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.
Observational errorObservational error (or measurement error) is the difference between a measured value of a quantity and its true value. In statistics, an error is not necessarily a "mistake". Variability is an inherent part of the results of measurements and of the measurement process. Measurement errors can be divided into two components: random and systematic. Random errors are errors in measurement that lead to measurable values being inconsistent when repeated measurements of a constant attribute or quantity are taken.
Theory of computationIn theoretical computer science and mathematics, the theory of computation is the branch that deals with what problems can be solved on a model of computation, using an algorithm, how efficiently they can be solved or to what degree (e.g., approximate solutions versus precise ones). The field is divided into three major branches: automata theory and formal languages, computability theory, and computational complexity theory, which are linked by the question: "What are the fundamental capabilities and limitations of computers?".
Computational complexityIn computer science, the computational complexity or simply complexity of an algorithm is the amount of resources required to run it. Particular focus is given to computation time (generally measured by the number of needed elementary operations) and memory storage requirements. The complexity of a problem is the complexity of the best algorithms that allow solving the problem. The study of the complexity of explicitly given algorithms is called analysis of algorithms, while the study of the complexity of problems is called computational complexity theory.
Computable functionComputable functions are the basic objects of study in computability theory. Computable functions are the formalized analogue of the intuitive notion of algorithms, in the sense that a function is computable if there exists an algorithm that can do the job of the function, i.e. given an input of the function domain it can return the corresponding output. Computable functions are used to discuss computability without referring to any concrete model of computation such as Turing machines or register machines.
Distributed computingA distributed system is a system whose components are located on different networked computers, which communicate and coordinate their actions by passing messages to one another. Distributed computing is a field of computer science that studies distributed systems. The components of a distributed system interact with one another in order to achieve a common goal. Three significant challenges of distributed systems are: maintaining concurrency of components, overcoming the lack of a global clock, and managing the independent failure of components.
Mean squared errorIn statistics, the mean squared error (MSE) or mean squared deviation (MSD) of an estimator (of a procedure for estimating an unobserved quantity) measures the average of the squares of the errors—that is, the average squared difference between the estimated values and the actual value. MSE is a risk function, corresponding to the expected value of the squared error loss. The fact that MSE is almost always strictly positive (and not zero) is because of randomness or because the estimator does not account for information that could produce a more accurate estimate.
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.
Errors-in-variables modelsIn statistics, errors-in-variables models or measurement error models are regression models that account for measurement errors in the independent variables. In contrast, standard regression models assume that those regressors have been measured exactly, or observed without error; as such, those models account only for errors in the dependent variables, or responses. In the case when some regressors have been measured with errors, estimation based on the standard assumption leads to inconsistent estimates, meaning that the parameter estimates do not tend to the true values even in very large samples.
Chicken (Scheme implementation)Chicken (stylized as CHICKEN) is a programming language, specifically a compiler and interpreter which implement a dialect of the programming language Scheme, and which compiles Scheme source code to standard C. It is mostly R5RS compliant and offers many extensions to the standard. The newer R7RS standard is supported through an extension library. Chicken is free and open-source software available under a BSD license. It is implemented mostly in Scheme, with some parts in C for performance or to make embedding into C programs easier.
