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.
SolverA solver is a piece of mathematical software, possibly in the form of a stand-alone computer program or as a software library, that 'solves' a mathematical problem. A solver takes problem descriptions in some sort of generic form and calculates their solution. In a solver, the emphasis is on creating a program or library that can easily be applied to other problems of similar type. Types of problems with existing dedicated solvers include: Linear and non-linear equations.
Fitness approximationFitness approximation aims to approximate the objective or fitness functions in evolutionary optimization by building up machine learning models based on data collected from numerical simulations or physical experiments. The machine learning models for fitness approximation are also known as meta-models or surrogates, and evolutionary optimization based on approximated fitness evaluations are also known as surrogate-assisted evolutionary approximation.
Breadth-first searchBreadth-first search (BFS) is an algorithm for searching a tree data structure for a node that satisfies a given property. It starts at the tree root and explores all nodes at the present depth prior to moving on to the nodes at the next depth level. Extra memory, usually a queue, is needed to keep track of the child nodes that were encountered but not yet explored. For example, in a chess endgame, a chess engine may build the game tree from the current position by applying all possible moves and use breadth-first search to find a win position for White.
