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Universal bond correlation function for two-dimensional polymer rings
Related concepts (32)
Percolation threshold
The percolation threshold is a mathematical concept in percolation theory that describes the formation of long-range connectivity in random systems. Below the threshold a giant connected component does not exist; while above it, there exists a giant component of the order of system size. In engineering and coffee making, percolation represents the flow of fluids through porous media, but in the mathematics and physics worlds it generally refers to simplified lattice models of random systems or networks (graphs), and the nature of the connectivity in them.
Density functional theory
Density-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.
Interpolation
In the mathematical field of numerical analysis, interpolation is a type of estimation, a method of constructing (finding) new data points based on the range of a discrete set of known data points. In engineering and science, one often has a number of data points, obtained by sampling or experimentation, which represent the values of a function for a limited number of values of the independent variable. It is often required to interpolate; that is, estimate the value of that function for an intermediate value of the independent variable.
Polynomial interpolation
In numerical analysis, polynomial interpolation is the interpolation of a given bivariate data set by the polynomial of lowest possible degree that passes through the points of the dataset. Given a set of n + 1 data points , with no two the same, a polynomial function is said to interpolate the data if for each . There is always a unique such polynomial, commonly given by two explicit formulas, the Lagrange polynomials and Newton polynomials.
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Lagrange polynomial
In numerical analysis, the Lagrange interpolating polynomial is the unique polynomial of lowest degree that interpolates a given set of data. Given a data set of coordinate pairs with the are called nodes and the are called values. The Lagrange polynomial has degree and assumes each value at the corresponding node, Although named after Joseph-Louis Lagrange, who published it in 1795, the method was first discovered in 1779 by Edward Waring. It is also an easy consequence of a formula published in 1783 by Leonhard Euler.
Molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Coupled cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
Newton polynomial
In the mathematical field of numerical analysis, a Newton polynomial, named after its inventor Isaac Newton, is an interpolation polynomial for a given set of data points. The Newton polynomial is sometimes called Newton's divided differences interpolation polynomial because the coefficients of the polynomial are calculated using Newton's divided differences method. Given a set of k + 1 data points where no two xj are the same, the Newton interpolation polynomial is a linear combination of Newton basis polynomials with the Newton basis polynomials defined as for j > 0 and .
Percolation theory
In statistical physics and mathematics, percolation theory describes the behavior of a network when nodes or links are added. This is a geometric type of phase transition, since at a critical fraction of addition the network of small, disconnected clusters merge into significantly larger connected, so-called spanning clusters. The applications of percolation theory to materials science and in many other disciplines are discussed here and in the articles Network theory and Percolation (cognitive psychology).