management and illustrate the role of digital imaging in clinical practice. Medical computing and image reconstruction are introduced by analysing the underlying physics principles and their implementation, relevant quality aspects, clinical performance and recent advancements in the field. Several stages of the imaging process are specifically addressed, e.g. optimisation of data acquisition and storage, distributed computing, physiology and detector modelling, computer algorithms for image reconstruction and measurement in tomography applications, for both clinical and biomedical research applications. All topics are presented with didactical language and style, making this book an appropriate reference for students and professionals seeking a comprehen...

Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation

International Nuclear Information System (INIS)

Higuchi, Yuji; Ishikawa, Takeshi; Ozawa, Nobuki; Chazeau, Laurent; Cavaillé, Jean-Yves; Kubo, Momoji

2015-01-01

Highlights: • We study the different dynamics of dissociation and recombination processes. • Hydrogen at the chain ends collides each other in the recombination process. • Dissociation and recombination processes take different pathway. - Abstract: We investigate the different dynamics of the stress-induced dissociation and recombination reactions in a model of polyethylene by a first-principles molecular dynamics simulation at the B3LYP/6-31g(d) level. The dissociation under external forces acting on the chemical reaction site at 300 K follows the same pathway as the one calculated by the static first-principles method because it has a similar activation barrier to that of the static first-principles calculation. On the other hand, in the recombination process, thermal fluctuations causes collisions between hydrogen atoms at the chain ends. Furthermore, when external forces do not directly act on the chemical reaction site, two different dissociation processes are observed. On the other hand, recombination process is not observed due to rarely contact of the radical carbon. These results indicate that dissociation and recombination dynamics are very different, showing the importance of the dynamic calculation.

The effect of the vertical part of the path on the real time Feynman rules in finite temperature field theory 2-point functions and vacuum diagrams

International Nuclear Information System (INIS)

Gelis, F.

1996-01-01

The effect of the contribution of the vertical part of the real time path is studied completely in the case of two points functions and vacuum diagrams. Indeed, this vertical part generally contributes in the calculation of a given graph. Moreover, this contribution is essential in order to have a consistent equilibrium theory: thanks to this contribution, the Green functions are effectively invariant by time translation, as they should be. As a by product, it is shown that the perturbative calculations give a result which does not depend on the initial time t I and final time t F of the path. The property of independence with respect to t I is closely related to the KMS conditions, i.e. to the fact the system is in thermal equilibrium. In the case of two point functions and vacuum diagrams, the contribution of the vertical part can be taken into account by the n(vertical stroke k 0 vertical stroke) prescription in the usual RTF Feynman rules. The extra Feynman rule needed for vacuum diagrams is shown not to be related directly to the contribution of the vertical part of the path. (orig.). With 4 figs

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

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations.

Science.gov (United States)

Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

2018-05-14

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

Micelle System Based on Molecular Economy Principle for Overcoming Multidrug Resistance and Inhibiting Metastasis.

Science.gov (United States)

Qi, Yan; Qin, Xianya; Yang, Conglian; Wu, Tingting; Qiao, Qi; Song, Qingle; Zhang, Zhiping

2018-03-05

The high mortality of cancer is mainly attributed to multidrug resistance (MDR) and metastasis. A simple micelle system was constructed here to codeliver doxorubicin (DOX), adjudin (ADD), and nitric oxide (NO) for overcoming MDR and inhibiting metastasis. It was devised based on the "molecular economy" principle as the micelle system was easy to fabricate and exhibited high drug loading efficiency, and importantly, each component of the micelles would exert one or more active functions. DOX acted as the main cell killing agent supplemented with ADD, NO, and d-α-tocopheryl polyethylene glycol 1000 succinate (TPGS). MDR was overcome by synergistic effects of mitochondria inhibition agents, TPGS and ADD. A TPGS-based NO donor can be used as a drug carrier, and it can release NO to enhance drug accumulation and penetration in tumor, resulting in a positive cycle of drug delivery. This DOX-ADD conjugate self-assembly system demonstrated controlled drug release, increased cellular uptake and cytotoxicity, enhanced accumulation at tumor site, and improved in vivo metastasis inhibition of breast cancer. The micelles can fully take advantage of the functions of each component, and they provide a potential strategy for nanomedicine design and clinical cancer treatment.

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.)

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.

Molecular communications and nanonetworks from nature to practical systems

CERN Document Server

Atakan, Barış

2014-01-01

In this book, the concepts of molecular communications and nanonetworks are introduced. Throughout the book, the existing molecular communication paradigms are categorized into two main groups. The first group includes the Passive Molecular Communication (PMC) paradigms in which molecules freely diffuse to transfer information from a transmitter to a receiver. The second group includes the Active Molecular Communication (AMC) paradigms in which molecules are carried or guided by some mediators such as molecular motors, gap junction channels and bacteria. In the book, after briefly discussing why molecular communication is needed for the sophisticated nano and biotechnology applications, the existing molecular communication systems are first presented. Then, the principles of diffusion phenomena and molecular reception with absorbers and the ligand-receptor binding mechanism are introduced. Based on these principles, the communication theories and techniques are given for the PMC. Then, the physical dynamics o...

Supramolecular chemistry-general principles and selected examples from anion recognition and metallosupramolecular chemistry.

Science.gov (United States)

Albrecht, Markus

2007-12-01

This review gives an introduction into supramolecular chemistry describing in the first part general principles, focusing on terms like noncovalent interaction, molecular recognition, self-assembly, and supramolecular function. In the second part those will be illustrated by simple examples from our laboratories. Supramolecular chemistry is the science that bridges the gap between the world of molecules and nanotechnology. In supramolecular chemistry noncovalent interactions occur between molecular building blocks, which by molecular recognition and self-assembly form (functional) supramolecular entities. It is also termed the "chemistry of the noncovalent bond." Molecular recognition is based on geometrical complementarity based on the "key-and-lock" principle with nonshape-dependent effects, e.g., solvatization, being also highly influential. Self-assembly leads to the formation of well-defined aggregates. Hereby the overall structure of the target ensemble is controlled by the symmetry features of the certain building blocks. Finally, the aggregates can possess special properties or supramolecular functions, which are only found in the ensemble but not in the participating molecules. This review gives an introduction on supramolecular chemistry and illustrates the fundamental principles by recent examples from our group.

Molecular Beacons in Diagnostics

OpenAIRE

Tyagi, Sanjay; Kramer, Fred Russell

2012-01-01

Recent technical advances have begun to realize the potential of molecular beacons to test for diverse infections in clinical diagnostic laboratories. These include the ability to test for, and quantify, multiple pathogens in the same clinical sample, and to detect antibiotic resistant strains within hours. The design principles of molecular beacons have also spawned a variety of allied technologies.

Advanced Thin Layer Deposition of Materials for Li-ion Batteries via Electrospray

NARCIS (Netherlands)

Garcia-Tamayo, E.

2014-01-01

The remarkable physicist Richard P. Feynman once said, more than fifty years ago: ”the principles of physics, as far as I can see, do not speak against the possibility of maneuvering things atom by atom. It is not an attempt to violate any laws; it is something, in principle, that can be done; but

A modern theory of random variation with applications in stochastic calculus, financial mathematics, and Feynman integration

CERN Document Server

Muldowney, Patrick

2012-01-01

A Modern Theory of Random Variation is a new and radical re-formulation of the mathematical underpinnings of subjects as diverse as investment, communication engineering, and quantum mechanics. Setting aside the classical theory of probability measure spaces, the book utilizes a mathematically rigorous version of the theory of random variation that bases itself exclusively on finitely additive probability distribution functions. In place of twentieth century Lebesgue integration and measure theory, the author uses the simpler concept of Riemann sums, and the non-absolute Riemann-type integration of Henstock. Readers are supplied with an accessible approach to standard elements of probability theory such as the central limmit theorem and Brownian motion as well as remarkable, new results on Feynman diagrams and stochastic integrals. Throughout the book, detailed numerical demonstrations accompany the discussions of abstract mathematical theory, from the simplest elements of the subject to the most complex. I...

Mathemagics (A Tribute to L. Euler and R. Feynman)

Science.gov (United States)

Cartier, Pierre

The implicit philosophical belief of the working mathematician is today the Hilbert-Bourbaki formalism. Ideally, one works within a closed system: the basic principles are clearly enunciated once for all, including (that is an addition of twentieth century science) the formal rules of logical reasoning clothed in mathematical form. The basic principles include precise definitions of all mathematical objects, and the coherence between the various branches of mathematical sciences is achieved through reduction to basic models in the universe of sets. A very important feature of the system is its non-contradiction ; after Gödel, we have lost the initial hopes to establish this non-contradiction by a formal reasoning, but one can live with a corresponding belief in non-contradiction. The whole structure is certainly very appealing, but the illusion is that it is eternal, that it will function for ever according to the same principles. What history of mathematics teaches us is that the principles of mathematical deduction, and not simply the mathematical theories, have evolved over the centuries. In modern times, theories like General Topology or Lebesgue's Integration Theory represent an almost perfect model of precision, flexibility and harmony, and their applications, for instance to probability theory, have been very successful.

Genomic Signal Processing: Predicting Basic Molecular Biological Principles

Science.gov (United States)

Alter, Orly

2005-03-01

Advances in high-throughput technologies enable acquisition of different types of molecular biological data, monitoring the flow of biological information as DNA is transcribed to RNA, and RNA is translated to proteins, on a genomic scale. Future discovery in biology and medicine will come from the mathematical modeling of these data, which hold the key to fundamental understanding of life on the molecular level, as well as answers to questions regarding diagnosis, treatment and drug development. Recently we described data-driven models for genome-scale molecular biological data, which use singular value decomposition (SVD) and the comparative generalized SVD (GSVD). Now we describe an integrative data-driven model, which uses pseudoinverse projection (1). We also demonstrate the predictive power of these matrix algebra models (2). The integrative pseudoinverse projection model formulates any number of genome-scale molecular biological data sets in terms of one chosen set of data samples, or of profiles extracted mathematically from data samples, designated the ``basis'' set. The mathematical variables of this integrative model, the pseudoinverse correlation patterns that are uncovered in the data, represent independent processes and corresponding cellular states (such as observed genome-wide effects of known regulators or transcription factors, the biological components of the cellular machinery that generate the genomic signals, and measured samples in which these regulators or transcription factors are over- or underactive). Reconstruction of the data in the basis simulates experimental observation of only the cellular states manifest in the data that correspond to those of the basis. Classification of the data samples according to their reconstruction in the basis, rather than their overall measured profiles, maps the cellular states of the data onto those of the basis, and gives a global picture of the correlations and possibly also causal coordination of

Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

Energy Technology Data Exchange (ETDEWEB)

Bhatia, Harsh [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gyulassy, Attila [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ong, Mitchell [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lordi, Vincenzo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Draeger, Erik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pask, John [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pascucci, Valerio [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bremer, Peer -Timo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2016-09-27

The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.

Teaching Molecular Biology with Microcomputers.

Science.gov (United States)

Reiss, Rebecca; Jameson, David

1984-01-01

Describes a series of computer programs that use simulation and gaming techniques to present the basic principles of the central dogma of molecular genetics, mutation, and the genetic code. A history of discoveries in molecular biology is presented and the evolution of these computer assisted instructional programs is described. (MBR)

Cosmological principles. II. Physical principles

International Nuclear Information System (INIS)

Harrison, E.R.

1974-01-01

The discussion of cosmological principle covers the uniformity principle of the laws of physics, the gravitation and cognizability principles, and the Dirac creation, chaos, and bootstrap principles. (U.S.)

The nature and principles of the radiation-induced cancerogenesis

International Nuclear Information System (INIS)

Lips'ka, A.YI.; Serkyiz, Ya.Yi.

2004-01-01

The paper represents the analysis of the authors and literary data concerning the nature and principles of the radiation-induced neoplasms. The mechanisms of the radiation-induced cancerogenesis development are not clear understood. The experimental data altogether do not allow developing the mathematical model of the radiation-induced cancerogenesis at the molecular level. This model has to take into account all necessary indices including radiation factor and the state of the organism. The general principles of the radiation-induced cancerogenesis have been formulated in the present review. It is possible to use these principles in order to predict and calculate the risks of the radiation-induced neoplasms

Kinetic parameters of the GUINEVERE reference configuration in VENUS-F reactor obtained from a pile noise experiment using Rossi and Feynman methods

Energy Technology Data Exchange (ETDEWEB)

Geslot, Benoit; Pepino, Alexandra; Blaise, Patrick; Mellier, Frederic [CEA, DEN, DER/SPEx, Cadarache, F-13108 St Paul Lez Durance (France); Lecouey, Jean-Luc [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, 6 Bd. Marechal Juin 14050 Caen cedex (France); Carta, Mario [ENEA, UTFISST-REANUC, C.R. Casaccia, S.P.040 via Anguillarese 301, 00123 S. Maria Di Galeria, Roma (Italy); Kochetkov, Anatoly; Vittiglio, Guido [SCK.CEN, Belgian Nuclear Research Centre, Boeretang 200, BE-2400, Mol (Belgium); Billebaud, Annick [LPSC, CNRS, IN2P3/UJF/INPG, 53 Avenue des Martyrs, 38026 Grenoble cedex (France)

2015-07-01

A pile noise measurement campaign has been conducted by the CEA in the VENUS-F reactor (SCK-CEN, Mol Belgium) in April 2011 in the reference critical configuration of the GUINEVERE experimental program. The experimental setup made it possible to estimate the core kinetic parameters: the prompt neutron decay constant, the delayed neutron fraction and the generation time. A precise assessment of these constants is of prime importance. In particular, the effective delayed neutron fraction is used to normalize and compare calculated reactivities of different subcritical configurations, obtained by modifying either the core layout or the control rods position, with experimental ones deduced from the analysis of measurements. This paper presents results obtained with a CEA-developed time stamping acquisition system. Data were analyzed using Rossi-α and Feynman-α methods. Results were normalized to reactor power using a calibrated fission chamber with a deposit of Np-237. Calculated factors were necessary to the analysis: the Diven factor was computed by the ENEA (Italy) and the power calibration factor by the CNRS/IN2P3/LPC Caen. Results deduced with both methods are consistent with respect to calculated quantities. Recommended values are given by the Rossi-α estimator, that was found to be the most robust. The neutron generation time was found equal to 0.438 ± 0.009 μs and the effective delayed neutron fraction is 765 ± 8 pcm. Discrepancies with the calculated value (722 pcm, calculation from ENEA) are satisfactory: -5.6% for the Rossi-α estimate and -2.7% for the Feynman-α estimate. (authors)

Molecular Electronic Shift Registers

Science.gov (United States)

Beratan, David N.; Onuchic, Jose N.

1990-01-01

Molecular-scale shift registers eventually constructed as parts of high-density integrated memory circuits. In principle, variety of organic molecules makes possible large number of different configurations and modes of operation for such shift-register devices. Several classes of devices and implementations in some specific types of molecules proposed. All based on transfer of electrons or holes along chains of repeating molecular units.

Laserlike Vibrational Instability in Rectifying Molecular Conductors

DEFF Research Database (Denmark)

Lu, Jing Tao; Hedegård, Per; Brandbyge, Mads

2011-01-01

We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor (D-A) type molecular rectifiers. At finite voltage additional nonequilibrium electron-hole pair excitations involving both electrodes become possible, and contribute to the stimulated emission....... We investigate the effect in realistic molecular rectifier structures using first-principles calculations....

The charged Higgs boson mass of the MSSM in the Feynman-diagrammatic approach

Energy Technology Data Exchange (ETDEWEB)

Frank, M. [Karlsruhe Univ. (Germany). Inst. fuer Theoretische Physik; Galeta, L.; Heinemeyer, S. [Instituto de Fisica de Cantabria (CSIC-UC), Santander (Spain); Hahn, T.; Hollik, W. [Max-Planck-Institut fuer Physik (Werner-Heisenberg-Institut), Muenchen (Germany); Rzehak, H. [CERN, Geneva (Switzerland); Weiglein, G. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

2013-06-15

The interpretation of the Higgs signal at {proportional_to}126 GeV within the Minimal Supersymmetric Standard Model (MSSM) depends crucially on the predicted properties of the other Higgs states of the model, as the mass of the charged Higgs boson, M{sub H}{sup {sub {+-}}}. This mass is calculated in the Feynman-diagrammatic approach within the MSSM with real parameters. The result includes the complete one-loop contributions and the two-loop contributions of O({alpha}{sub t}{alpha}{sub s}). The one-loop contributions lead to sizable shifts in the M{sub H}{sup {sub {+-}}} prediction, reaching up to {proportional_to}8 GeV for relatively small values of M{sub A}. Even larger effects can occur depending on the sign and size of the {mu} parameter that enters the corrections affecting the relation between the bottom-quark mass and the bottom Yukawa coupling. The two-loop O({alpha}{sub t}{alpha}{sub s}) terms can shift M{sub H}{sup {sub {+-}}} by more than 2 GeV. The two-loop contributions amount to typically about 30% of the one-loop corrections for the examples that we have studied. These effects can be relevant for precision analyses of the charged MSSM Higgs boson.

A new look at the Feynman ‘hodograph’ approach to the Kepler first law

Science.gov (United States)

Cariñena, José F.; Rañada, Manuel F.; Santander, Mariano

2016-03-01

Hodographs for the Kepler problem are circles. This fact, known for almost two centuries, still provides the simplest path to derive the Kepler first law. Through Feynman’s ‘lost lecture’, this derivation has now reached a wider audience. Here we look again at Feynman’s approach to this problem, as well as the recently suggested modification by van Haandel and Heckman (vHH), with two aims in mind, both of which extend the scope of the approach. First we review the geometric constructions of the Feynman and vHH approaches (that prove the existence of elliptic orbits without making use of integral calculus or differential equations) and then extend the geometric approach to also cover the hyperbolic orbits (corresponding to E\\gt 0). In the second part we analyse the properties of the director circles of the conics, which are used to simplify the approach, and we relate with the properties of the hodographs and Laplace-Runge-Lenz vector the constant of motion specific to the Kepler problem. Finally, we briefly discuss the generalisation of the geometric method to the Kepler problem in configuration spaces of constant curvature, i.e. in the sphere and the hyperbolic plane.

A Conditional Fourier-Feynman Transform and Conditional Convolution Product with Change of Scales on a Function Space II

Directory of Open Access Journals (Sweden)

Dong Hyun Cho

2017-01-01

Full Text Available Using a simple formula for conditional expectations over continuous paths, we will evaluate conditional expectations which are types of analytic conditional Fourier-Feynman transforms and conditional convolution products of generalized cylinder functions and the functions in a Banach algebra which is the space of generalized Fourier transforms of the measures on the Borel class of L2[0,T]. We will then investigate their relationships. Particularly, we prove that the conditional transform of the conditional convolution product can be expressed by the product of the conditional transforms of each function. Finally we will establish change of scale formulas for the conditional transforms and the conditional convolution products. In these evaluation formulas and change of scale formulas, we use multivariate normal distributions so that the conditioning function does not contain present positions of the paths.

Nanomechanical resonators and their applications in biological/chemical detection: Nanomechanics principles

International Nuclear Information System (INIS)

Eom, Kilho; Park, Harold S.; Yoon, Dae Sung; Kwon, Taeyun

2011-01-01

Recent advances in nanotechnology have led to the development of nano-electro-mechanical systems (NEMS) such as nanomechanical resonators, which have recently received significant attention from the scientific community. This is not only due to their capability of label-free detection of bio/chemical molecules at single-molecule (or atomic) resolution for future applications such as the early diagnosis of diseases like cancer, but also due to their unprecedented ability to detect physical quantities such as molecular weight, elastic stiffness, surface stress, and surface elastic stiffness for adsorbed molecules on the surface. Most experimental works on resonator-based molecular detection have been based on the principle that molecular adsorption onto a resonator surface increases the effective mass, and consequently decreases the resonant frequencies of the nanomechanical resonator. However, this principle is insufficient to provide fundamental insights into resonator-based molecular detection at the nanoscale; this is due to recently proposed novel nanoscale detection principles including various effects such as surface effects, nonlinear oscillations, coupled resonance, and stiffness effects. Furthermore, these effects have only recently been incorporated into existing physical models for resonators, and therefore the universal physical principles governing nanoresonator-based detection have not been completely described. Therefore, our objective in this review is to overview the current attempts to understand the underlying mechanisms in nanoresonator-based detection using physical models coupled to computational simulations and/or experiments. Specifically, we will focus on issues of special relevance to the dynamic behavior of nanoresonators and their applications in biological/chemical detection: the resonance behavior of micro/nanoresonators; resonator-based chemical/biological detection; physical models of various nanoresonators such as nanowires, carbon

Rotational structure in molecular infrared spectra

CERN Document Server

di Lauro, Carlo

2013-01-01

Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effe...

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

Fluorescence Molecular Tomography: Principles and Potential for Pharmaceutical Research

Directory of Open Access Journals (Sweden)

Florian Stuker

2011-04-01

Full Text Available Fluorescence microscopic imaging is widely used in biomedical research to study molecular and cellular processes in cell culture or tissue samples. This is motivated by the high inherent sensitivity of fluorescence techniques, the spatial resolution that compares favorably with cellular dimensions, the stability of the fluorescent labels used and the sophisticated labeling strategies that have been developed for selectively labeling target molecules. More recently, two and three-dimensional optical imaging methods have also been applied to monitor biological processes in intact biological organisms such as animals or even humans. These whole body optical imaging approaches have to cope with the fact that biological tissue is a highly scattering and absorbing medium. As a consequence, light propagation in tissue is well described by a diffusion approximation and accurate reconstruction of spatial information is demanding. While in vivo optical imaging is a highly sensitive method, the signal is strongly surface weighted, i.e., the signal detected from the same light source will become weaker the deeper it is embedded in tissue, and strongly depends on the optical properties of the surrounding tissue. Derivation of quantitative information, therefore, requires tomographic techniques such as fluorescence molecular tomography (FMT, which maps the three-dimensional distribution of a fluorescent probe or protein concentration. The combination of FMT with a structural imaging method such as X-ray computed tomography (CT or Magnetic Resonance Imaging (MRI will allow mapping molecular information on a high definition anatomical reference and enable the use of prior information on tissue’s optical properties to enhance both resolution and sensitivity. Today many of the fluorescent assays originally developed for studies in cellular systems have been successfully translated for experimental studies in animals. The opportunity of monitoring molecular

Molecular digital pathology: progress and potential of exchanging molecular data.

Science.gov (United States)

Roy, Somak; Pfeifer, John D; LaFramboise, William A; Pantanowitz, Liron

2016-09-01

Many of the demands to perform next generation sequencing (NGS) in the clinical laboratory can be resolved using the principles of telepathology. Molecular telepathology can allow facilities to outsource all or a portion of their NGS operation such as cloud computing, bioinformatics pipelines, variant data management, and knowledge curation. Clinical pathology laboratories can electronically share diverse types of molecular data with reference laboratories, technology service providers, and/or regulatory agencies. Exchange of electronic molecular data allows laboratories to perform validation of rare diseases using foreign data, check the accuracy of their test results against benchmarks, and leverage in silico proficiency testing. This review covers the emerging subject of molecular telepathology, describes clinical use cases for the appropriate exchange of molecular data, and highlights key issues such as data integrity, interoperable formats for massive genomic datasets, security, malpractice and emerging regulations involved with this novel practice.

Electrostrictive deformations in small carbon clusters, hydrocarbon molecules, and carbon nanotubes

International Nuclear Information System (INIS)

Cabria, I.; Lopez, M. J.; Alonso, J. A.; Amovilli, C.; March, N. H.

2006-01-01

The electrostrictive response of small carbon clusters, hydrocarbon molecules, and carbon nanotubes is investigated using the density functional theory. For ringlike carbon clusters, one can get insight on the deformations induced by an electric field from a simple two-dimensional model in which the positive charge of the carbon ions is smeared out in a circular homogeneous line of charge and the electronic density is calculated for a constant applied electric field within a two-dimensional Thomas-Fermi method. According to the Hellmann-Feynman theorem, this model predicts, for fields of about 1 V/A ring , only a small elongation of the ring clusters in the direction of the electric field. Full three-dimensional density functional calculations with an external electric field show similar small deformations in the ring carbon clusters compared to the simple model. The saturated benzene and phenanthrene hydrocarbon molecules do not experience any deformation, even under the action of relatively intense (1 V/A ring ) electric fields. In contrast, finite carbon nanotubes experience larger elongations (∼2.9%) induced by relatively weak (0.1 V/A ring ) applied electric fields. Both C-C bond length elongation and the deformation of the honeycomb structure contribute equally to the nanotube elongation. The effect of the electric field in hydrogen terminated nanotubes is reduced with respect to the nanotubes with dangling bonds in the edges

Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

Science.gov (United States)

Roychoudhury, Subhayan; O'Regan, David D.; Sanvito, Stefano

2018-05-01

Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.

Coherence and entanglement in the ground state of a bosonic Josephson junction: From macroscopic Schroedinger cat states to separable Fock states

International Nuclear Information System (INIS)

Mazzarella, G.; Toigo, F.; Salasnich, L.; Parola, A.

2011-01-01

We consider a bosonic Josephson junction made of N ultracold and dilute atoms confined by a quasi-one-dimensional double-well potential within the two-site Bose-Hubbard model framework. The behavior of the system is investigated at zero temperature by varying the interatomic interaction from the strongly attractive regime to the repulsive one. We show that the ground state exhibits a crossover from a macroscopic Schroedinger-cat state to a separable Fock state through an atomic coherent regime. By diagonalizing the Bose-Hubbard Hamiltonian we characterize the emergence of the macroscopic cat states by calculating the Fisher information F, the coherence by means of the visibility α of the interference fringes in the momentum distribution, and the quantum correlations by using the entanglement entropy S. Both Fisher information and visibility are shown to be related to the ground-state energy by employing the Hellmann-Feynman theorem. This result, together with a perturbative calculation of the ground-state energy, allows simple analytical formulas for F and α to be obtained over a range of interactions, in excellent agreement with the exact diagonalization of the Bose-Hubbard Hamiltonian. In the attractive regime the entanglement entropy attains values very close to its upper limit for a specific interaction strength lying in the region where coherence is lost and self-trapping sets in.

An overview of molecular marker methods for plants | Semagn ...

African Journals Online (AJOL)

The development and use of molecular markers for the detection and exploitation of DNA polymorphism is one of the most significant developments in the field of molecular genetics. The presence of various types of molecular markers, and differences in their principles, methodologies, and applications require careful ...

Bringing molecules back into molecular evolution.

Directory of Open Access Journals (Sweden)

Claus O Wilke

Full Text Available Much molecular-evolution research is concerned with sequence analysis. Yet these sequences represent real, three-dimensional molecules with complex structure and function. Here I highlight a growing trend in the field to incorporate molecular structure and function into computational molecular-evolution work. I consider three focus areas: reconstruction and analysis of past evolutionary events, such as phylogenetic inference or methods to infer selection pressures; development of toy models and simulations to identify fundamental principles of molecular evolution; and atom-level, highly realistic computational modeling of molecular structure and function aimed at making predictions about possible future evolutionary events.

The quantum universe

Science.gov (United States)

Hey, Anthony J. G.; Walters, Patrick

This book provides a descriptive, popular account of quantum physics. The basic topics addressed include: waves and particles, the Heisenberg uncertainty principle, the Schroedinger equation and matter waves, atoms and nuclei, quantum tunneling, the Pauli exclusion principle and the elements, quantum cooperation and superfluids, Feynman rules, weak photons, quarks, and gluons. The applications of quantum physics to astrophyics, nuclear technology, and modern electronics are addressed.

Tunable hydrogen separation in porous graphene membrane: first-principle and molecular dynamic simulation.

Science.gov (United States)

Tao, Yehan; Xue, Qingzhong; Liu, Zilong; Shan, Meixia; Ling, Cuicui; Wu, Tiantian; Li, Xiaofang

2014-06-11

First-principle density functional theory (DFT) calculation and molecular dynamic (MD) simulation are employed to investigate the hydrogen purification performance of two-dimensional porous graphene material (PG-ESX). First, the pore size of PG-ES1 (3.2775 Å) is expected to show high selectivity of H2 by DFT calculation. Then MD simulations demonstrate the hydrogen purification process of the PG-ESX membrane. The results indicate that the selectivity of H2 over several other gas molecules that often accompany H2 in industrial steam methane reforming or dehydrogenation of alkanes (such as N2, CO, and CH4) is sensitive to the pore size of the membrane. PG-ES and PG-ES1 membranes both exhibit high selectivity for H2 over other gases, but the permeability of the PG-ES membrane is much lower than the PG-ES1 membrane because of the smaller pore size. The PG-ES2 membrane with bigger pores demonstrates low selectivity for H2 over other gases. Energy barrier and electron density have been used to explain the difference of selectivity and permeability of PG-ESX membranes by DFT calculations. The energy barrier for gas molecules passing through the membrane generally increase with the decreasing of pore sizes or increasing of molecule kinetic diameter, due to the different electron overlap between gas and a membrane. The PG-ES1 membrane is far superior to other carbon membranes and has great potential applications in hydrogen purification, energy clean combustion, and making new concept membrane for gas separation.

"New Tools for Forecasting Old Physics at the LHC"

CERN Document Server

CERN. Geneva

2011-01-01

For the LHC to uncover many types of new physics, the "old physics" produced by the Standard Model must be understood very well. For decades, the central theoretical tool for this job was the Feynman diagram expansion. However, Feynman diagrams are just too slow, even on fast computers, to allow adequate precision for complicated LHC events with many jets in the final state. Such events are already visible in the initial LHC data. Over the past few years, alternative methods to Feynman diagrams have come to fruition. These new "on-shell" methods are based on the old principles of unitarity and factorization. They can be much more efficient because they exploit the underlying simplicity of scattering amplitudes, and recycle lower-loop information. I will describe how and why these methods work, and present some of the recent state-of-the-art results that have been obtained with them.

Path probability distribution of stochastic motion of non dissipative systems: a classical analog of Feynman factor of path integral

International Nuclear Information System (INIS)

Lin, T.L.; Wang, R.; Bi, W.P.; El Kaabouchi, A.; Pujos, C.; Calvayrac, F.; Wang, Q.A.

2013-01-01

We investigate, by numerical simulation, the path probability of non dissipative mechanical systems undergoing stochastic motion. The aim is to search for the relationship between this probability and the usual mechanical action. The model of simulation is a one-dimensional particle subject to conservative force and Gaussian random displacement. The probability that a sample path between two fixed points is taken is computed from the number of particles moving along this path, an output of the simulation, divided by the total number of particles arriving at the final point. It is found that the path probability decays exponentially with increasing action of the sample paths. The decay rate increases with decreasing randomness. This result supports the existence of a classical analog of the Feynman factor in the path integral formulation of quantum mechanics for Hamiltonian systems

Feynman variance for neutrons emitted from photo-fission initiated fission chains - a systematic simulation for selected speacal nuclear materials

Energy Technology Data Exchange (ETDEWEB)

Soltz, R. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Danagoulian, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Sheets, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Korbly, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hartouni, E. P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2013-05-22

Theoretical calculations indicate that the value of the Feynman variance, Y2F for the emitted distribution of neutrons from ssionable exhibits a strong monotonic de- pendence on a the multiplication, M, of a quantity of special nuclear material. In 2012 we performed a series of measurements at the Passport Inc. facility using a 9- MeV bremsstrahlung CW beam of photons incident on small quantities of uranium with liquid scintillator detectors. For the set of objects studies we observed deviations in the expected monotonic dependence, and these deviations were later con rmed by MCNP simulations. In this report, we modify the theory to account for the contri- bution from the initial photo- ssion and benchmark the new theory with a series of MCNP simulations on DU, LEU, and HEU objects spanning a wide range of masses and multiplication values.

Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

International Nuclear Information System (INIS)

Bauchy, M.; Kachmar, A.; Micoulaut, M.

2014-01-01

The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27

Improving transition voltage spectroscopy of molecular junctions

DEFF Research Database (Denmark)

Markussen, Troels; Chen, Jingzhe; Thygesen, Kristian Sommer

2011-01-01

Transition voltage spectroscopy (TVS) is a promising spectroscopic tool for molecular junctions. The principles in TVS is to find the minimum on a Fowler-Nordheim plot where ln(I/V2) is plotted against 1/V and relate the voltage at the minimum Vmin to the closest molecular level. Importantly, Vmin...

The contribution of new findings and ideas to the old principles of teratology.

Science.gov (United States)

Jelínek, Richard

2005-01-01

Although the last generally accepted concept of principles of teratology was issued more than 30 years ago, the cause of less than 50% of all congenital anomalies is known and no substantial change in their incidence has been observed worldwide. In the meantime, powerful techniques of molecular biology as well as many sophisticated preventive measures have been introduced with marginal effects on the overall birth defects numbers. In this paper, we follow the history of basic concepts of teratology starting with Isidore Geoffroy Saint-Hilaire and Dareste, followed in the 20th century by James Wilson. Since that time no bright and completely new idea, which would deserve the name principle, has emerged. The advanced molecular studies support the long-existing principles and disclose the great variability of individuals and their responses to adverse exposures. In this way, the future of teratology counseling may be seen in a deep analysis of any individual case.

Molecular thermodynamics of nonideal fluids

CERN Document Server

Lee, Lloyd L

2013-01-01

Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept

Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.

Science.gov (United States)

Tsyshevsky, Roman V; Sharia, Onise; Kuklja, Maija M

2016-02-19

This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

Electron transport in dipyridazine and dipyridimine molecular junctions: a first-principles investigation

Science.gov (United States)

Parashar, Sweta

2018-05-01

We present density functional theory-nonequilibrium Green’s function method for electron transport of dipyridazine and dipyridimine molecular junctions with gold, copper and nickel electrodes. Our investigation reveals that the junctions formed with gold and copper electrodes bridging dipyridazine molecule through thiol anchoring group enhance current as compared to the junctions in which the molecule and electrode were coupled directly. Further, nickel electrode displays weak decrease of current with increase of voltage at about 1.2 V. The result is fully rationalized by means of the distribution of molecular orbitals as well as shift in molecular energy levels and HOMO-LUMO gap with applied bias voltage. Our findings are compared with theoretical and experimental results available for other molecular junctions. Present results predict potential avenues for changing the transport behavior by not only changing the electrodes, but also the position of nitrogen atom and type of anchoring-atom that connect molecule and electrodes, thus extending applications of dipyridazine and dipyridimine molecule in future integrated circuits.

Molecular imaging in neurology and neuroscience

International Nuclear Information System (INIS)

Schreckenberger, M.

2007-01-01

Molecular imaging in neurology and neuroscience is a suspenseful and fast developing tool in order to quantitatively image genomics and proteomics by means of direct and indirect markers. Because of its high-sensitive tracer principle, nuclear medicine imaging has the pioneering task for the methodical progression of molecular imaging. The current development of molecular imaging in neurology changes from the use of indirect markers of gene and protein expression to the direct imaging of the molecular mechanisms. It is the aim of this article to give a short review on the status quo of molecular imaging in neurology with emphasis on clinically relevant aspects. (orig.)

Physical acoustics principles and methods

CERN Document Server

Mason, Warren P

1964-01-01

Physical Acoustics: Principles and Methods, Volume l-Part A focuses on high frequency sound waves in gases, liquids, and solids that have been proven as powerful tools in analyzing the molecular, defect, domain wall, and other types of motions. The selection first tackles wave propagation in fluids and normal solids and guided wave propagation in elongated cylinders and plates. Discussions focus on fundamentals of continuum mechanics; small-amplitude waves in a linear viscoelastic medium; representation of oscillations and waves; and special effects associated with guided elastic waves in plat

Atomic and molecular physics of controlled thermonuclear fusion

International Nuclear Information System (INIS)

Joachain, C.J.; Post, D.E.

1983-01-01

This book attempts to provide a comprehensive introduction to the atomic and molecular physics of controlled thermonuclear fusion, and also a self-contained source from which to start a systematic study of the field. Presents an overview of fusion energy research, general principles of magnetic confinement, and general principles of inertial confinement. Discusses the calculation and measurement of atomic and molecular processes relevant to fusion, and the atomic and molecular physics of controlled thermonuclear research devices. Topics include recent progress in theoretical methods for atomic collisions; current theoretical techniques for electron-atom and electronion scattering; experimental aspects of electron impact ionization and excitation of positive ions; the theory of charge exchange and ionization by heavy particles; experiments on electron capture and ionization by multiply charged ions; Rydberg states; atomic and molecular processes in high temperature, low-density magnetically confined plasmas; atomic processes in high-density plasmas; the plasma boundary region and the role of atomic and molecular processes; neutral particle beam production and injection; spectroscopic plasma diagnostics; and particle diagnostics for magnetic fusion experiments

Micro-/nanostructured multicomponent molecular materials: design, assembly, and functionality.

Science.gov (United States)

Yan, Dongpeng

2015-03-23

Molecule-based micro-/nanomaterials have attracted considerable attention because their properties can vary greatly from the corresponding macro-sized bulk systems. Recently, the construction of multicomponent molecular solids based on crystal engineering principles has emerged as a promising alternative way to develop micro-/nanomaterials. Unlike single-component materials, the resulting multicomponent systems offer the advantages of tunable composition, and adjustable molecular arrangement, and intermolecular interactions within their solid states. The study of these materials also supplies insight into how the crystal structure, molecular components, and micro-/nanoscale effects can influence the performance of molecular materials. In this review, we describe recent advances and current directions in the assembly and applications of crystalline multicomponent micro-/nanostructures. Firstly, the design strategies for multicomponent systems based on molecular recognition and crystal engineering principles are introduced. Attention is then focused on the methods of fabrication of low-dimensional multicomponent micro-/nanostructures. Their new applications are also outlined. Finally, we briefly discuss perspectives for the further development of these molecular crystalline micro-/nanomaterials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Science.gov (United States)

Chen, Mohan; Abrams, T.; Jaworski, M. A.; Carter, Emily A.

2016-01-01

Because of lithium’s possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. We predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiDβ , β =0.25 , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid-solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. We also observe formation of some D2 molecules at high D concentrations.

First-principles simulations of heat transport

Science.gov (United States)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

2017-11-01

Advances in understanding heat transport in solids were recently reported by both experiment and theory. However an efficient and predictive quantum simulation framework to investigate thermal properties of solids, with the same complexity as classical simulations, has not yet been developed. Here we present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at close to equilibrium conditions, which only requires calculations of first-principles trajectories and atomic forces, thus avoiding direct computation of heat currents and energy densities. In addition the method requires much shorter sequential simulation times than ordinary molecular dynamics techniques, making it applicable within density functional theory. We discuss results for a representative oxide, MgO, at different temperatures and for ordered and nanostructured morphologies, showing the performance of the method in different conditions.

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

How many molecular subtypes? Implications of the unique tumor principle in personalized medicine.

Science.gov (United States)

Ogino, Shuji; Fuchs, Charles S; Giovannucci, Edward

2012-07-01

Cancers are complex multifactorial diseases. For centuries, conventional organ-based classification system (i.e., breast cancer, lung cancer, colon cancer, colorectal cancer, prostate cancer, lymphoma, leukemia, and so on) has been utilized. Recently, molecular diagnostics has become an essential component in clinical decision-making. However, tumor evolution and behavior cannot accurately be predicted, despite numerous research studies reporting promising tumor biomarkers. To advance molecular diagnostics, a better understanding of intratumor and intertumor heterogeneity is essential. Tumor cells interact with the extracellular matrix and host non-neoplastic cells in the tumor microenvironment, which is influenced by genomic variation, hormones, and dietary, lifestyle and environmental exposures, implicated by molecular pathological epidemiology. Essentially, each tumor possesses its own unique characteristics in terms of molecular make-up, tumor microenvironment and interactomes within and between neoplastic and host cells. Starting from the unique tumor concept and paradigm, we can better classify tumors by molecular methods, and move closer toward personalized cancer medicine and prevention.

Molecular Theory of the Living Cell Concepts, Molecular Mechanisms, and Biomedical Applications

CERN Document Server

Ji, Sungchul

2012-01-01

This book presents a comprehensive molecular theory of the living cell based on over thirty concepts, principles and laws imported from thermodynamics, statistical mechanics, quantum mechanics, chemical kinetics, informatics, computer science, linguistics, semiotics, and philosophy. The author formulates physically, chemically and enzymologically realistic molecular mechanisms to account for the basic living processes such as ligand-receptor interactions, protein folding, single-molecule enzymic catalysis, force-generating mechanisms in molecular motors, signal transduction, regulation of the genome-wide RNA metabolism, morphogenesis, the micro-macro coupling in coordination dynamics, the origin of life, and the mechanisms of biological evolution itself. Possible solutions to basic and practical problems facing contemporary biology and biomedical sciences have been suggested, including pharmacotheragnostics and personalized medicine.

The beauty of physics patterns, principles, and perspectives

CERN Document Server

Rau, A R P

2014-01-01

The beauty of physics lies in its coherence in terms of a few fundamental concepts and principles. Even physicists have occasion to marvel at the overarching reach of basic principles and their ability to account for features stretching from the microscopic sub-atomic world to the cosmological expanses of the Universe. While mathematics is its natural language, physics is mostly about patterns, connections, and relations between objects and phenomena, and it is this aspect that is emphasized in this book. Since science tries to connect phenomena that at first sight appear widely different, while boiling them down to a small set of essential principles and laws, metaphor and analogy pervade our subject. Consider the pendulum, its swing from one extreme to the other often invoked in social or economic contexts. In molecular vibrations, such as in the CO2 molecule, the quantum motions of electrons and nuclei are metaphorically the pendulums. In electromagnetic radiation, including the visible light we observe, t...

Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

Directory of Open Access Journals (Sweden)

Roman V. Tsyshevsky

2016-02-01

Full Text Available This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

Light-driven molecular machine at ITIES

International Nuclear Information System (INIS)

Kornyshev, Alexei A; Kuimova, Marina; Kuznetsov, Alexander M; Ulstrup, Jens; Urbakh, Michael

2007-01-01

We suggest a principle of operation of a new molecular device that transforms the energy of light into repetitive mechanical motions. Such a device can also serve as a model system for the study of the effect of electric field on intramolecular electron transfer. We discuss the design of suitable molecular systems and the methods that may monitor the 'performance' of such a machine

Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)

2014-11-21

The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27

Observing invisible machines with invisible light: The mechanics of molecular machines

NARCIS (Netherlands)

Panman, M.R.

2013-01-01

Over the past few decades, chemists have designed and constructed a large variety of artificial molecular machines. Understanding of the fundamental principles behind motion at the molecular scale is key to the development of such devices. Motion at the molecular level is very different from that

First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube

International Nuclear Information System (INIS)

Agusta, M K; Prasetiyo, I; Saputro, A G; Dipojono, H K; Maezono, R

2016-01-01

Investigation on carbon nanotube (CNT) filled by Helium (He) atoms is conducted using Density Functional Theory and Molecular Dynamics Simulation. It reveals that He atom is repelled by CNT's wall and find its stable position at the tube center. Vibrational analysis on modes corespond to radial inward and outward breathing movement of CNT shows that He filling tends to pull the CNT wall in inward direction. Furthermore, examination on C-C stretch mode reveals that the existence of He improve the stiffness of CNT's wall. Molecular dynamics calculations which are done on (3,3) and (5,5) nanotube with 0.25 gr/cm 3 and 0.5 gr/cm 3 He density at 300 K and 1500 K confirms the increase of stiffness of CNT wall by interaction with He atoms. Effects of variation of chirality, temperature and He density on CNT wall stiffness is also reported. (paper)

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...

Principles of Bioenergetics

CERN Document Server

Skulachev, Vladimir P; Kasparinsky, Felix O

2013-01-01

Principles of Bioenergetics summarizes one of the quickly growing branches of modern biochemistry. Bioenergetics concerns energy transductions occurring in living systems and this book pays special attention to molecular mechanisms of these processes. The main subject of the book is the "energy coupling membrane" which refers to inner membranes of intracellular organelles, for example, mitochondria and chloroplasts. Cellular cytoplasmic membranes where respiratory and photosynthetic energy transducers, as well as ion-transporting ATP-synthases (ATPases) are also part of this membrane. Significant attention is paid to the alternative function of mitochondria as generators of reactive oxygen species (ROS) that mediate programmed death of cells (apoptosis and necrosis) and organisms (phenoptosis). The latter process is considered as a key mechanism of aging which may be suppressed by mitochondria-targeted antioxidants.

Advance of molecular marker application in the tobacco research ...

African Journals Online (AJOL)

Tobacco (Nicotiana spp.) is one of the most important commercial crops in the world. During the last two decades, molecular markers have entered the scene of genetic improvement in different fields of agricultural research. The principles and characteristics of several molecular markers such as RFLP, RAPD, AFLP, ...

Physical Principles of Discrete Hierarchies Formation in Protein Macromolecules

Science.gov (United States)

Malyshko, E. V.; Tverdislov, V. A.

2017-11-01

A model for chiral periodicity with alternating chiral sense in hierarchies of protein and nucleic acid structures is proposed and substantiated. Regular alternation of the chirality sense is revealed in transitions from the lowest to higher levels of structural-functional organization in proteins where it is L-D-L-D. The stratification principle combines the ideas of biomacromolecules folding and molecular biological machines.

Measurement of Feynman-x spectra of photons and neutrons in the very forward direction in deep-inelastic scattering at HERA

International Nuclear Information System (INIS)

Andreev, V.; Baghdasaryan, A.; Begzsuren, K.

2014-03-01

Measurements of normalised cross sections for the production of photons and neutrons at very small angles with respect to the proton beam direction in deep-inelastic ep scattering at HERA are presented as a function of the Feynman variable x F and of the centre-of-mass energy of the virtual photon-proton system W. The data are taken with the H1 detector in the years 2006 and 2007 and correspond to an integrated luminosity of 131 pb -1 . The measurement is restricted to photons and neutrons in the pseudorapidity range η > 7.9 and covers the range of negative four momentum transfer squared at the positron vertex 6 2 2 , of inelasticity 0.05 F dependent cross sections is investigated. Predictions of deep-inelastic scattering models and of models for hadronic interactions of high energy cosmic rays are compared to the measured cross sections.

Physics Without Physics. The Power of Information-theoretical Principles

Science.gov (United States)

D'Ariano, Giacomo Mauro

2017-01-01

David Finkelstein was very fond of the new information-theoretic paradigm of physics advocated by John Archibald Wheeler and Richard Feynman. Only recently, however, the paradigm has concretely shown its full power, with the derivation of quantum theory (Chiribella et al., Phys. Rev. A 84:012311, 2011; D'Ariano et al., 2017) and of free quantum field theory (D'Ariano and Perinotti, Phys. Rev. A 90:062106, 2014; Bisio et al., Phys. Rev. A 88:032301, 2013; Bisio et al., Ann. Phys. 354:244, 2015; Bisio et al., Ann. Phys. 368:177, 2016) from informational principles. The paradigm has opened for the first time the possibility of avoiding physical primitives in the axioms of the physical theory, allowing a re-foundation of the whole physics over logically solid grounds. In addition to such methodological value, the new information-theoretic derivation of quantum field theory is particularly interesting for establishing a theoretical framework for quantum gravity, with the idea of obtaining gravity itself as emergent from the quantum information processing, as also suggested by the role played by information in the holographic principle (Susskind, J. Math. Phys. 36:6377, 1995; Bousso, Rev. Mod. Phys. 74:825, 2002). In this paper I review how free quantum field theory is derived without using mechanical primitives, including space-time, special relativity, Hamiltonians, and quantization rules. The theory is simply provided by the simplest quantum algorithm encompassing a countable set of quantum systems whose network of interactions satisfies the three following simple principles: homogeneity, locality, and isotropy. The inherent discrete nature of the informational derivation leads to an extension of quantum field theory in terms of a quantum cellular automata and quantum walks. A simple heuristic argument sets the scale to the Planck one, and the currently observed regime where discreteness is not visible is the so-called "relativistic regime" of small wavevectors, which

Molecular current switch: principles and photoelectronic characterization of the model system

Czech Academy of Sciences Publication Activity Database

Vala, M.; Weiter, M.; Nešpůrek, Stanislav

2005-01-01

Roč. 15, č. 3 (2005), s. 28 ISSN 1210-7409 Institutional research plan: CEZ:AV0Z40500505 Keywords : molecular electronics * photochromism * charge transport Subject RIV: CD - Macromolecular Chemistry

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Common Principles of Molecular Electronics and Nanoscale Electrochemistry.

Science.gov (United States)

Bueno, Paulo Roberto

2018-05-24

The merging of nanoscale electronics and electrochemistry can potentially modernize the way electronic devices are currently engineered or constructed. It is well known that the greatest challenges will involve not only miniaturizing and improving the performance of mobile devices, but also manufacturing reliable electrical vehicles, and engineering more efficient solar panels and energy storage systems. These are just a few examples of how technological innovation is dependent on both electrochemical and electronic elements. This paper offers a conceptual discussion of this central topic, with particular focus on the impact that uniting physical and chemical concepts at a nanoscale could have on the future development of electroanalytical devices. The specific example to which this article refers pertains to molecular diagnostics, i.e., devices that employ physical and electrochemical concepts to diagnose diseases.

Fundamental Approaches in Molecular Biology for Communication Sciences and Disorders

Science.gov (United States)

Bartlett, Rebecca S.; Jette, Marie E.; King, Suzanne N.; Schaser, Allison; Thibeault, Susan L.

2012-01-01

Purpose: This contemporary tutorial will introduce general principles of molecular biology, common deoxyribonucleic acid (DNA), ribonucleic acid (RNA), and protein assays and their relevance in the field of communication sciences and disorders. Method: Over the past 2 decades, knowledge of the molecular pathophysiology of human disease has…

EVOLUTIONARY FOUNDATIONS FOR MOLECULAR MEDICINE

Science.gov (United States)

Nesse, Randolph M.; Ganten, Detlev; Gregory, T. Ryan; Omenn, Gilbert S.

2015-01-01

Evolution has long provided a foundation for population genetics, but many major advances in evolutionary biology from the 20th century are only now being applied in molecular medicine. They include the distinction between proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are further transforming evolutionary biology and creating yet more opportunities for progress at the interface of evolution with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and others to speed the development of evolutionary molecular medicine. PMID:22544168

Analytical and molecular dynamical investigations of the influence of molecular vibrations upon the (e,2e) electron momentum distributions of furan

International Nuclear Information System (INIS)

Morini, F; Deleuze, M S; Watanabe, N; Takahashi, M

2015-01-01

The role of molecular vibrations has been theoretically investigated in the electronic ground state on the (e, 2e) valence orbital momentum profiles of furan by means of two complementary approaches. The first one relies upon the principles of Born-Oppenheimer Molecular Dynamics (BOMD), whereas the second one, referred as Harmonic Analytical Quantum Mechanical (HAQM) approach, includes on quantum-mechanical (paper)

Bernoulli's Principle

Science.gov (United States)

Hewitt, Paul G.

2004-01-01

Some teachers have difficulty understanding Bernoulli's principle particularly when the principle is applied to the aerodynamic lift. Some teachers favor using Newton's laws instead of Bernoulli's principle to explain the physics behind lift. Some also consider Bernoulli's principle too difficult to explain to students and avoid teaching it…

Multi-Scale Molecular Deconstruction of the Serotonin Neuron System.

Science.gov (United States)

Okaty, Benjamin W; Freret, Morgan E; Rood, Benjamin D; Brust, Rachael D; Hennessy, Morgan L; deBairos, Danielle; Kim, Jun Chul; Cook, Melloni N; Dymecki, Susan M

2015-11-18

Serotonergic (5HT) neurons modulate diverse behaviors and physiology and are implicated in distinct clinical disorders. Corresponding diversity in 5HT neuronal phenotypes is becoming apparent and is likely rooted in molecular differences, yet a comprehensive approach characterizing molecular variation across the 5HT system is lacking, as is concomitant linkage to cellular phenotypes. Here we combine intersectional fate mapping, neuron sorting, and genome-wide RNA-seq to deconstruct the mouse 5HT system at multiple levels of granularity-from anatomy, to genetic sublineages, to single neurons. Our unbiased analyses reveal principles underlying system organization, 5HT neuron subtypes, constellations of differentially expressed genes distinguishing subtypes, and predictions of subtype-specific functions. Using electrophysiology, subtype-specific neuron silencing, and conditional gene knockout, we show that these molecularly defined 5HT neuron subtypes are functionally distinct. Collectively, this resource classifies molecular diversity across the 5HT system and discovers sertonergic subtypes, markers, organizing principles, and subtype-specific functions with potential disease relevance. Copyright © 2015 Elsevier Inc. All rights reserved.

Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

Science.gov (United States)

Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

2018-04-09

First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

Molecular Population Genetics.

Science.gov (United States)

Casillas, Sònia; Barbadilla, Antonio

2017-03-01

Molecular population genetics aims to explain genetic variation and molecular evolution from population genetics principles. The field was born 50 years ago with the first measures of genetic variation in allozyme loci, continued with the nucleotide sequencing era, and is currently in the era of population genomics. During this period, molecular population genetics has been revolutionized by progress in data acquisition and theoretical developments. The conceptual elegance of the neutral theory of molecular evolution or the footprint carved by natural selection on the patterns of genetic variation are two examples of the vast number of inspiring findings of population genetics research. Since the inception of the field, Drosophila has been the prominent model species: molecular variation in populations was first described in Drosophila and most of the population genetics hypotheses were tested in Drosophila species. In this review, we describe the main concepts, methods, and landmarks of molecular population genetics, using the Drosophila model as a reference. We describe the different genetic data sets made available by advances in molecular technologies, and the theoretical developments fostered by these data. Finally, we review the results and new insights provided by the population genomics approach, and conclude by enumerating challenges and new lines of inquiry posed by increasingly large population scale sequence data. Copyright © 2017 Casillas and Barbadilla.

Use of Modular Approach to Obtain Molecular Glasses for Photonics: Triphenyl Moieties

OpenAIRE

Traskovskis, K; Kokars, V; Tokmakovs, A; Mihailovs, I; Rutkis, M

2012-01-01

Small molecular weight amorphous phase forming materials is a new emerging class of electro optical materials. While general principles linking molecular structure and material thermal and amorphous phase stability characteristics remain unresolved, molecular glasses have several considerable advantages such as relatively simple synthesis and purification, increased chromophore density and well defined structure. A wide spread strategy for obtaining molecular compounds capable of forming stab...

Molecularly targeted therapeutic radiopharmaceuticals

International Nuclear Information System (INIS)

Saw, M.M.

2007-01-01

Full text: It is generally agreed that current focus of nuclear medicine development should be on molecular imaging and therapy. Though, the widespread use of the terminology 'molecular imaging' is quite recent, nuclear medicine has used molecular imaging techniques for more than 20 years ago. A variety of radiopharmaceuticals have been introduced for the internal therapy of malignant and inflammatory lesions in nuclear medicine. In the field of bio/medical imaging, nuclear medicine is one of the disciplines which has the privilege of organized and well developed chemistry/ pharmacy section; radio-chemistry/radiopharmacy. Fundamental principles have been developed more than 40 years ago and advanced research is going well into postgenomic era. The genomic revolution and dramatically increased insight in the molecular mechanisms underlying pathology have led to paradigm shift in drug development. Likewise does in the nuclear medicine. Here, the author will present current clinical and pre-clinical therapeutic radiopharmaceuticals based on molecular targets such as membrane-bound receptors, enzymes, nucleic acids, sodium iodide symporter, etc, in correlation with fundamentals of radiopharmacy. (author)

First-principles study of point-defect production in Si and SiC

International Nuclear Information System (INIS)

Windl, W.; Lenosky, T.J.; Kress, J.D.; Voter, A.F.

1998-03-01

The authors have calculated the displacement-threshold energy E(d) for point-defect production in Si and SiC using empirical potentials, tight-binding, and first-principles methods. They show that -- depending on the knock-on direction -- 64-atom simulation cells can be sufficient to allow a nearly finite-size-effect-free calculation, thus making the use of first-principles methods possible. They use molecular dynamics (MD) techniques and propose the use of a sudden approximation which agrees reasonably well with the MD results for selected directions and which allows estimates of Ed without employing an MD simulation and the use of computationally demanding first-principles methods. Comparing the results with experiment, the authors find the full self-consistent first-principles method in conjunction with the sudden approximation to be a reliable and easy method to predict E d . Furthermore, they have examined the temperature dependence of E d for C in SiC and found it to be negligible

[Relevance of big data for molecular diagnostics].

Science.gov (United States)

Bonin-Andresen, M; Smiljanovic, B; Stuhlmüller, B; Sörensen, T; Grützkau, A; Häupl, T

2018-04-01

Big data analysis raises the expectation that computerized algorithms may extract new knowledge from otherwise unmanageable vast data sets. What are the algorithms behind the big data discussion? In principle, high throughput technologies in molecular research already introduced big data and the development and application of analysis tools into the field of rheumatology some 15 years ago. This includes especially omics technologies, such as genomics, transcriptomics and cytomics. Some basic methods of data analysis are provided along with the technology, however, functional analysis and interpretation requires adaptation of existing or development of new software tools. For these steps, structuring and evaluating according to the biological context is extremely important and not only a mathematical problem. This aspect has to be considered much more for molecular big data than for those analyzed in health economy or epidemiology. Molecular data are structured in a first order determined by the applied technology and present quantitative characteristics that follow the principles of their biological nature. These biological dependencies have to be integrated into software solutions, which may require networks of molecular big data of the same or even different technologies in order to achieve cross-technology confirmation. More and more extensive recording of molecular processes also in individual patients are generating personal big data and require new strategies for management in order to develop data-driven individualized interpretation concepts. With this perspective in mind, translation of information derived from molecular big data will also require new specifications for education and professional competence.

Molecular Frame Reconstruction Using Time-Domain Photoionization Interferometry.

Science.gov (United States)

Marceau, Claude; Makhija, Varun; Platzer, Dominique; Naumov, A Yu; Corkum, P B; Stolow, Albert; Villeneuve, D M; Hockett, Paul

2017-08-25

Photoionization of molecular species is, essentially, a multipath interferometer with both experimentally controllable and intrinsic molecular characteristics. In this work, XUV photoionization of impulsively aligned molecular targets (N_{2}) is used to provide a time-domain route to "complete" photoionization experiments, in which the rotational wave packet controls the geometric part of the photoionization interferometer. The data obtained is sufficient to determine the magnitudes and phases of the ionization matrix elements for all observed channels, and to reconstruct molecular frame interferograms from lab frame measurements. In principle, this methodology provides a time-domain route to complete photoionization experiments and the molecular frame, which is generally applicable to any molecule (no prerequisites), for all energies and ionization channels.

Compensation effects in molecular interactions and the quantum chemical le Chatelier principle.

Science.gov (United States)

Mezey, Paul G

2015-05-28

Components of molecular interactions and various changes in the components of total energy changes during molecular processes typically exhibit some degrees of compensation. This may be as prominent as the over 90% compensation of the electronic energy and nuclear repulsion energy components of the total energy in some conformational changes. Some of these compensations are enhanced by solvent effects. For various arrangements of ions in a solvent, however, not only compensation but also a formal, mutual enhancement between the electronic energy and nuclear repulsion energy components of the total energy may also occur, when the tools of nuclear charge variation are applied to establish quantum chemically rigorous energy inequalities.

Design principles and developmental mechanisms underlying retinal mosaics.

Science.gov (United States)

Reese, Benjamin E; Keeley, Patrick W

2015-08-01

Most structures within the central nervous system (CNS) are composed of different types of neuron that vary in both number and morphology, but relatively little is known about the interplay between these two features, i.e. about the population dynamics of a given cell type. How such arrays of neurons are distributed within a structure, and how they differentiate their dendrites relative to each other, are issues that have recently drawn attention in the invertebrate nervous system, where the genetic and molecular underpinnings of these organizing principles are being revealed in exquisite detail. The retina is one of the few locations where these principles have been extensively studied in the vertebrate CNS, indeed, where the design principles of 'mosaic regularity' and 'uniformity of coverage' were first explicitly defined, quantified, and related to each other. Recent studies have revealed a number of genes that influence the formation of these histotypical features in the retina, including homologues of those invertebrate genes, although close inspection reveals that they do not always mediate comparable developmental processes nor elucidate fundamental design principles. The present review considers just how pervasive these features of 'mosaic regularity' and 'uniform dendritic coverage' are within the mammalian retina, discussing the means by which such features can be assessed in the mature and developing nervous system and examining the limitations associated with those assessments. We then address the extent to which these two design principles co-exist within different populations of neurons, and how they are achieved during development. Finally, we consider the neural phenotypes obtained in mutant nervous systems, to address whether a prospective gene of interest underlies those very design principles. © 2014 The Authors. Biological Reviews © 2014 Cambridge Philosophical Society.

Structural principles in network glasses

International Nuclear Information System (INIS)

Boolchand, P.

1986-01-01

Substantial progress in decoding the structure of network glasses has taken place in the past few years. Crucial insights into the molecular structure of glasses have emerged by application of Raman bond and Moessbauer site spectroscopy. In this context, the complimentary role of each spectroscopy as a check on the interpretation of the other, is perhaps one of the more significant developments in the field. New advances in the theory of the subject have also taken place. It is thus appropriate to inquire what general principles if any, have emerged on the structure of real glasses. The author reviews some of the principal ideas on the structure of inorganic network glasses with the aid of specific examples. (Auth.)

Test on the Effectiveness of the Sum over Paths Approach in Favoring the Construction of an Integrated Knowledge of Quantum Physics in High School

Science.gov (United States)

Malgieri, Massimiliano; Onorato, Pasquale; De Ambrosis, Anna

2017-01-01

In this paper we present the results of a research-based teaching-learning sequence on introductory quantum physics based on Feynman's sum over paths approach in the Italian high school. Our study focuses on students' understanding of two founding ideas of quantum physics, wave particle duality and the uncertainty principle. In view of recent…

Applications of molecular markers in the discrimination of Panax species and Korean ginseng cultivars (Panax ginseng

Directory of Open Access Journals (Sweden)

Ick Hyun Jo

2017-10-01

Full Text Available The development of molecular markers is one of the most useful methods for molecular breeding and marker-based molecular associated selections. Even though there is less information on the reference genome, molecular markers are indispensable tools for determination of genetic variation and identification of species with high levels of accuracy and reproducibility. The demand for molecular approaches for marker-based breeding and genetic discriminations in Panax species has greatly increased in recent times and has been successfully applied for various purposes. However, owing to the existence of diverse molecular techniques and differences in their principles and applications, there should be careful consideration while selecting appropriate marker types. In this review, we outline the recent status of different molecular marker applications in ginseng research and industrial fields. In addition, we discuss the basic principles, requirements, and advantages and disadvantages of the most widely used molecular markers, including restriction fragment length polymorphism, random amplified polymorphic DNA, sequence tag sites, simple sequence repeats, and single nucleotide polymorphisms.

Applications of molecular markers in the discrimination of Panax species and Korean ginseng cultivars (Panax ginseng).

Science.gov (United States)

Jo, Ick Hyun; Kim, Young Chang; Kim, Dong Hwi; Kim, Kee Hong; Hyun, Tae Kyung; Ryu, Hojin; Bang, Kyong Hwan

2017-10-01

The development of molecular markers is one of the most useful methods for molecular breeding and marker-based molecular associated selections. Even though there is less information on the reference genome, molecular markers are indispensable tools for determination of genetic variation and identification of species with high levels of accuracy and reproducibility. The demand for molecular approaches for marker-based breeding and genetic discriminations in Panax species has greatly increased in recent times and has been successfully applied for various purposes. However, owing to the existence of diverse molecular techniques and differences in their principles and applications, there should be careful consideration while selecting appropriate marker types. In this review, we outline the recent status of different molecular marker applications in ginseng research and industrial fields. In addition, we discuss the basic principles, requirements, and advantages and disadvantages of the most widely used molecular markers, including restriction fragment length polymorphism, random amplified polymorphic DNA, sequence tag sites, simple sequence repeats, and single nucleotide polymorphisms.

Materials learning from life: concepts for active, adaptive and autonomous molecular systems.

Science.gov (United States)

Merindol, Rémi; Walther, Andreas

2017-09-18

Bioinspired out-of-equilibrium systems will set the scene for the next generation of molecular materials with active, adaptive, autonomous, emergent and intelligent behavior. Indeed life provides the best demonstrations of complex and functional out-of-equilibrium systems: cells keep track of time, communicate, move, adapt, evolve and replicate continuously. Stirred by the understanding of biological principles, artificial out-of-equilibrium systems are emerging in many fields of soft matter science. Here we put in perspective the molecular mechanisms driving biological functions with the ones driving synthetic molecular systems. Focusing on principles that enable new levels of functionalities (temporal control, autonomous structures, motion and work generation, information processing) rather than on specific material classes, we outline key cross-disciplinary concepts that emerge in this challenging field. Ultimately, the goal is to inspire and support new generations of autonomous and adaptive molecular devices fueled by self-regulating chemistry.

Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations

Energy Technology Data Exchange (ETDEWEB)

He, Yang [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Chen, Changfeng, E-mail: chen_c_f@163.com [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Yu, Haobo [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Lu, Guiwu [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China)

2017-01-15

Highlights: • The structures of water compact layer on Pt(111) at different temperature were calculated. • The feature of chemical bond between water molecules and Pt (111) surface was discussed with temperature increased. • Temperature dependence of electrical strengths and capacitances of compact layer on Pt (111) surface was calculated. - Abstract: Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The O−H bonds of more water molecules point toward the Pt surface to form Pt−H covalent bonds with increasing temperature, which weaken the corresponding O−H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm{sup 2}, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.

First principles molecular dynamics insight into acid-base chemistry of clay minerals

International Nuclear Information System (INIS)

Liu, Xiandong; Lu, Xiancai; Wang, Rucheng; Meijer, Evert Jan

2012-01-01

Document available in extended abstract form only. Microscopic knowledge on the interfaces between clay minerals (2:1- and 1:1-type) and water is critical for both understanding natural processes and guiding development of advanced hybrid materials. Due to the unique layered structures of clay minerals, their surfaces are usually grouped into basal surfaces and edge surfaces (i.e. broken surfaces). Thanks to previous studies, structures and properties of basal surfaces have been well recognized: these surfaces are terminated with siloxanes and surface Si-O six-member rings normally act as the adsorbing sites of cations. In contrast, edge surfaces are more complicated structures and have more subtle chemical properties. On these surfaces, there are a lot of dangling bonds and under ambient conditions they are usually saturated by chemically adsorbed waters. These edge groups are usually amphoteric, which is responsible to the pH dependent behaviors of many interfacial processes, such as cations complexing. For example, adsorption of heavy metal cations (e.g. Ni 2+ , Co 2+ , Zn 2+ , Cd 2+ ) on clay basal surfaces is through cation exchange mechanism and that is hardly influenced by environmental pH. In contrast, it has been well accepted that the adsorption on edge surfaces is pH-dependent. The ubiquitous isomorphic substitutions further increase the complexity of their interfacial chemistry. Due to the high heterogeneity and rather small sizes, it is quite difficult to reveal the complex interfacial chemistry with experiments alone. FPMD method (first principles molecular dynamics), a combination of density functional theory and molecular dynamics, can provide valuable information. With FPMD [1, 2] and free-energy calculation techniques [3, 4], we investigated the microscopic structures and acid chemistry of these clay-water interfaces [5, 6]. According to systematic simulations, the following has been achieved. (1) Acidity of interlayer waters. The simulations show

The gauge principle vs. the equivalence principle

International Nuclear Information System (INIS)

Gates, S.J. Jr.

1984-01-01

Within the context of field theory, it is argued that the role of the equivalence principle may be replaced by the principle of gauge invariance to provide a logical framework for theories of gravitation

Elastic and inelastic electrons in the double-slit experiment: A variant of Feynman's which-way set-up.

Science.gov (United States)

Frabboni, Stefano; Gazzadi, Gian Carlo; Grillo, Vincenzo; Pozzi, Giulio

2015-07-01

Modern nanotechnology tools allowed us to prepare slits of 90 nm width and 450 nm spacing in a screen almost completely opaque to 200 keV electrons. Then by covering both slits with a layer of amorphous material and carrying out the experiment in a conventional transmission electron microscope equipped with an energy filter we can demonstrate that the diffraction pattern, taken by selecting the elastically scattered electrons, shows the presence of interference fringes, but with a bimodal envelope which can be accounted for by taking into account the non-constant thickness of the deposited layer. However, the intensity of the inelastically scattered electrons in the diffraction plane is very broad and at the limit of detectability. Therefore the experiment was repeated using an aluminum film and a microscope also equipped with a Schottky field emission gun. It was thus possible to observe also the image due to the inelastically scattered electron, which does not show interference phenomena both in the Fraunhofer or Fresnel regimes. If we assume that inelastic scattering through the thin layer covering the slits provides the dissipative process of interaction responsible for the localization mechanism, then these experiments can be considered a variant of the Feynman which-way thought experiment. Copyright © 2015 Elsevier B.V. All rights reserved.

Light-driven molecular machine at ITIES

DEFF Research Database (Denmark)

Kornyshev, A.A.; Kuimova, M.; Kuznetsov, A.M.

2007-01-01

We suggest a principle of operation of a new molecular device that transforms the energy of light into repetitive mechanical motions. Such a device can also serve as a model system for the study of the effect of electric field on intramolecular electron transfer. We discuss the design of suitable...

Organizing principles as tools for bridging the gap between system theory and biological experimentation.

Science.gov (United States)

Mekios, Constantinos

2016-04-01

Twentieth-century theoretical efforts towards the articulation of general system properties came short of having the significant impact on biological practice that their proponents envisioned. Although the latter did arrive at preliminary mathematical formulations of such properties, they had little success in showing how these could be productively incorporated into the research agenda of biologists. Consequently, the gap that kept system-theoretic principles cut-off from biological experimentation persisted. More recently, however, simple theoretical tools have proved readily applicable within the context of systems biology. In particular, examples reviewed in this paper suggest that rigorous mathematical expressions of design principles, imported primarily from engineering, could produce experimentally confirmable predictions of the regulatory properties of small biological networks. But this is not enough for contemporary systems biologists who adopt the holistic aspirations of early systemologists, seeking high-level organizing principles that could provide insights into problems of biological complexity at the whole-system level. While the presented evidence is not conclusive about whether this strategy could lead to the realization of the lofty goal of a comprehensive explanatory integration, it suggests that the ongoing quest for organizing principles is pragmatically advantageous for systems biologists. The formalisms postulated in the course of this process can serve as bridges between system-theoretic concepts and the results of molecular experimentation: they constitute theoretical tools for generalizing molecular data, thus producing increasingly accurate explanations of system-wide phenomena.

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

Phylogenetic molecular function annotation

International Nuclear Information System (INIS)

Engelhardt, Barbara E; Jordan, Michael I; Repo, Susanna T; Brenner, Steven E

2009-01-01

It is now easier to discover thousands of protein sequences in a new microbial genome than it is to biochemically characterize the specific activity of a single protein of unknown function. The molecular functions of protein sequences have typically been predicted using homology-based computational methods, which rely on the principle that homologous proteins share a similar function. However, some protein families include groups of proteins with different molecular functions. A phylogenetic approach for predicting molecular function (sometimes called 'phylogenomics') is an effective means to predict protein molecular function. These methods incorporate functional evidence from all members of a family that have functional characterizations using the evolutionary history of the protein family to make robust predictions for the uncharacterized proteins. However, they are often difficult to apply on a genome-wide scale because of the time-consuming step of reconstructing the phylogenies of each protein to be annotated. Our automated approach for function annotation using phylogeny, the SIFTER (Statistical Inference of Function Through Evolutionary Relationships) methodology, uses a statistical graphical model to compute the probabilities of molecular functions for unannotated proteins. Our benchmark tests showed that SIFTER provides accurate functional predictions on various protein families, outperforming other available methods.

Understanding molecular simulation from algorithms to applications

CERN Document Server

Frenkel, Daan

2001-01-01

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the ""recipes"" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practic

Molecular Level Design Principle behind Optimal Sizes of Photosynthetic LH2 Complex: Taming Disorder through Cooperation of Hydrogen Bonding and Quantum Delocalization.

Science.gov (United States)

Jang, Seogjoo; Rivera, Eva; Montemayor, Daniel

2015-03-19

The light harvesting 2 (LH2) antenna complex from purple photosynthetic bacteria is an efficient natural excitation energy carrier with well-known symmetric structure, but the molecular level design principle governing its structure-function relationship is unknown. Our all-atomistic simulations of nonnatural analogues of LH2 as well as those of a natural LH2 suggest that nonnatural sizes of LH2-like complexes could be built. However, stable and consistent hydrogen bonding (HB) between bacteriochlorophyll and the protein is shown to be possible only near naturally occurring sizes, leading to significantly smaller disorder than for nonnatural ones. Extensive quantum calculations of intercomplex exciton transfer dynamics, sampled for a large set of disorder, reveal that taming the negative effect of disorder through a reliable HB as well as quantum delocalization of the exciton is a critical mechanism that makes LH2 highly functional, which also explains why the natural sizes of LH2 are indeed optimal.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-07

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

International Nuclear Information System (INIS)

Zhang, Shen; Kang, Wei; Wang, Hongwei; Zhang, Ping; He, X. T.

2016-01-01

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

Energy Technology Data Exchange (ETDEWEB)

Zhang, Shen; Kang, Wei, E-mail: weikang@pku.edu.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Wang, Hongwei [College of Engineering, Peking University, Beijing 100871 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); He, X. T., E-mail: xthe@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

2016-04-15

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

International Nuclear Information System (INIS)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-01-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF

Expanding Uncertainty Principle to Certainty-Uncertainty Principles with Neutrosophy and Quad-stage Method

Directory of Open Access Journals (Sweden)

Fu Yuhua

2015-03-01

Full Text Available The most famous contribution of Heisenberg is uncertainty principle. But the original uncertainty principle is improper. Considering all the possible situations (including the case that people can create laws and applying Neutrosophy and Quad-stage Method, this paper presents "certainty-uncertainty principles" with general form and variable dimension fractal form. According to the classification of Neutrosophy, "certainty-uncertainty principles" can be divided into three principles in different conditions: "certainty principle", namely a particle’s position and momentum can be known simultaneously; "uncertainty principle", namely a particle’s position and momentum cannot be known simultaneously; and neutral (fuzzy "indeterminacy principle", namely whether or not a particle’s position and momentum can be known simultaneously is undetermined. The special cases of "certain ty-uncertainty principles" include the original uncertainty principle and Ozawa inequality. In addition, in accordance with the original uncertainty principle, discussing high-speed particle’s speed and track with Newton mechanics is unreasonable; but according to "certaintyuncertainty principles", Newton mechanics can be used to discuss the problem of gravitational defection of a photon orbit around the Sun (it gives the same result of deflection angle as given by general relativity. Finally, for the reason that in physics the principles, laws and the like that are regardless of the principle (law of conservation of energy may be invalid; therefore "certaintyuncertainty principles" should be restricted (or constrained by principle (law of conservation of energy, and thus it can satisfy the principle (law of conservation of energy.

Controlling proteins through molecular springs.

Science.gov (United States)

Zocchi, Giovanni

2009-01-01

We argue that the mechanical control of proteins-the notion of controlling chemical reactions and processes by mechanics-is conceptually interesting. We give a brief review of the main accomplishments so far, leading to our present approach of using DNA molecular springs to exert controlled stresses on proteins. Our focus is on the physical principles that underlie both artificial mechanochemical devices and natural mechanisms of allostery.

Shrunk loop theorem for the topology probabilities of closed Brownian (or Feynman) paths on the twice punctured plane

International Nuclear Information System (INIS)

Giraud, O; Thain, A; Hannay, J H

2004-01-01

The shrunk loop theorem proved here is an integral identity which facilitates the calculation of the relative probability (or probability amplitude) of any given topology that a free, closed Brownian (or Feynman) path of a given 'duration' might have on the twice punctured plane (plane with two marked points). The result is expressed as a 'scattering' series of integrals of increasing dimensionality based on the maximally shrunk version of the path. Physically, this applies in different contexts: (i) the topology probability of a closed ideal polymer chain on a plane with two impassable points, (ii) the trace of the Schroedinger Green function, and thence spectral information, in the presence of two Aharonov-Bohm fluxes and (iii) the same with two branch points of a Riemann surface instead of fluxes. Our theorem starts from the Stovicek scattering expansion for the Green function in the presence of two Aharonov-Bohm flux lines, which itself is based on the famous Sommerfeld one puncture point solution of 1896 (the one puncture case has much easier topology, just one winding number). Stovicek's expansion itself can supply the results at the expense of choosing a base point on the loop and then integrating it away. The shrunk loop theorem eliminates this extra two-dimensional integration, distilling the topology from the geometry

The Principle of Substance Stability Is Applicable to All Levels of Organization of Living Matter

Directory of Open Access Journals (Sweden)

Georgi P. Gladyshev

2006-03-01

Full Text Available The principle of substance stability – the feedback principle – is applicable to allbiological systems. It boils down for different temporal hierarchies to the following: duringthe formation (self-assembly of the most thermodynamically stable structures at the highesthierarchical level (j, e.g., the supramolecular level, in accordance with the second law,Nature spontaneously uses predominantly the (available for the given local part of thebiological system least thermodynamically stable structures belonging to a lower level, forexample, the molecular level (j-1. The principle can be also applied to understructurehierarchical levels of any temporal hierarchy. It helps in understanding the causes of cancerformation and the origin of some other diseases.

Carbon dioxide sorption in a nanoporous octahedral molecular sieve

Science.gov (United States)

Williamson, Izaak; Nelson, Eric B.; Li, Lan

2015-08-01

We have performed first-principles density functional theory calculations, incorporated with van der Waals interactions, to study CO2 adsorption and diffusion in nanoporous solid—OMS-2 (Octahedral Molecular Sieve). We found the charge, type, and mobility of a cation, accommodated in a porous OMS-2 material for structural stability, can affect not only the OMS-2 structural features but also CO2 sorption performance. This paper targets K+, Na+, and Ba2+ cations. First-principles energetics and electronic structure calculations indicate that Ba2+ has the strongest interaction with the OMS-2 porous surface due to valence electrons donation to the OMS-2 and molecular orbital hybridization. However, the Ba-doped OMS-2 has the worst CO2 uptake capacity. We also found evidence of sorption hysteresis in the K- and Na-doped OMS-2 materials.

First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures

International Nuclear Information System (INIS)

Ivashchenko, V.I.; Veprek, S.; Turchi, P.E.A.; Shevchenko, V.I.; Leszczynski, J.; Gorb, L.; Hill, F.

2014-01-01

First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0–1400 K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0 K, but it transforms into a distorted one at 10 K consisting of tetrahedral AlN 4 , octahedral AlN 6 , and AlN 5 units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4 Å. Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 ML AlN interfacial layer, whereas in the case of 2 ML AlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow. - Highlights: • First-principles quantum molecular dynamics studies were conducted. • TiN- and ZrN-based heterostructures with one and two AlN interfacial layers. • Stability and structural transformation between 0 and 1400 K have been calculated. • Stress–strain relationships and ideal strengths determined. • Systems which may form stable superhard heterostructures are identified

First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures

Energy Technology Data Exchange (ETDEWEB)

Ivashchenko, V.I., E-mail: ivash@ipms.kiev.ua [Institute of Problems of Material Science, National Academy of Science of Ukraine, Krzhyzhanosky str. 3, 03142 Kyiv (Ukraine); Veprek, S., E-mail: stan.veprek@lrz.tum.de [Department of Chemistry, Technical University Munich, Lichtenbergstrasse 4, D-85747 Garching (Germany); Turchi, P.E.A. [Lawrence Livermore National Laboratory (L-352), P.O. Box 808, Livermore, CA 94551 (United States); Shevchenko, V.I. [Institute of Problems of Material Science, National Academy of Science of Ukraine, Krzhyzhanosky str. 3, 03142 Kyiv (Ukraine); Leszczynski, J. [Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217 (United States); Gorb, L. [Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217 (United States); U.S. Army ERDC, Vicksburg, MS 39180 (United States); Hill, F. [U.S. Army ERDC, Vicksburg, MS 39180 (United States)

2014-08-01

First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0–1400 K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0 K, but it transforms into a distorted one at 10 K consisting of tetrahedral AlN{sub 4}, octahedral AlN{sub 6}, and AlN{sub 5} units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4 Å. Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 ML AlN interfacial layer, whereas in the case of 2 ML AlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow. - Highlights: • First-principles quantum molecular dynamics studies were conducted. • TiN- and ZrN-based heterostructures with one and two AlN interfacial layers. • Stability and structural transformation between 0 and 1400 K have been calculated. • Stress–strain relationships and ideal strengths determined. • Systems which may form stable superhard heterostructures are identified.

Properties of gases, liquids, and solutions principles and methods

CERN Document Server

Mason, Warren P

2013-01-01

Physical Acoustics: Principles and Methods, Volume ll-Part A: Properties of Gases, Liquids, and Solutions ponders on high frequency sound waves in gases, liquids, and solids that have been proven as effective tools in examining the molecular, domain wall, and other types of motions. The selection first offers information on the transmission of sound waves in gases at very low pressures and the phenomenological theory of the relaxation phenomena in gases. Topics include free molecule propagation, phenomenological thermodynamics of irreversible processes, and simultaneous multiple relaxation pro

Dimensional cosmological principles

International Nuclear Information System (INIS)

Chi, L.K.

1985-01-01

The dimensional cosmological principles proposed by Wesson require that the density, pressure, and mass of cosmological models be functions of the dimensionless variables which are themselves combinations of the gravitational constant, the speed of light, and the spacetime coordinates. The space coordinate is not the comoving coordinate. In this paper, the dimensional cosmological principle and the dimensional perfect cosmological principle are reformulated by using the comoving coordinate. The dimensional perfect cosmological principle is further modified to allow the possibility that mass creation may occur. Self-similar spacetimes are found to be models obeying the new dimensional cosmological principle

Jahn-Teller effect in molecular electronics: quantum cellular automata

Science.gov (United States)

Tsukerblat, B.; Palii, A.; Clemente-Juan, J. M.; Coronado, E.

2017-05-01

The article summarizes the main results of application of the theory of the Jahn-Teller (JT) and pseudo JT effects to the description of molecular quantum dot cellular automata (QCA), a new paradigm of quantum computing. The following issues are discussed: 1) QCA as a new paradigm of quantum computing, principles and advantages; 2) molecular implementation of QCA; 3) role of the JT effect in charge trapping, encoding of binary information in the quantum cell and non-linear cell-cell response; 4) spin-switching in molecular QCA based on mixed-valence cell; 5) intervalence optical absorption in tetrameric molecular mixed-valence cell through the symmetry assisted approach to the multimode/multilevel JT and pseudo JT problems.

Rigorous force field optimization principles based on statistical distance minimization

Energy Technology Data Exchange (ETDEWEB)

Vlcek, Lukas, E-mail: vlcekl1@ornl.gov [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States); Joint Institute for Computational Sciences, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173 (United States); Chialvo, Ariel A. [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States)

2015-10-14

We use the concept of statistical distance to define a measure of distinguishability between a pair of statistical mechanical systems, i.e., a model and its target, and show that its minimization leads to general convergence of the model’s static measurable properties to those of the target. We exploit this feature to define a rigorous basis for the development of accurate and robust effective molecular force fields that are inherently compatible with coarse-grained experimental data. The new model optimization principles and their efficient implementation are illustrated through selected examples, whose outcome demonstrates the higher robustness and predictive accuracy of the approach compared to other currently used methods, such as force matching and relative entropy minimization. We also discuss relations between the newly developed principles and established thermodynamic concepts, which include the Gibbs-Bogoliubov inequality and the thermodynamic length.

A discussion of molecular biology methods for protein engineering

CSIR Research Space (South Africa)

Zawaira, A

2011-09-01

Full Text Available A number of molecular biology techniques are available to generate variants from a particular start gene for eventual protein expression. The authors discuss the basic principles of these methods in a repertoire that may be used to achieve...

Molecular imaging. Fundamentals and applications

International Nuclear Information System (INIS)

Tian, Jie

2013-01-01

Covers a wide range of new theory, new techniques and new applications. Contributed by many experts in China. The editor has obtained the National Science and Technology Progress Award twice. ''Molecular Imaging: Fundamentals and Applications'' is a comprehensive monograph which describes not only the theory of the underlying algorithms and key technologies but also introduces a prototype system and its applications, bringing together theory, technology and applications. By explaining the basic concepts and principles of molecular imaging, imaging techniques, as well as research and applications in detail, the book provides both detailed theoretical background information and technical methods for researchers working in medical imaging and the life sciences. Clinical doctors and graduate students will also benefit from this book.

ANALYSIS OF FACTORS AFFECTING WIND-ENERGY POTENTIAL IN LOW BUILT-UP URBAN ENVIRONMENTS

Directory of Open Access Journals (Sweden)

LÁZÁR I.

2014-03-01

Full Text Available his study is concerned with the examination of roughness factor affecting wind potential in low built-up urban areas (e.g. subdivision, light industrial area. The test interval is the transition between summer and winter, as a secondary wind maximum period. The ten-minute data-pairs empirical distribution was approached by several theoretical distributions where a fitting test research was also performed. Extrapolation to higher levels is possible by defining the Hellmann exponent. The wind speed in respective height and the specific wind power are derived from it. Knowing the daily progress of the Hellmann exponent value, more accurate estimation can be given of the wind potential calculated to different heights according to the measuring point. The results were compared to the surface cover of the surrounding area as well as to the literary alpha values.

Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics

Science.gov (United States)

Pokrovski, Gleb S.; Roux, Jacques; Ferlat, Guillaume; Jonchiere, Romain; Seitsonen, Ari P.; Vuilleumier, Rodolphe; Hazemann, Jean-Louis

2013-04-01

The molecular structure and stability of species formed by silver in aqueous saline solutions typical of hydrothermal settings were quantified using in situ X-ray absorption spectroscopy (XAS) measurements, quantum-chemical modeling of near-edge absorption spectra (XANES) and extended fine structure spectra (EXAFS), and first-principles molecular dynamics (FPMD). Results show that in nitrate-bearing acidic solutions to at least 200 °C, silver speciation is dominated by the hydrated Ag+ cation surrounded by 4-6 water molecules in its nearest coordination shell with mean Ag-O distances of 2.32 ± 0.02 Å. In NaCl-bearing acidic aqueous solutions of total Cl concentration from 0.7 to 5.9 mol/kg H2O (m) at temperatures from 200 to 450 °C and pressures to 750 bar, the dominant species are the di-chloride complex AgCl2- with Ag-Cl distances of 2.40 ± 0.02 Å and Cl-Ag-Cl angle of 160 ± 10°, and the tri-chloride complex AgCl32- of a triangular structure and mean Ag-Cl distances of 2.60 ± 0.05 Å. With increasing temperature, the contribution of the tri-chloride species decreases from ˜50% of total dissolved Ag in the most concentrated solution (5.9m Cl) at 200 °C to less than 10-20% at supercritical temperatures for all investigated solutions, so that AgCl2- becomes by far the dominant Ag-bearing species at conditions typical of hydrothermal-magmatic fluids. Both di- and tri-chloride species exhibit outer-sphere interactions with the solvent as shown by the detection, using FPMD modeling, of H2O, Cl-, and Na+ at distances of 3-4 Å from the silver atom. The species fractions derived from XAS and FPMD analyses, and total AgCl(s) solubilities, measured in situ in this work from the absorption edge height of XAS spectra, are in accord with thermodynamic predictions using the stability constants of AgCl2- and AgCl32- from Akinfiev and Zotov (2001) and Zotov et al. (1995), respectively, which are based on extensive previous AgCl(s) solubility measurements. These data