Minkowski functionalIn mathematics, in the field of functional analysis, a Minkowski functional (after Hermann Minkowski) or gauge function is a function that recovers a notion of distance on a linear space. If is a subset of a real or complex vector space then the or of is defined to be the function valued in the extended real numbers, defined by where the infimum of the empty set is defined to be positive infinity (which is a real number so that would then be real-valued).
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Undergraduate degreeAn undergraduate degree (also called first degree or simply degree) is a colloquial term for an academic degree earned by a person who has completed undergraduate courses. In the United States, it is usually offered at an institution of higher education, such as a college or university. The most common type of these undergraduate degrees are associate degree and bachelor's degree. Bachelor's degree typically takes at least three or four years to complete.
Honours degreeHonours degree has various meanings in the context of different degrees and education systems. Most commonly it refers to a variant of the undergraduate bachelor's degree containing a larger volume of material or a higher standard of study, or both, rather than an "ordinary", "general" or "pass" bachelor's degree. Honours degrees are sometimes indicated by "Hons" after the degree abbreviation, with various punctuation according to local custom, e.g. "BA (Hons)", "B.A., Hons", etc.
Linear formIn mathematics, a linear form (also known as a linear functional, a one-form, or a covector) is a linear map from a vector space to its field of scalars (often, the real numbers or the complex numbers). If V is a vector space over a field k, the set of all linear functionals from V to k is itself a vector space over k with addition and scalar multiplication defined pointwise. This space is called the dual space of V, or sometimes the algebraic dual space, when a topological dual space is also considered.
Direct method in the calculus of variationsIn mathematics, the direct method in the calculus of variations is a general method for constructing a proof of the existence of a minimizer for a given functional, introduced by Stanisław Zaremba and David Hilbert around 1900. The method relies on methods of functional analysis and topology. As well as being used to prove the existence of a solution, direct methods may be used to compute the solution to desired accuracy. The calculus of variations deals with functionals , where is some function space and .
Global optimizationGlobal optimization is a branch of applied mathematics and numerical analysis that attempts to find the global minima or maxima of a function or a set of functions on a given set. It is usually described as a minimization problem because the maximization of the real-valued function is equivalent to the minimization of the function . Given a possibly nonlinear and non-convex continuous function with the global minima and the set of all global minimizers in , the standard minimization problem can be given as that is, finding and a global minimizer in ; where is a (not necessarily convex) compact set defined by inequalities .
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.
Control flowIn computer science, control flow (or flow of control) is the order in which individual statements, instructions or function calls of an imperative program are executed or evaluated. The emphasis on explicit control flow distinguishes an imperative programming language from a declarative programming language. Within an imperative programming language, a control flow statement is a statement that results in a choice being made as to which of two or more paths to follow.
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
