Transportation theory (mathematics)In mathematics and economics, transportation theory or transport theory is a name given to the study of optimal transportation and allocation of resources. The problem was formalized by the French mathematician Gaspard Monge in 1781. In the 1920s A.N. Tolstoi was one of the first to study the transportation problem mathematically. In 1930, in the collection Transportation Planning Volume I for the National Commissariat of Transportation of the Soviet Union, he published a paper "Methods of Finding the Minimal Kilometrage in Cargo-transportation in space".
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Wasserstein metricIn mathematics, the Wasserstein distance or Kantorovich–Rubinstein metric is a distance function defined between probability distributions on a given metric space . It is named after Leonid Vaseršteĭn. Intuitively, if each distribution is viewed as a unit amount of earth (soil) piled on , the metric is the minimum "cost" of turning one pile into the other, which is assumed to be the amount of earth that needs to be moved times the mean distance it has to be moved. This problem was first formalised by Gaspard Monge in 1781.
Molecular mechanicsMolecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
CostIn production, research, retail, and accounting, a cost is the value of money that has been used up to produce something or deliver a service, and hence is not available for use anymore. In business, the cost may be one of acquisition, in which case the amount of money expended to acquire it is counted as cost. In this case, money is the input that is gone in order to acquire the thing. This acquisition cost may be the sum of the cost of production as incurred by the original producer, and further costs of transaction as incurred by the acquirer over and above the price paid to the producer.
Travelling salesman problemThe travelling salesman problem (TSP) asks the following question: "Given a list of cities and the distances between each pair of cities, what is the shortest possible route that visits each city exactly once and returns to the origin city?" It is an NP-hard problem in combinatorial optimization, important in theoretical computer science and operations research. The travelling purchaser problem and the vehicle routing problem are both generalizations of TSP.
Cyclic orderIn mathematics, a cyclic order is a way to arrange a set of objects in a circle. Unlike most structures in order theory, a cyclic order is not modeled as a binary relation, such as "a < b". One does not say that east is "more clockwise" than west. Instead, a cyclic order is defined as a ternary relation [a, b, c], meaning "after a, one reaches b before c". For example, [June, October, February], but not [June, February, October], cf. picture. A ternary relation is called a cyclic order if it is cyclic, asymmetric, transitive, and connected.
Protein designProtein design is the rational design of new protein molecules to design novel activity, behavior, or purpose, and to advance basic understanding of protein function. Proteins can be designed from scratch (de novo design) or by making calculated variants of a known protein structure and its sequence (termed protein redesign). Rational protein design approaches make protein-sequence predictions that will fold to specific structures.
Symmetric polynomialIn mathematics, a symmetric polynomial is a polynomial P(X1, X2, ..., Xn) in n variables, such that if any of the variables are interchanged, one obtains the same polynomial. Formally, P is a symmetric polynomial if for any permutation σ of the subscripts 1, 2, ..., n one has P(Xσ(1), Xσ(2), ..., Xσ(n)) = P(X1, X2, ..., Xn). Symmetric polynomials arise naturally in the study of the relation between the roots of a polynomial in one variable and its coefficients, since the coefficients can be given by polynomial expressions in the roots, and all roots play a similar role in this setting.
