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Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

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Electronic correlation

Electronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.

Basis set (chemistry)

In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .

Fixed point (mathematics)

hatnote|1=Fixed points in mathematics are not to be confused with other uses of "fixed point", or stationary points where math|1=f(x) = 0. In mathematics, a fixed point (sometimes shortened to fixpoint), also known as an invariant point, is a value that does not change under a given transformation. Specifically for functions, a fixed point is an element that is mapped to itself by the function. Formally, c is a fixed point of a function f if c belongs to both the domain and the codomain of f, and f(c) = c.

Fixed-point theorem

In mathematics, a fixed-point theorem is a result saying that a function F will have at least one fixed point (a point x for which F(x) = x), under some conditions on F that can be stated in general terms. The Banach fixed-point theorem (1922) gives a general criterion guaranteeing that, if it is satisfied, the procedure of iterating a function yields a fixed point.

Configuration interaction

Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).

Fixed-point iteration

In numerical analysis, fixed-point iteration is a method of computing fixed points of a function. More specifically, given a function defined on the real numbers with real values and given a point in the domain of , the fixed-point iteration is which gives rise to the sequence of iterated function applications which is hoped to converge to a point . If is continuous, then one can prove that the obtained is a fixed point of , i.e., More generally, the function can be defined on any metric space with values in that same space.

Ab initio quantum chemistry methods

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.

Lefschetz fixed-point theorem

In mathematics, the Lefschetz fixed-point theorem is a formula that counts the fixed points of a continuous mapping from a compact topological space to itself by means of traces of the induced mappings on the homology groups of . It is named after Solomon Lefschetz, who first stated it in 1926. The counting is subject to an imputed multiplicity at a fixed point called the fixed-point index. A weak version of the theorem is enough to show that a mapping without any fixed point must have rather special topological properties (like a rotation of a circle).

Cross-correlation

In signal processing, cross-correlation is a measure of similarity of two series as a function of the displacement of one relative to the other. This is also known as a sliding dot product or sliding inner-product. It is commonly used for searching a long signal for a shorter, known feature. It has applications in pattern recognition, single particle analysis, electron tomography, averaging, cryptanalysis, and neurophysiology. The cross-correlation is similar in nature to the convolution of two functions.

Plane wave

In physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position in space and any time , the value of such a field can be written as where is a unit-length vector, and is a function that gives the field's value as dependent on only two real parameters: the time , and the scalar-valued displacement of the point along the direction . The displacement is constant over each plane perpendicular to .