Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Computational physicsComputational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.
Computational economicsComputational Economics is an interdisciplinary research discipline that involves computer science, economics, and management science. This subject encompasses computational modeling of economic systems. Some of these areas are unique, while others established areas of economics by allowing robust data analytics and solutions of problems that would be arduous to research without computers and associated numerical methods.
Signal-to-noise ratioSignal-to-noise ratio (SNR or S/N) is a measure used in science and engineering that compares the level of a desired signal to the level of background noise. SNR is defined as the ratio of signal power to noise power, often expressed in decibels. A ratio higher than 1:1 (greater than 0 dB) indicates more signal than noise. SNR is an important parameter that affects the performance and quality of systems that process or transmit signals, such as communication systems, audio systems, radar systems, imaging systems, and data acquisition systems.
Computational scienceComputational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.
Hilbert spaceIn mathematics, Hilbert spaces (named after David Hilbert) allow the methods of linear algebra and calculus to be generalized from (finite-dimensional) Euclidean vector spaces to spaces that may be infinite-dimensional. Hilbert spaces arise naturally and frequently in mathematics and physics, typically as function spaces. Formally, a Hilbert space is a vector space equipped with an inner product that induces a distance function for which the space is a complete metric space.
Carrier-to-noise ratioIn telecommunications, the carrier-to-noise ratio, often written CNR or C/N, is the signal-to-noise ratio (SNR) of a modulated signal. The term is used to distinguish the CNR of the radio frequency passband signal from the SNR of an analog base band message signal after demodulation. For example, with FM radio, the strength of the 100 MHz carrier with modulations would be considered for CNR, whereas the audio frequency analogue message signal would be for SNR; in each case, compared to the apparent noise.
Rigged Hilbert spaceIn mathematics, a rigged Hilbert space (Gelfand triple, nested Hilbert space, equipped Hilbert space) is a construction designed to link the distribution and square-integrable aspects of functional analysis. Such spaces were introduced to study spectral theory in the broad sense. They bring together the 'bound state' (eigenvector) and 'continuous spectrum', in one place. A function such as is an eigenfunction of the differential operator on the real line R, but isn't square-integrable for the usual Borel measure on R.
Monte Carlo methodMonte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be deterministic in principle. They are often used in physical and mathematical problems and are most useful when it is difficult or impossible to use other approaches. Monte Carlo methods are mainly used in three problem classes: optimization, numerical integration, and generating draws from a probability distribution.
Noise (electronics)In electronics, noise is an unwanted disturbance in an electrical signal. Noise generated by electronic devices varies greatly as it is produced by several different effects. In particular, noise is inherent in physics and central to thermodynamics. Any conductor with electrical resistance will generate thermal noise inherently. The final elimination of thermal noise in electronics can only be achieved cryogenically, and even then quantum noise would remain inherent. Electronic noise is a common component of noise in signal processing.
Reproducing kernel Hilbert spaceIn functional analysis (a branch of mathematics), a reproducing kernel Hilbert space (RKHS) is a Hilbert space of functions in which point evaluation is a continuous linear functional. Roughly speaking, this means that if two functions and in the RKHS are close in norm, i.e., is small, then and are also pointwise close, i.e., is small for all . The converse does not need to be true. Informally, this can be shown by looking at the supremum norm: the sequence of functions converges pointwise, but does not converge uniformly i.
Computational mathematicsComputational mathematics is an area of mathematics devoted to the interaction between mathematics and computer computation. A large part of computational mathematics consists roughly of using mathematics for allowing and improving computer computation in areas of science and engineering where mathematics are useful. This involves in particular algorithm design, computational complexity, numerical methods and computer algebra. Computational mathematics refers also to the use of computers for mathematics itself.
Noise (signal processing)In signal processing, noise is a general term for unwanted (and, in general, unknown) modifications that a signal may suffer during capture, storage, transmission, processing, or conversion. Sometimes the word is also used to mean signals that are random (unpredictable) and carry no useful information; even if they are not interfering with other signals or may have been introduced intentionally, as in comfort noise. Noise reduction, the recovery of the original signal from the noise-corrupted one, is a very common goal in the design of signal processing systems, especially filters.
Noise figureNoise figure (NF) and noise factor (F) are figures of merit that indicate degradation of the signal-to-noise ratio (SNR) that is caused by components in a signal chain. These figures of merit are used to evaluate the performance of an amplifier or a radio receiver, with lower values indicating better performance. The noise factor is defined as the ratio of the output noise power of a device to the portion thereof attributable to thermal noise in the input termination at standard noise temperature T0 (usually 290 K).
Computational statisticsComputational statistics, or statistical computing, is the bond between statistics and computer science. It means statistical methods that are enabled by using computational methods. It is the area of computational science (or scientific computing) specific to the mathematical science of statistics. This area is also developing rapidly, leading to calls that a broader concept of computing should be taught as part of general statistical education.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Machine learningMachine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.
Hilbert cubeIn mathematics, the Hilbert cube, named after David Hilbert, is a topological space that provides an instructive example of some ideas in topology. Furthermore, many interesting topological spaces can be embedded in the Hilbert cube; that is, can be viewed as subspaces of the Hilbert cube (see below).
Artificial neural networkArtificial neural networks (ANNs, also shortened to neural networks (NNs) or neural nets) are a branch of machine learning models that are built using principles of neuronal organization discovered by connectionism in the biological neural networks constituting animal brains. An ANN is based on a collection of connected units or nodes called artificial neurons, which loosely model the neurons in a biological brain. Each connection, like the synapses in a biological brain, can transmit a signal to other neurons.
Markov chain Monte CarloIn statistics, Markov chain Monte Carlo (MCMC) methods comprise a class of algorithms for sampling from a probability distribution. By constructing a Markov chain that has the desired distribution as its equilibrium distribution, one can obtain a sample of the desired distribution by recording states from the chain. The more steps that are included, the more closely the distribution of the sample matches the actual desired distribution. Various algorithms exist for constructing chains, including the Metropolis–Hastings algorithm.
