Principle of maximum caliber

Last updated

The principle of maximum caliber (MaxCal) or maximum path entropy principle, suggested by E. T. Jaynes, [1] can be considered as a generalization of the principle of maximum entropy. It postulates that the most unbiased probability distribution of paths is the one that maximizes their Shannon entropy. This entropy of paths is sometimes called the "caliber" of the system, and is given by the path integral

Contents

History

The principle of maximum caliber was proposed by Edwin T. Jaynes in 1980, [1] in an article titled The Minimum Entropy Production Principle in the context of deriving a principle for non-equilibrium statistical mechanics.

Mathematical formulation

The principle of maximum caliber can be considered as a generalization of the principle of maximum entropy defined over the paths space, the caliber is of the form

where for n-constraints

it is shown that the probability functional is

In the same way, for n dynamical constraints defined in the interval of the form

it is shown that the probability functional is

Maximum caliber and statistical mechanics

Following Jaynes' hypothesis, there exist publications in which the principle of maximum caliber appears to emerge as a result of the construction of a framework which describes a statistical representation of systems with many degrees of freedom. [2] [3] [4]

See also

Notes

  1. 1 2 Jaynes, E T (1980). "The Minimum Entropy Production Principle". Annual Review of Physical Chemistry. Annual Reviews. 31 (1): 579–601. doi:10.1146/annurev.pc.31.100180.003051. ISSN   0066-426X.
  2. Pressé, Steve; Ghosh, Kingshuk; Lee, Julian; Dill, Ken A. (2013-07-16). "Principles of maximum entropy and maximum caliber in statistical physics". Reviews of Modern Physics. American Physical Society (APS). 85 (3): 1115–1141. doi:10.1103/revmodphys.85.1115. ISSN   0034-6861.
  3. Hazoglou, Michael J.; Walther, Valentin; Dixit, Purushottam D.; Dill, Ken A. (2015-08-06). "Communication: Maximum caliber is a general variational principle for nonequilibrium statistical mechanics". The Journal of Chemical Physics. AIP Publishing. 143 (5): 051104. arXiv: 1505.05479 . doi: 10.1063/1.4928193 . ISSN   0021-9606.
  4. Davis, Sergio; González, Diego (2015-09-22). "Hamiltonian formalism and path entropy maximization". Journal of Physics A: Mathematical and Theoretical. IOP Publishing. 48 (42): 425003. arXiv: 1404.3249 . doi:10.1088/1751-8113/48/42/425003. ISSN   1751-8113.

Related Research Articles

<span class="mw-page-title-main">Uncertainty principle</span> Foundational principle in quantum physics

The uncertainty principle, also known as Heisenberg's indeterminacy principle, is a fundamental concept in quantum mechanics. It states that there is a limit to the precision with which certain pairs of physical properties, such as position and momentum, can be simultaneously known. In other words, the more accurately one property is measured, the less accurately the other property can be known.

In physics, specifically statistical mechanics, an ensemble is an idealization consisting of a large number of virtual copies of a system, considered all at once, each of which represents a possible state that the real system might be in. In other words, a statistical ensemble is a set of systems of particles used in statistical mechanics to describe a single system. The concept of an ensemble was introduced by J. Willard Gibbs in 1902.

In quantum mechanics, a density matrix is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed states. Mixed states arise in quantum mechanics in two different situations:

  1. when the preparation of the system is not fully known, and thus one must deal with a statistical ensemble of possible preparations, and
  2. when one wants to describe a physical system that is entangled with another, without describing their combined state; this case is typical for a system interacting with some environment.

In physics, a partition function describes the statistical properties of a system in thermodynamic equilibrium. Partition functions are functions of the thermodynamic state variables, such as the temperature and volume. Most of the aggregate thermodynamic variables of the system, such as the total energy, free energy, entropy, and pressure, can be expressed in terms of the partition function or its derivatives. The partition function is dimensionless.

<span class="mw-page-title-main">Onsager reciprocal relations</span> Relations between flows and forces, or gradients, in thermodynamic systems

In thermodynamics, the Onsager reciprocal relations express the equality of certain ratios between flows and forces in thermodynamic systems out of equilibrium, but where a notion of local equilibrium exists.

In quantum physics, a measurement is the testing or manipulation of a physical system to yield a numerical result. A fundamental feature of quantum theory is that the predictions it makes are probabilistic. The procedure for finding a probability involves combining a quantum state, which mathematically describes a quantum system, with a mathematical representation of the measurement to be performed on that system. The formula for this calculation is known as the Born rule. For example, a quantum particle like an electron can be described by a quantum state that associates to each point in space a complex number called a probability amplitude. Applying the Born rule to these amplitudes gives the probabilities that the electron will be found in one region or another when an experiment is performed to locate it. This is the best the theory can do; it cannot say for certain where the electron will be found. The same quantum state can also be used to make a prediction of how the electron will be moving, if an experiment is performed to measure its momentum instead of its position. The uncertainty principle implies that, whatever the quantum state, the range of predictions for the electron's position and the range of predictions for its momentum cannot both be narrow. Some quantum states imply a near-certain prediction of the result of a position measurement, but the result of a momentum measurement will be highly unpredictable, and vice versa. Furthermore, the fact that nature violates the statistical conditions known as Bell inequalities indicates that the unpredictability of quantum measurement results cannot be explained away as due to ignorance about "local hidden variables" within quantum systems.

In mathematical statistics, the Kullback–Leibler divergence, denoted , is a type of statistical distance: a measure of how one probability distribution P is different from a second, reference probability distribution Q. A simple interpretation of the KL divergence of P from Q is the expected excess surprise from using Q as a model when the actual distribution is P. While it is a measure of how different two distributions are, and in some sense is thus a "distance", it is not actually a metric, which is the most familiar and formal type of distance. In particular, it is not symmetric in the two distributions, and does not satisfy the triangle inequality. Instead, in terms of information geometry, it is a type of divergence, a generalization of squared distance, and for certain classes of distributions, it satisfies a generalized Pythagorean theorem.

In statistical mechanics, the grand canonical ensemble is the statistical ensemble that is used to represent the possible states of a mechanical system of particles that are in thermodynamic equilibrium with a reservoir. The system is said to be open in the sense that the system can exchange energy and particles with a reservoir, so that various possible states of the system can differ in both their total energy and total number of particles. The system's volume, shape, and other external coordinates are kept the same in all possible states of the system.

In statistical mechanics, a canonical ensemble is the statistical ensemble that represents the possible states of a mechanical system in thermal equilibrium with a heat bath at a fixed temperature. The system can exchange energy with the heat bath, so that the states of the system will differ in total energy.

In statistics and information theory, a maximum entropy probability distribution has entropy that is at least as great as that of all other members of a specified class of probability distributions. According to the principle of maximum entropy, if nothing is known about a distribution except that it belongs to a certain class, then the distribution with the largest entropy should be chosen as the least-informative default. The motivation is twofold: first, maximizing entropy minimizes the amount of prior information built into the distribution; second, many physical systems tend to move towards maximal entropy configurations over time.

In physics, the von Neumann entropy, named after John von Neumann, is an extension of the concept of Gibbs entropy from classical statistical mechanics to quantum statistical mechanics. For a quantum-mechanical system described by a density matrix ρ, the von Neumann entropy is

The partition function or configuration integral, as used in probability theory, information theory and dynamical systems, is a generalization of the definition of a partition function in statistical mechanics. It is a special case of a normalizing constant in probability theory, for the Boltzmann distribution. The partition function occurs in many problems of probability theory because, in situations where there is a natural symmetry, its associated probability measure, the Gibbs measure, has the Markov property. This means that the partition function occurs not only in physical systems with translation symmetry, but also in such varied settings as neural networks, and applications such as genomics, corpus linguistics and artificial intelligence, which employ Markov networks, and Markov logic networks. The Gibbs measure is also the unique measure that has the property of maximizing the entropy for a fixed expectation value of the energy; this underlies the appearance of the partition function in maximum entropy methods and the algorithms derived therefrom.

In applied mathematics, the numerical sign problem is the problem of numerically evaluating the integral of a highly oscillatory function of a large number of variables. Numerical methods fail because of the near-cancellation of the positive and negative contributions to the integral. Each has to be integrated to very high precision in order for their difference to be obtained with useful accuracy.

The Widom insertion method is a statistical thermodynamic approach to the calculation of material and mixture properties. It is named for Benjamin Widom, who derived it in 1963. In general, there are two theoretical approaches to determining the statistical mechanical properties of materials. The first is the direct calculation of the overall partition function of the system, which directly yields the system free energy. The second approach, known as the Widom insertion method, instead derives from calculations centering on one molecule. The Widom insertion method directly yields the chemical potential of one component rather than the system free energy. This approach is most widely applied in molecular computer simulations but has also been applied in the development of analytical statistical mechanical models. The Widom insertion method can be understood as an application of the Jarzynski equality since it measures the excess free energy difference via the average work needed to perform, when changing the system from a state with N molecules to a state with N+1 molecules. Therefore it measures the excess chemical potential since , where .

In quantum mechanics, and especially quantum information theory, the purity of a normalized quantum state is a scalar defined as

<span class="mw-page-title-main">Thermal fluctuations</span> Random temperature-influenced deviations of particles from their average state

In statistical mechanics, thermal fluctuations are random deviations of an atomic system from its average state, that occur in a system at equilibrium. All thermal fluctuations become larger and more frequent as the temperature increases, and likewise they decrease as temperature approaches absolute zero.

In quantum information theory, the Wehrl entropy, named after Alfred Wehrl, is a classical entropy of a quantum-mechanical density matrix. It is a type of quasi-entropy defined for the Husimi Q representation of the phase-space quasiprobability distribution. See for a comprehensive review of basic properties of classical, quantum and Wehrl entropies, and their implications in statistical mechanics.

The entropy of entanglement is a measure of the degree of quantum entanglement between two subsystems constituting a two-part composite quantum system. Given a pure bipartite quantum state of the composite system, it is possible to obtain a reduced density matrix describing knowledge of the state of a subsystem. The entropy of entanglement is the Von Neumann entropy of the reduced density matrix for any of the subsystems. If it is non-zero, i.e. the subsystem is in a mixed state, it indicates the two subsystems are entangled.

The min-entropy, in information theory, is the smallest of the Rényi family of entropies, corresponding to the most conservative way of measuring the unpredictability of a set of outcomes, as the negative logarithm of the probability of the most likely outcome. The various Rényi entropies are all equal for a uniform distribution, but measure the unpredictability of a nonuniform distribution in different ways. The min-entropy is never greater than the ordinary or Shannon entropy and that in turn is never greater than the Hartley or max-entropy, defined as the logarithm of the number of outcomes with nonzero probability.

<span class="mw-page-title-main">Quantum thermodynamics</span> Study of the relations between thermodynamics and quantum mechanics

Quantum thermodynamics is the study of the relations between two independent physical theories: thermodynamics and quantum mechanics. The two independent theories address the physical phenomena of light and matter. In 1905, Albert Einstein argued that the requirement of consistency between thermodynamics and electromagnetism leads to the conclusion that light is quantized, obtaining the relation . This paper is the dawn of quantum theory. In a few decades quantum theory became established with an independent set of rules. Currently quantum thermodynamics addresses the emergence of thermodynamic laws from quantum mechanics. It differs from quantum statistical mechanics in the emphasis on dynamical processes out of equilibrium. In addition, there is a quest for the theory to be relevant for a single individual quantum system.