Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Special Functions: Fractional Calculus and the Pathway for Entropy

Historically, the notion of entropy emerged in conceptually very distinct contexts. This book deals with the connection between entropy, probability, and fractional dynamics as they appeared, for example, in solar neutrino astrophysics since the 1970's (Mathai and Rathie 1975, Mathai and Pederzoli 1977, Mathai and Saxena 1978, Mathai, Saxena, and Haubold 2010). The original solar neutrino problem, experimentally and theoretically, was resolved through the discovery of neutrino oscillations and was recently enriched by neutrino entanglement entropy. To reconsider possible new physics of solar neutrinos, diffusion entropy analysis, utilizing Boltzmann entropy, and standard deviation analysis was undertaken with Super-Kamiokande solar neutrino data. This analysis revealed a non-Gaussian signal with harmonic content. The Hurst exponent is different from the scaling exponent of the probability density function and both Hurst exponent and scaling exponent of the Super-Kamiokande data deviate considerably from the value of ½, which indicates that the statistics of the underlying phenomenon is anomalous. Here experiment may provide guidance about the generalization of theory of Boltzmann statistical mechanics. Arguments in the so-called Boltzmann-Planck-Einstein discussion related to Planck's discovery of the black-body radiation law are recapitulated mathematically and statistically and emphasize from this discussion is pursued that a meaningful implementation of the complex ‘entropy-probability-dynamics’ may offer two ways for explaining the results of diffusion entropy analysis and standard deviation analysis. One way is to consider an anomalous diffusion process that needs to use the fractional space-time diffusion equation (Gorenflo and Mainardi) and the other way is to consider a generalized Boltzmann entropy by assuming a power law probability density function. Here new mathematical framework, invented by sheer thought, may provide guidance for the generalization of Boltzmann statistical mechanics. In this book Boltzmann entropy, generalized by Tsallis and Mathai, is considered. The second one contains a varying parameter that is used to construct an entropic pathway covering generalized type-1 beta, type-2 beta, and gamma families of densities. Similarly, pathways for respective distributions and differential equations can be developed. Mathai's entropy is optimized under various conditions reproducing the well-known Boltzmann distribution, Raleigh distribution, and other distributions used in physics. Properties of the entropy measure for the generalized entropy are examined. In this process the role of special functions of mathematical physics, particularly the H-function, is highlighted

Negentropy in Many-Body Quantum Systems

Negentropy (negative entropy) is the negative contribution to the total entropy of correlated many-body environments. Negentropy can play a role in transferring its related stored mobilizable energy to colliding nuclei that participate in spontaneous or induced nuclear fusions in solid or liquid metals or in stellar plasmas. This energy transfer mechanism can explain the observed increase of nuclear fusion rates relative to the standard Salpeter screening. The importance of negentropy in these specific many-body quantum systems and its relation to many-body correlation entropy are discussed

Non-Linear Lattice

The development of mathematical techniques, combined with new possibilities of computational simulation, have greatly broadened the study of non-linear lattices, a theme among the most refined and interdisciplinary-oriented in the field of mathematical physics. This Special Issue mainly focuses on state-of-the-art advancements concerning the many facets of non-linear lattices, from the theoretical ones to more applied ones. The non-linear and discrete systems play a key role in all ranges of physical experience, from macrophenomena to condensed matter, up to some models of space discrete space-time

Entropy Principle and Recent Results in Non-Equilibrium Theories

We present the state of the art on the modern mathematical methods of exploiting the entropy principle in thermomechanics of continuous media. A survey of recent results and conceptual discussions of this topic in some well-known non-equilibrium theories (Classical irreversible thermodynamics CIT, Rational thermodynamics RT, Thermodynamics of irreversible processes TIP, Extended irreversible hermodynamics EIT, Rational Extended thermodynamics RET) is also summarized

Quantum information dynamics

Presented is a study of quantum entanglement from the perspective of the theory of quantum information dynamics. We consider pairwise entanglement and present an analytical development using joint ladder operators, the sum of two single-particle fermionic ladder operators. This approach allows us to write down analytical representations of quantum algorithms and to explore quantum entanglement as it is manifested in a system of qubits.;We present a topological representation of quantum logic that views entangled qubit spacetime histories (or qubit world lines) as a generalized braid, referred to as a super-braid. The crossing of world lines may be either classical or quantum mechanical in nature, and in the latter case most conveniently expressed with our analytical expressions for entangling quantum gates. at a quantum mechanical crossing, independent world lines can become entangled. We present quantum skein relations that allow complicated superbraids to be recursively reduced to alternate classical histories. If the superbraid is closed, then one can decompose the resulting superlink into an entangled superposition of classical links. Also, one can compute a superlink invariant, for example the Jones polynomial for the square root of a knot.;We present measurement-based quantum computing based on our joint number operators. We take expectation values of the joint number operators to determine kinetic-level variables describing the quantum information dynamics in the qubit system at the mesoscopic scale. We explore the issue of reversibility in quantum maps at this scale using a quantum Boltzmann equation. We then present an example of quantum information processing using a qubit system comprised of nuclear spins. We also discuss quantum propositions cast in terms of joint number operators.;We review the well known dynamical equations governing superfluidity, with a focus on self-consistent dynamics supporting quantum vortices in a Bose-Einstein condensate (BEC). Furthermore, we review the mutual vortex-vortex interaction and the consequent Kelvin wave instability. We derive an effective equation of motion for a Fermi condensate that is the basis of our qubit representation of superfluidity.;We then present our quantum lattice gas representation of a superfluid. We explore aspects of our model with two qubits per point, referred to as a Q2 model, particularly its usefulness for carrying out practical quantum fluid simulations. We find that it is perhaps the simplest yet most comprehensive model of superfluid dynamics. as a prime application of Q2, we explore the power-law regions in the energy spectrum of a condensate in the low-temperature limit. We achieved the largest quantum simulations to date of a BEC and, for the first time, Kolmogorov scaling in superfluids, a flow regime heretofore only obtainably by classical turbulence models.;Finally, we address the subject of turbulence regarding information conservation on the small scales (both mesoscopic and microscopic) underlying the flow dynamics on the large hydrodynamic (macroscopic) scale. We present a hydrodynamic-level momentum equation, in the form of a Navier-Stokes equation, as the basis for the energy spectrum of quantum turbulence at large scales. Quantum turbulence, in particular the representation of fluid eddies in terms of a coherent structure of polarized quantum vortices, offers a unique window into the heretofore intractable subject of energy cascades

Large Scale Stochastic Dynamics

Equilibrium statistical mechanics studies random fields distributed according to a Gibbs probability measure. Such random fields can be equipped with a stochastic dynamics given by a Markov process with the correspondingly high-dimensional state space. One particular case are stochastic partial differential equations suitably regularized. Another common version is to consider the evolution of random fields taking only values 0 or 1. The workshop was concerned with an understanding of qualitative properties of such high-dimensional Markov processes. Of particular interest are nonreversible dynamics for which the stationary measures are determined only through the dynamics and not given a priori (as would be the case for reversible dynamics). As a general observation, properties on a large scale do not depend on the precise details of the local updating rules. Such kind of universality was a guiding theme of our workshop

The Statistical Foundations of Entropy

In the last two decades, the understanding of complex dynamical systems underwent important conceptual shifts. The catalyst was the infusion of new ideas from the theory of critical phenomena (scaling laws, renormalization group, etc.), (multi)fractals and trees, random matrix theory, network theory, and non-Shannonian information theory. The usual Boltzmann–Gibbs statistics were proven to be grossly inadequate in this context. While successful in describing stationary systems characterized by ergodicity or metric transitivity, Boltzmann–Gibbs statistics fail to reproduce the complex statistical behavior of many real-world systems in biology, astrophysics, geology, and the economic and social sciences.The aim of this Special Issue was to extend the state of the art by original contributions that could contribute to an ongoing discussion on the statistical foundations of entropy, with a particular emphasis on non-conventional entropies that go significantly beyond Boltzmann, Gibbs, and Shannon paradigms. The accepted contributions addressed various aspects including information theoretic, thermodynamic and quantum aspects of complex systems and found several important applications of generalized entropies in various systems