Functional programmingIn computer science, functional programming is a programming paradigm where programs are constructed by applying and composing functions. It is a declarative programming paradigm in which function definitions are trees of expressions that map values to other values, rather than a sequence of imperative statements which update the running state of the program. In functional programming, functions are treated as first-class citizens, meaning that they can be bound to names (including local identifiers), passed as arguments, and returned from other functions, just as any other data type can.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
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.
Monad (functional programming)In functional programming, a monad is a structure that combines program fragments (functions) and wraps their return values in a type with additional computation. In addition to defining a wrapping monadic type, monads define two operators: one to wrap a value in the monad type, and another to compose together functions that output values of the monad type (these are known as monadic functions). General-purpose languages use monads to reduce boilerplate code needed for common operations (such as dealing with undefined values or fallible functions, or encapsulating bookkeeping code).
Molecular biologyMolecular biology məˈlɛkjʊlər is the study of chemical and physical structure of biological macromolecules. It is a branch of biology that seeks to understand the molecular basis of biological activity in and between cells, including biomolecular synthesis, modification, mechanisms, and interactions. Molecular biology was first described as an approach focused on the underpinnings of biological phenomena—uncovering the structures of biological molecules as well as their interactions, and how these interactions explain observations of classical biology.
Primitive data typeIn computer science, primitive data types are a set of basic data types from which all other data types are constructed. Specifically it often refers to the limited set of data representations in use by a particular processor, which all compiled programs must use. Most processors support a similar set of primitive data types, although the specific representations vary. More generally, "primitive data types" may refer to the standard data types built into a programming language (built-in types).
SubtypingIn programming language theory, subtyping (also subtype polymorphism or inclusion polymorphism) is a form of type polymorphism in which a subtype is a datatype that is related to another datatype (the supertype) by some notion of substitutability, meaning that program elements, typically subroutines or functions, written to operate on elements of the supertype can also operate on elements of the subtype. If S is a subtype of T, the subtyping relation (written as S
Data typeIn computer science and computer programming, a data type (or simply type) is a collection or grouping of data values, usually specified by a set of possible values, a set of allowed operations on these values, and/or a representation of these values as machine types. A data type specification in a program constrains the possible values that an expression, such as a variable or a function call, might take. On literal data, it tells the compiler or interpreter how the programmer intends to use the data.
Higher-order functionIn mathematics and computer science, a higher-order function (HOF) is a function that does at least one of the following: takes one or more functions as arguments (i.e. a procedural parameter, which is a parameter of a procedure that is itself a procedure), returns a function as its result. All other functions are first-order functions. In mathematics higher-order functions are also termed operators or functionals. The differential operator in calculus is a common example, since it maps a function to its derivative, also a function.
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.
