Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Meshfree methodsIn the field of numerical analysis, meshfree methods are those that do not require connection between nodes of the simulation domain, i.e. a mesh, but are rather based on interaction of each node with all its neighbors. As a consequence, original extensive properties such as mass or kinetic energy are no longer assigned to mesh elements but rather to the single nodes. Meshfree methods enable the simulation of some otherwise difficult types of problems, at the cost of extra computing time and programming effort.
Control theoryControl theory is a field of control engineering and applied mathematics that deals with the control of dynamical systems in engineered processes and machines. The objective is to develop a model or algorithm governing the application of system inputs to drive the system to a desired state, while minimizing any delay, overshoot, or steady-state error and ensuring a level of control stability; often with the aim to achieve a degree of optimality. To do this, a controller with the requisite corrective behavior is required.
ReproducibilityReproducibility, closely related to replicability and repeatability, is a major principle underpinning the scientific method. For the findings of a study to be reproducible means that results obtained by an experiment or an observational study or in a statistical analysis of a data set should be achieved again with a high degree of reliability when the study is replicated. There are different kinds of replication but typically replication studies involve different researchers using the same methodology.
Transfer operatorIn mathematics, the transfer operator encodes information about an iterated map and is frequently used to study the behavior of dynamical systems, statistical mechanics, quantum chaos and fractals. In all usual cases, the largest eigenvalue is 1, and the corresponding eigenvector is the invariant measure of the system. The transfer operator is sometimes called the Ruelle operator, after David Ruelle, or the Perron–Frobenius operator or Ruelle–Perron–Frobenius operator, in reference to the applicability of the Perron–Frobenius theorem to the determination of the eigenvalues of the operator.
Multilayer perceptronA multilayer perceptron (MLP) is a misnomer for a modern feedforward artificial neural network, consisting of fully connected neurons with a nonlinear kind of activation function, organized in at least three layers, notable for being able to distinguish data that is not linearly separable. It is a misnomer because the original perceptron used a Heaviside step function, instead of a nonlinear kind of activation function (used by modern networks).
Open-loop controllerIn control theory, an open-loop controller, also called a non-feedback controller, is a control loop part of a control system in which the control action is independent of the "process output", which is the process variable that is being controlled. It does not use feedback to determine if its output has achieved the desired goal of the input command or process setpoint. There are many open-loop controls, such as on/off switching of valves, machinery, lights, motors or heaters, where the control result is known to be approximately sufficient under normal conditions without the need for feedback.
Radial basis function networkIn the field of mathematical modeling, a radial basis function network is an artificial neural network that uses radial basis functions as activation functions. The output of the network is a linear combination of radial basis functions of the inputs and neuron parameters. Radial basis function networks have many uses, including function approximation, time series prediction, classification, and system control. They were first formulated in a 1988 paper by Broomhead and Lowe, both researchers at the Royal Signals and Radar Establishment.
Complementarity (physics)In physics, complementarity is a conceptual aspect of quantum mechanics that Niels Bohr regarded as an essential feature of the theory. The complementarity principle holds that objects have certain pairs of complementary properties which cannot all be observed or measured simultaneously, for examples, position and momentum or wave and particle properties. In modern terms, complementarity encompasses both the uncertainty principle and wave-particle duality.
Computational fluid dynamicsComputational fluid dynamics (CFD) is a branch of fluid mechanics that uses numerical analysis and data structures to analyze and solve problems that involve fluid flows. Computers are used to perform the calculations required to simulate the free-stream flow of the fluid, and the interaction of the fluid (liquids and gases) with surfaces defined by boundary conditions. With high-speed supercomputers, better solutions can be achieved, and are often required to solve the largest and most complex problems.
Proportional–integral–derivative controllerA proportional–integral–derivative controller (PID controller or three-term controller) is a control loop mechanism employing feedback that is widely used in industrial control systems and a variety of other applications requiring continuously modulated control. A PID controller continuously calculates an error value as the difference between a desired setpoint (SP) and a measured process variable (PV) and applies a correction based on proportional, integral, and derivative terms (denoted P, I, and D respectively), hence the name.
Kalman filterFor statistics and control theory, Kalman filtering, also known as linear quadratic estimation (LQE), is an algorithm that uses a series of measurements observed over time, including statistical noise and other inaccuracies, and produces estimates of unknown variables that tend to be more accurate than those based on a single measurement alone, by estimating a joint probability distribution over the variables for each timeframe. The filter is named after Rudolf E. Kálmán, who was one of the primary developers of its theory.
