DiscretizationIn applied mathematics, discretization is the process of transferring continuous functions, models, variables, and equations into discrete counterparts. This process is usually carried out as a first step toward making them suitable for numerical evaluation and implementation on digital computers. Dichotomization is the special case of discretization in which the number of discrete classes is 2, which can approximate a continuous variable as a binary variable (creating a dichotomy for modeling purposes, as in binary classification).
Discrete mathematicsDiscrete mathematics is the study of mathematical structures that can be considered "discrete" (in a way analogous to discrete variables, having a bijection with the set of natural numbers) rather than "continuous" (analogously to continuous functions). Objects studied in discrete mathematics include integers, graphs, and statements in logic. By contrast, discrete mathematics excludes topics in "continuous mathematics" such as real numbers, calculus or Euclidean geometry.
Molecular dynamicsMolecular 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.
Finite difference methodIn numerical analysis, finite-difference methods (FDM) are a class of numerical techniques for solving differential equations by approximating derivatives with finite differences. Both the spatial domain and time interval (if applicable) are discretized, or broken into a finite number of steps, and the value of the solution at these discrete points is approximated by solving algebraic equations containing finite differences and values from nearby points.
Heat equationIn mathematics and physics, the heat equation is a certain partial differential equation. Solutions of the heat equation are sometimes known as caloric functions. The theory of the heat equation was first developed by Joseph Fourier in 1822 for the purpose of modeling how a quantity such as heat diffuses through a given region. As the prototypical parabolic partial differential equation, the heat equation is among the most widely studied topics in pure mathematics, and its analysis is regarded as fundamental to the broader field of partial differential equations.
Finite differenceA finite difference is a mathematical expression of the form f (x + b) − f (x + a). If a finite difference is divided by b − a, one gets a difference quotient. The approximation of derivatives by finite differences plays a central role in finite difference methods for the numerical solution of differential equations, especially boundary value problems. The difference operator, commonly denoted is the operator that maps a function f to the function defined by A difference equation is a functional equation that involves the finite difference operator in the same way as a differential equation involves derivatives.
Extended precisionExtended precision refers to floating-point number formats that provide greater precision than the basic floating-point formats. Extended precision formats support a basic format by minimizing roundoff and overflow errors in intermediate values of expressions on the base format. In contrast to extended precision, arbitrary-precision arithmetic refers to implementations of much larger numeric types (with a storage count that usually is not a power of two) using special software (or, rarely, hardware).
Differential equationIn mathematics, a differential equation is an equation that relates one or more unknown functions and their derivatives. In applications, the functions generally represent physical quantities, the derivatives represent their rates of change, and the differential equation defines a relationship between the two. Such relations are common; therefore, differential equations play a prominent role in many disciplines including engineering, physics, economics, and biology.
Finite element methodThe finite element method (FEM) is a popular method for numerically solving differential equations arising in engineering and mathematical modeling. Typical problem areas of interest include the traditional fields of structural analysis, heat transfer, fluid flow, mass transport, and electromagnetic potential. The FEM is a general numerical method for solving partial differential equations in two or three space variables (i.e., some boundary value problems).
Heat kernelIn the mathematical study of heat conduction and diffusion, a heat kernel is the fundamental solution to the heat equation on a specified domain with appropriate boundary conditions. It is also one of the main tools in the study of the spectrum of the Laplace operator, and is thus of some auxiliary importance throughout mathematical physics. The heat kernel represents the evolution of temperature in a region whose boundary is held fixed at a particular temperature (typically zero), such that an initial unit of heat energy is placed at a point at time t = 0.
Heat transferHeat transfer is a discipline of thermal engineering that concerns the generation, use, conversion, and exchange of thermal energy (heat) between physical systems. Heat transfer is classified into various mechanisms, such as thermal conduction, thermal convection, thermal radiation, and transfer of energy by phase changes. Engineers also consider the transfer of mass of differing chemical species (mass transfer in the form of advection), either cold or hot, to achieve heat transfer.
Discrete time and continuous timeIn mathematical dynamics, discrete time and continuous time are two alternative frameworks within which variables that evolve over time are modeled. Discrete time views values of variables as occurring at distinct, separate "points in time", or equivalently as being unchanged throughout each non-zero region of time ("time period")—that is, time is viewed as a discrete variable. Thus a non-time variable jumps from one value to another as time moves from one time period to the next.
Continuous or discrete variableIn mathematics and statistics, a quantitative variable may be continuous or discrete if they are typically obtained by measuring or counting, respectively. If it can take on two particular real values such that it can also take on all real values between them (even values that are arbitrarily close together), the variable is continuous in that interval. If it can take on a value such that there is a non-infinitesimal gap on each side of it containing no values that the variable can take on, then it is discrete around that value.
Discrete Fourier transformIn mathematics, the discrete Fourier transform (DFT) converts a finite sequence of equally-spaced samples of a function into a same-length sequence of equally-spaced samples of the discrete-time Fourier transform (DTFT), which is a complex-valued function of frequency. The interval at which the DTFT is sampled is the reciprocal of the duration of the input sequence. An inverse DFT (IDFT) is a Fourier series, using the DTFT samples as coefficients of complex sinusoids at the corresponding DTFT frequencies.
Partial differential equationIn mathematics, a partial differential equation (PDE) is an equation which computes a function between various partial derivatives of a multivariable function. The function is often thought of as an "unknown" to be solved for, similar to how x is thought of as an unknown number to be solved for in an algebraic equation like x2 − 3x + 2 = 0. However, it is usually impossible to write down explicit formulas for solutions of partial differential equations.
Discrete-time Fourier transformIn mathematics, the discrete-time Fourier transform (DTFT), also called the finite Fourier transform, is a form of Fourier analysis that is applicable to a sequence of values. The DTFT is often used to analyze samples of a continuous function. The term discrete-time refers to the fact that the transform operates on discrete data, often samples whose interval has units of time. From uniformly spaced samples it produces a function of frequency that is a periodic summation of the continuous Fourier transform of the original continuous function.
Accuracy and precisionAccuracy and precision are two measures of observational error. Accuracy is how close a given set of measurements (observations or readings) are to their true value, while precision is how close the measurements are to each other. In other words, precision is a description of random errors, a measure of statistical variability. Accuracy has two definitions: More commonly, it is a description of only systematic errors, a measure of statistical bias of a given measure of central tendency; low accuracy causes a difference between a result and a true value; ISO calls this trueness.
Precision and recallIn pattern recognition, information retrieval, object detection and classification (machine learning), precision and recall are performance metrics that apply to data retrieved from a collection, corpus or sample space. Precision (also called positive predictive value) is the fraction of relevant instances among the retrieved instances. Written as a formula:. Recall (also known as sensitivity) is the fraction of relevant instances that were retrieved. Written as a formula: . Both precision and recall are therefore based on relevance.
Finite volume methodThe finite volume method (FVM) is a method for representing and evaluating partial differential equations in the form of algebraic equations. In the finite volume method, volume integrals in a partial differential equation that contain a divergence term are converted to surface integrals, using the divergence theorem. These terms are then evaluated as fluxes at the surfaces of each finite volume. Because the flux entering a given volume is identical to that leaving the adjacent volume, these methods are conservative.
Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
