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.
Jacobi methodIn numerical linear algebra, the Jacobi method (a.k.a. the Jacobi iteration method) is an iterative algorithm for determining the solutions of a strictly diagonally dominant system of linear equations. Each diagonal element is solved for, and an approximate value is plugged in. The process is then iterated until it converges. This algorithm is a stripped-down version of the Jacobi transformation method of matrix diagonalization. The method is named after Carl Gustav Jacob Jacobi.
Periodic summationIn mathematics, any integrable function can be made into a periodic function with period P by summing the translations of the function by integer multiples of P. This is called periodic summation: When is alternatively represented as a Fourier series, the Fourier coefficients are equal to the values of the continuous Fourier transform, at intervals of . That identity is a form of the Poisson summation formula. Similarly, a Fourier series whose coefficients are samples of at constant intervals (T) is equivalent to a periodic summation of which is known as a discrete-time Fourier transform.
Method of exhaustionThe method of exhaustion (methodus exhaustionibus) is a method of finding the area of a shape by inscribing inside it a sequence of polygons whose areas converge to the area of the containing shape. If the sequence is correctly constructed, the difference in area between the nth polygon and the containing shape will become arbitrarily small as n becomes large. As this difference becomes arbitrarily small, the possible values for the area of the shape are systematically "exhausted" by the lower bound areas successively established by the sequence members.