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DIIS
DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is a technique for extrapolating the solution to a set of linear equations by directly minimizing an error residual (e.g. a Newton–Raphson step size) with respect to a linear combination of known sample vectors. DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method. At a given iteration, the approach constructs a linear combination of approximate error vectors from previous iterations. The coefficients of the linear combination are determined so to best approximate, in a least squares sense, the null vector. The newly determined coefficients are then used to extrapolate the function variable for the next iteration. Details At each iteration, an approximate error vector, , corresponding to the variable value, is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GMRES
In mathematics, the generalized minimal residual method (GMRES) is an iterative method for the numerical solution of an indefinite nonsymmetric system of linear equations. The method approximates the solution by the vector in a Krylov subspace with minimal residual. The Arnoldi iteration is used to find this vector. The GMRES method was developed by Yousef Saad and Martin H. Schultz in 1986. It is a generalization and improvement of the MINRES method due to Paige and Saunders in 1975. The MINRES method requires that the matrix is symmetric, but has the advantage that it only requires handling of three vectors. GMRES is a special case of the DIIS method developed by Peter Pulay in 1980. DIIS is applicable to non-linear systems. The method Denote the Euclidean norm of any vector v by \, v\, . Denote the (square) system of linear equations to be solved by : Ax = b. \, The matrix ''A'' is assumed to be invertible of size ''m''-by-''m''. Furthermore, it is assumed that b is n ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Peter Pulay
Peter Pulay (born September 20, 1941, in Veszprém, Hungary) is a theoretical chemist. He is the Roger B. Bost Distinguished Professor of Chemistry in the Department of Chemistry and Biochemistry at the University of Arkansas, United States. One of his most important contributions is the introduction of the gradient method in quantum chemistry. This allows the prediction of the geometric structure of a molecule using computational chemical programs to be almost routine. He is the main author of the PQS computational chemistry program. His work was cited in the official background material for the 1998 Nobel Prize in chemistry. Among many honors, he was made a Foreign Member of the Hungarian Academy of Sciences The Hungarian Academy of Sciences ( hu, Magyar Tudományos Akadémia, MTA) is the most important and prestigious learned society of Hungary. Its seat is at the bank of the Danube in Budapest, between Széchenyi rakpart and Akadémia utca. Its ma ... in 1993. He is a m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Extrapolation
In mathematics, extrapolation is a type of estimation, beyond the original observation range, of the value of a variable on the basis of its relationship with another variable. It is similar to interpolation, which produces estimates between known observations, but extrapolation is subject to greater uncertainty and a higher risk of producing meaningless results. Extrapolation may also mean extension of a method, assuming similar methods will be applicable. Extrapolation may also apply to human experience to project, extend, or expand known experience into an area not known or previously experienced so as to arrive at a (usually conjectural) knowledge of the unknownExtrapolation entry at Merriam–Webster (e.g. a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Newton's Method
In numerical analysis, Newton's method, also known as the Newton–Raphson method, named after Isaac Newton and Joseph Raphson, is a root-finding algorithm which produces successively better approximations to the roots (or zeroes) of a real-valued function. The most basic version starts with a single-variable function defined for a real variable , the function's derivative , and an initial guess for a root of . If the function satisfies sufficient assumptions and the initial guess is close, then :x_ = x_0 - \frac is a better approximation of the root than . Geometrically, is the intersection of the -axis and the tangent of the graph of at : that is, the improved guess is the unique root of the linear approximation at the initial point. The process is repeated as :x_ = x_n - \frac until a sufficiently precise value is reached. This algorithm is first in the class of Householder's methods, succeeded by Halley's method. The method can also be extended to complex fun ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Convergence (mathematics)
In mathematics, a series is the sum of the terms of an infinite sequence of numbers. More precisely, an infinite sequence (a_0, a_1, a_2, \ldots) defines a series that is denoted :S=a_0 +a_1+ a_2 + \cdots=\sum_^\infty a_k. The th partial sum is the sum of the first terms of the sequence; that is, :S_n = \sum_^n a_k. A series is convergent (or converges) if the sequence (S_1, S_2, S_3, \dots) of its partial sums tends to a limit; that means that, when adding one a_k after the other ''in the order given by the indices'', one gets partial sums that become closer and closer to a given number. More precisely, a series converges, if there exists a number \ell such that for every arbitrarily small positive number \varepsilon, there is a (sufficiently large) integer N such that for all n \ge N, :\left , S_n - \ell \right , 1 produce a convergent series: *: ++++++\cdots = . * Alternating the signs of reciprocals of powers of 2 also produces a convergent series: *: -+-+-+\cdots ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Least Squares
The method of least squares is a standard approach in regression analysis to approximate the solution of overdetermined systems (sets of equations in which there are more equations than unknowns) by minimizing the sum of the squares of the residuals (a residual being the difference between an observed value and the fitted value provided by a model) made in the results of each individual equation. The most important application is in data fitting. When the problem has substantial uncertainties in the independent variable (the ''x'' variable), then simple regression and least-squares methods have problems; in such cases, the methodology required for fitting errors-in-variables models may be considered instead of that for least squares. Least squares problems fall into two categories: linear or ordinary least squares and nonlinear least squares, depending on whether or not the residuals are linear in all unknowns. The linear least-squares problem occurs in statistical regress ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Null Vector
In mathematics, given a vector space ''X'' with an associated quadratic form ''q'', written , a null vector or isotropic vector is a non-zero element ''x'' of ''X'' for which . In the theory of real bilinear forms, definite quadratic forms and isotropic quadratic forms are distinct. They are distinguished in that only for the latter does there exist a nonzero null vector. A quadratic space which has a null vector is called a pseudo-Euclidean space. A pseudo-Euclidean vector space may be decomposed (non-uniquely) into orthogonal subspaces ''A'' and ''B'', , where ''q'' is positive-definite on ''A'' and negative-definite on ''B''. The null cone, or isotropic cone, of ''X'' consists of the union of balanced spheres: \bigcup_ \. The null cone is also the union of the isotropic lines through the origin. Examples The light-like vectors of Minkowski space are null vectors. The four linearly independent biquaternions , , , and are null vectors and can serve as a basis for ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lagrange Multiplier
In mathematical optimization, the method of Lagrange multipliers is a strategy for finding the local maxima and minima of a function subject to equality constraints (i.e., subject to the condition that one or more equations have to be satisfied exactly by the chosen values of the variables). It is named after the mathematician Joseph-Louis Lagrange. The basic idea is to convert a constrained problem into a form such that the derivative test of an unconstrained problem can still be applied. The relationship between the gradient of the function and gradients of the constraints rather naturally leads to a reformulation of the original problem, known as the Lagrangian function. The method can be summarized as follows: in order to find the maximum or minimum of a function f(x) subjected to the equality constraint g(x) = 0, form the Lagrangian function :\mathcal(x, \lambda) = f(x) + \lambda g(x) and find the stationary points of \mathcal considered as a function of x and the Lagrange m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Linear Equation
In mathematics, a linear equation is an equation that may be put in the form a_1x_1+\ldots+a_nx_n+b=0, where x_1,\ldots,x_n are the variables (or unknowns), and b,a_1,\ldots,a_n are the coefficients, which are often real numbers. The coefficients may be considered as parameters of the equation, and may be arbitrary expressions, provided they do not contain any of the variables. To yield a meaningful equation, the coefficients a_1, \ldots, a_n are required to not all be zero. Alternatively, a linear equation can be obtained by equating to zero a linear polynomial over some field, from which the coefficients are taken. The solutions of such an equation are the values that, when substituted for the unknowns, make the equality true. In the case of just one variable, there is exactly one solution (provided that a_1\ne 0). Often, the term ''linear equation'' refers implicitly to this particular case, in which the variable is sensibly called the ''unknown''. In the case of two ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
