Euler methodIn mathematics and computational science, the Euler method (also called the forward Euler method) is a first-order numerical procedure for solving ordinary differential equations (ODEs) with a given initial value. It is the most basic explicit method for numerical integration of ordinary differential equations and is the simplest Runge–Kutta method. The Euler method is named after Leonhard Euler, who first proposed it in his book Institutionum calculi integralis (published 1768–1870).
Runge–Kutta methodsIn numerical analysis, the Runge–Kutta methods (ˈrʊŋəˈkʊtɑː ) are a family of implicit and explicit iterative methods, which include the Euler method, used in temporal discretization for the approximate solutions of simultaneous nonlinear equations. These methods were developed around 1900 by the German mathematicians Carl Runge and Wilhelm Kutta. The most widely known member of the Runge–Kutta family is generally referred to as "RK4", the "classic Runge–Kutta method" or simply as "the Runge–Kutta method".
Vibronic couplingVibronic coupling (also called nonadiabatic coupling or derivative coupling) in a molecule involves the interaction between electronic and nuclear vibrational motion. The term "vibronic" originates from the combination of the terms "vibrational" and "electronic", denoting the idea that in a molecule, vibrational and electronic interactions are interrelated and influence each other. The magnitude of vibronic coupling reflects the degree of such interrelation.
Conical intersectionIn quantum chemistry, a conical intersection of two or more potential energy surfaces is the set of molecular geometry points where the potential energy surfaces are degenerate (intersect) and the non-adiabatic couplings between these states are non-vanishing. In the vicinity of conical intersections, the Born–Oppenheimer approximation breaks down and the coupling between electronic and nuclear motion becomes important, allowing non-adiabatic processes to take place.
Numerical methods for ordinary differential equationsNumerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations (ODEs). Their use is also known as "numerical integration", although this term can also refer to the computation of integrals. Many differential equations cannot be solved exactly. For practical purposes, however – such as in engineering – a numeric approximation to the solution is often sufficient. The algorithms studied here can be used to compute such an approximation.
Verlet integrationVerlet integration (vɛʁˈlɛ) is a numerical method used to integrate Newton's equations of motion. It is frequently used to calculate trajectories of particles in molecular dynamics simulations and computer graphics. The algorithm was first used in 1791 by Jean Baptiste Delambre and has been rediscovered many times since then, most recently by Loup Verlet in the 1960s for use in molecular dynamics. It was also used by P. H. Cowell and A. C. C.
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).
Iterative methodIn computational mathematics, an iterative method is a mathematical procedure that uses an initial value to generate a sequence of improving approximate solutions for a class of problems, in which the n-th approximation is derived from the previous ones. A specific implementation with termination criteria for a given iterative method like gradient descent, hill climbing, Newton's method, or quasi-Newton methods like BFGS, is an algorithm of the iterative method.
Machine epsilonMachine epsilon or machine precision is an upper bound on the relative approximation error due to rounding in floating point arithmetic. This value characterizes computer arithmetic in the field of numerical analysis, and by extension in the subject of computational science. The quantity is also called macheps and it has the symbols Greek epsilon . There are two prevailing definitions. In numerical analysis, machine epsilon is dependent on the type of rounding used and is also called unit roundoff, which has the symbol bold Roman u.
General officerA general officer is an officer of high rank in the armies, and in some nations' air forces, space forces, and marines or naval infantry. In some usages the term "general officer" refers to a rank above colonel. The term general is used in two ways: as the generic title for all grades of general officer and as a specific rank. It originates in the 16th century, as a shortening of captain general, which rank was taken from Middle French capitaine général.
Nitrogen oxideNitrogen oxide may refer to a binary compound of oxygen and nitrogen, or a mixture of such compounds: Nitric oxide (NO), nitrogen(II) oxide, or nitrogen monoxide Nitrogen dioxide (), nitrogen(IV) oxide Nitrogen trioxide (), or nitrate radical Nitrous oxide (), nitrogen(0,II) oxide Dinitrogen dioxide (), nitrogen(II) oxide dimer Dinitrogen trioxide (), nitrogen(II,IV) oxide Dinitrogen tetroxide (), nitrogen(IV) oxide dimer Dinitrogen pentoxide (), nitrogen(V) oxide, or nitronium nitrate Nitrosyl azide (), nit
SimulationA simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.
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).
Newton's methodIn numerical analysis, Newton's method, also known as the Newton–Raphson method, named after Isaac Newton and Joseph Raphson, is a root-finding algorithm which produces successively better approximations to the roots (or zeroes) of a real-valued function. The most basic version starts with a single-variable function f defined for a real variable x, the function's derivative f′, and an initial guess x0 for a root of f. If the function satisfies sufficient assumptions and the initial guess is close, then is a better approximation of the root than x0.
Round-off errorIn computing, a roundoff error, also called rounding error, is the difference between the result produced by a given algorithm using exact arithmetic and the result produced by the same algorithm using finite-precision, rounded arithmetic. Rounding errors are due to inexactness in the representation of real numbers and the arithmetic operations done with them. This is a form of quantization error.
Computer architecture simulatorA computer architecture simulator is a program that simulates the execution of computer architecture. Computer architecture simulators are used for the following purposes: Lowering cost by evaluating hardware designs without building physical hardware systems. Enabling access to unobtainable hardware. Increasing the precision and volume of computer performance data. Introducing abilities that are not normally possible on real hardware such as running code backwards when an error is detected or running in faster-than-real time.
Vehicle simulation gameVehicle simulation games are a genre of video games which attempt to provide the player with a realistic interpretation of operating various kinds of vehicles. This includes automobiles, aircraft, watercraft, spacecraft, military vehicles, and a variety of other vehicles. The main challenge is to master driving and steering the vehicle from the perspective of the pilot or driver, with most games adding another challenge such as racing or fighting rival vehicles.
Error correction codeIn computing, telecommunication, information theory, and coding theory, forward error correction (FEC) or channel coding is a technique used for controlling errors in data transmission over unreliable or noisy communication channels. The central idea is that the sender encodes the message in a redundant way, most often by using an error correction code or error correcting code (ECC). The redundancy allows the receiver not only to detect errors that may occur anywhere in the message, but often to correct a limited number of errors.
Convective available potential energyIn meteorology, convective available potential energy (commonly abbreviated as CAPE), is the integrated amount of work that the upward (positive) buoyancy force would perform on a given mass of air (called an air parcel) if it rose vertically through the entire atmosphere. Positive CAPE will cause the air parcel to rise, while negative CAPE will cause the air parcel to sink. Nonzero CAPE is an indicator of atmospheric instability in any given atmospheric sounding, a necessary condition for the development of cumulus and cumulonimbus clouds with attendant severe weather hazards.
CyanideIn chemistry, a cyanide () is a chemical compound that contains a functional group. This group, known as the cyano group, consists of a carbon atom triple-bonded to a nitrogen atom. In inorganic cyanides, the cyanide group is present as the cyanide anion . This anion is extremely poisonous. Soluble salts such as sodium cyanide (NaCN) and potassium cyanide (KCN) are highly toxic. Hydrocyanic acid, also known as hydrogen cyanide, or HCN, is a highly volatile liquid that is produced on a large scale industrially.
