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Showing papers on "Basis (linear algebra) published in 1984"


Journal ArticleDOI
TL;DR: In this paper, a review of the methods of associating functions with quantum mechanical operators in such a way that these functions should furnish conveniently semiclassical approximations is presented.

319 citations


Journal ArticleDOI
TL;DR: This hybrid real space/Fourier space approach substantially alleviates one of the most serious limitations on obtaining high resolution 3D structures, namely crystal distortions.

257 citations


Book ChapterDOI
01 Jan 1984
TL;DR: In this article, the duality of trees and linearly ordered sets is discussed and a number of fundamental problems concerning trees and ordered sets are discussed, which are set-theoretical in nature.
Abstract: Publisher Summary This chapter presents an introduction to several problems concerning trees and linearly ordered sets and the dualities between them. Several classes of trees and linearly ordered sets are presented and considered as set-theoretical, topological, and algebraical structures in the chapter. The chapter also discusses many fundamental problems concerning trees and linearly ordered sets, which are set-theoretical in nature. Most of the problems are undecidable on the basis of the usual axioms of set theory. Thus, a great number of results presented in the chapter are consistency results.

197 citations


Journal ArticleDOI
TL;DR: In this article, the validity of the high energy approximation for deriving high energy differential equation is critically examined, and the second-order slice expansion is compared with other existing slice methods, and it is shown why the originally proposed algorithm can lead to computational divergencies and how they can be avoided.

104 citations



Journal ArticleDOI
TL;DR: In this paper, a theory of ℒp-spaces for 0 < p < 1 was developed, based on the concept of a locally complemented subspace of a quasi-BANACH space.
Abstract: We develop a theory of ℒp-spaces for 0 < p < 1, basing our definition on the concept of a locally complemented subspace of a quasi-BANACH space. Among the topics we consider are the existence of basis in ℒp-spaces, and lifting and extension properties for operators. We also give a simple construction of uncountably many separable ℒp-spaces of the form ℒp(X) where X is not a ℒp-space. We also give some applications of our theory to the spaces Hp, 0 < p < 1.

86 citations


Journal ArticleDOI
TL;DR: In this article, a canonical structure theorem for a linear periodic discrete-time system is derived on the basis of simple properties of the subspaces of controllable states and of unreconstructible ones, and the dynamic matrices of the non-controllable and/or non-reconstructible subsystems are shown to be non-singular at each time instant.
Abstract: In this paper a linear periodic discrete-time system is studied. On the basis of simple properties of the subspaces of controllable states and of unreconstructible ones, a canonical structure theorem is derived. This generalizes 1o such a system the classical Kalman decomposition, while preserving the constant dimensionality of the four subsystems which arise when a periodic continuous-time system is decomposed. The dynamic matrices of the non-controllable and/or non-reconstructible subsystems are shown to be non-singular at each time instant, as those for a time-invariant discrete-time system are.

73 citations


Journal ArticleDOI
TL;DR: In this paper, the mutual intensity function is conveniently replaced by the ambiguity function or the Wigner distribution function, which allows us to treat optical systems under partially coherent illumination in a simple fashion.
Abstract: The mutual intensity function is conveniently replaced by the ambiguity function or the Wigner distribution function. This allows us to treat optical systems under partially coherent illumination in a simple fashion. Many optical set-ups can be described on a geometrical basis, as is illustrated with some examples.

71 citations


Journal ArticleDOI
TL;DR: In this article, Schmidt and Ruedenberg investigated the use of different Gaussian basis sets for reproducing the tail region of the SCF wavefunctions employed in calculations of the exchange-repulsion effect.
Abstract: Usefulness of different Gaussian basis sets for reproducing the “tail” region of the SCF wavefunctions employed in calculations of the exchange-repulsion effect is investigated for the model He-He interaction. It has been shown that extension of the monomer-centered basis set in the scheme of regularized even-tempered basis sets [M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. 71, 3951 (1979)] can be more efficient than augmentation of the fully energy-optimized basis set with diffuse basis functions. It has been also found that Landshoff term vanishes and the “tail” region is well reproduced if monomer wavefunctions are calculated with the basis set of the dimer.

62 citations


Journal ArticleDOI
TL;DR: The solution of the Dirac equation for hydrogen-like atoms within the algebraic approximation, that is, by using a finite basis set, is considered and by making an appropriate choice of basis functions the problem which has been termed 'variational collapse' can be avoided.
Abstract: For pt.I see ibid., vol.17, p.L45 (1984b). The solution of the Dirac equation for hydrogen-like atoms within the algebraic approximation, that is, by using a finite basis set, is considered. It is shown that by making an appropriate choice of basis functions the problem which has been termed 'variational collapse' can be avoided. Applications using a systematic sequence of even-tempered basis sets are presented and convergence of the calculated energies within the algebraic approximation to the exact energies with increasing size of basis set is investigated.

56 citations


Book ChapterDOI
01 Jan 1984
TL;DR: Newton’s method may be used for the iterative refinement of an approximate invariant subspace for an ill-conditioned eigenproblem.
Abstract: For an ill-conditioned eigenproblem (close eigenvalues and/or almost parallel eigenvectors) it is advisable to group some eigenvalues and to compute a basis of the corresponding invariant subspace. We show how Newton’s method may be used for the iterative refinement of an approximate invariant subspace.

Journal ArticleDOI
TL;DR: A computational solution to the problem of backprojecting image features into 3-dimensional space, thereby generating (potentially) all possible interpretations, and by selecting those which are maximally orthogonal, supports an information-theoretic interpretation of the Gestalt view of perception.
Abstract: If it is possible to interpret an image as a projection of rectangular forms, there is a strong tendency for people to do so. In effect, a mathematical basis for a vector space appropriate to the world, rather than to the image, is selected. A computational solution to this problem is presented. It works by backprojecting image features into 3-dimensional space, thereby generating (potentially) all possible interpretations, and by selecting those which are maximally orthogonal. In general, two solutions that correspond to perceptual reversals are found. The problem of choosing one of these is related to the knowledge of verticality. A measure of consistency of image features with a hypothetical solution is defined. In conclusion, the model supports an information-theoretic interpretation of the Gestalt view of perception.

Proceedings ArticleDOI
Joe D. Warren1
15 Jan 1984
TL;DR: A new dependence baaed program representation is proposed, which is the union of two previously separate concepts: loop carried dependence and hierarchical abstraction, that provides an ideal basis for reordering transformations such as vectorisation and loop fusion.
Abstract: In this paper, we propose a new dependence baaed program representation. This representation is the union of two previously separate concepts: loop carried dependence and hierarchical abstraction. The resulting form has the property that all information necessary to reorder the set of all executions of the statements contained in a given loop exists in the representation of that loop. Thus, this representation provides an ideal basis for reordering transformations such as vectorisation and loop fusion. As evidence of this, we give efficient algorithms for these two transformations based on this representation.

Journal ArticleDOI
TL;DR: In this article, it was shown that only moments with n≤N, the number of Slater basis functions, can be evaluated with accuracy, whether or not the exponents are optimized.
Abstract: Basic functions with singularities matching those of the actual orbitals have been tested in analytical Hartree–Fock calculations. Such functions should provide the most rapidly convergent basis set expansions. Exponential singularities at r=∞, characterized by certain ‘‘asymptotic exponents,’’ have been identified by an asymptotic analysis of the Fock equation. Basis sets of Slater functions with these exponents give atomic energies and properties comparable to the most accurate existing analytical calculations, without significantly increasing the number of basis functions. No nonlinear optimizations were required. Calculations of the orbital moments 〈rn〉 show that only moments with n≤N, the number of Slater basis functions, can be evaluated with accuracy, whether or not the exponents are optimized. This effect appears to be caused by the neglect of certain irrational powers in asymptotic forms of the orbitals. The results for molecules suggest that basis functions which more adequately describe the nuc...

01 Jan 1984
TL;DR: It is proved that finding a sparsest null basis is NP-hard by showing that associated matroidal and graph-theoretic problems are NP-complete.
Abstract: This dissertation considers the problem of constructing the sparsest basis for the null space of a constraint matrix. This problem arises in the design of practical algorithms for large-scale numerical optimization problems. Suprisingly, this problem can be formulated as a combinatorial optimization problem under a non-degeneracy assumption on the constraint matrix. The theory of matchings in bipartite graphs--marriage theorems--can then be used to obtain the nonzero positions in a null basis. Numerically stable matrix factorizations are used in the next stage to compute the null basis. We use conformal decompositions to characterize the columns of a sparsest null basis. Matroid theory is used to prove that a greedy algorithm constructs a sparsest null basis. We prove that finding a sparsest null basis is NP-hard by showing that associated matroidal and graph-theoretic problems are NP-complete. We propose two approximation algorithms to construct sparse null bases. Both of them make use of the Dulmage-Mendelsohn decomposition of rectangular matrices. One algorithm is a sparsity exploiting variant of the variable-reduction technique. The second is a locally greedy algorithm that constructs a null basis with an upper triangular submatrix. These results are extended to computing sparse orthogonal null bases. We show that the sparsest null basis for an n-vector computed as a product of Givens rotations has n log(,2) n nonzeros. A generalization for dense t x n matrices constructs an orthogonal null basis with nt log(,2)n/t nonzeros. We also classify all known methods for constructing null bases, and show some unexpected equivalences between some of them.

Journal ArticleDOI
TL;DR: The features of the Be atom's energy surface as a function of basis set exponents in the Slater-type basis have been examined and clearly show that the “balanced” basis guarantees a minimum energy which is an upper bound to the numerical Dirac-Fock limit.

Patent
Yaoko Yoshida1
21 Dec 1984
TL;DR: A vector processing apparatus has a number of pipeline arithmetic units operating concurrently to execute a set of vector instructions dealing with vector elements as discussed by the authors, and stack registers are provided for each arithmetic unit to hold the vector instruction address, leading vector element position and vector register internal address, so that one of the exceptions that can be detected successively by several arithmetic units during the process of the vector instructions is selected on a priority basis through the comparison of information in the stack of the currently detected exception with information of exception detected previously.
Abstract: A vector processing apparatus has a number of pipeline arithmetic units operating concurrently to execute a set of vector instructions dealing with vector elements. Stack registers are provided for each arithmetic unit to hold the vector instruction address, leading vector element position and vector register internal address, so that one of the exceptions that can be detected successively by several arithmetic units during the process of the vector instructions is selected on a priority basis through the comparison of information in the stack of the currently detected exception with information of exception detected previously.

Journal ArticleDOI
TL;DR: In this article, the authors discuss a finite method of a feasible direction for linear programming problems, which takes it though the relative interior of a face of a set of feasible solutions.


Journal ArticleDOI
TL;DR: In this article, a complete set of states, useful in three-body problems, both in a boson operator realization and in terms of coordinates which are of interest to microscopic collective models, are constructed.
Abstract: We explicitly construct a complete set of states, useful in three‐body problems, both in a boson operator realization and in terms of coordinates which are of interest to microscopic collective models. The states carry the angular momentum quantum number L and, for the classification scheme mentioned in the title, our expressions generalize to arbitrary L the results previously available only for L=0 and 1.

Journal ArticleDOI
TL;DR: In this article, necessary conditions for abstract optimization problems are derived under weak assumptions and the presence of a generalized critical direction in these conditions is the basis for deriving necessary conditions of arbitrary order for various concrete problems.
Abstract: Necessary conditions for an abstract optimization problem are derived under weak assumptions. The presence of a generalized critical direction in these conditions is the basis for deriving necessary conditions of arbitrary order for various concrete problems. Two applications are considered in detail. The first concerns first- and second-order necessary conditions for a constrained optimization problem in an infinite-dimensional vector space where the cost, equality and inequality functions possess differentials of a finite-dimensional one-sided character. The second application concerns first-, second- and third-order necessary conditions for a constrained optimization problem in a Banach space with Frechet differentiability hypotheses. In both applications normality conditions are not required. Several well-known results are generalized.

Journal ArticleDOI
15 Nov 1984
TL;DR: In this paper, the Eckart-Sayvetz conditions are interpreted as a set of restrictions on the metrics of the space and define cartesian displacements of pure vibrational character expanded to any order in terms of internal coordinates.
Abstract: Curvilinear internal coordinates are considered in terms of cartesian displacements in a molecule-fixed basis determined by the Eckart-Sayvetz conditions. The latter are interpreted as a set of restrictions on the metrics of the space and define cartesian displacements of “pure” vibrational character expanded to any order in terms of internal coordinates. Explicit expressions for expansion coefficients are given as a function of contravariant components of the metric tensor taken from existing table. A compact notation is proposed for anharmonic force constants, expansion coefficients of redundancies and coupling terms of the rotation—vibration hamiltonian.

Journal ArticleDOI
TL;DR: In this article, it was shown that the kernels of the discrete Volterra series associated to a linear analytic discrete-time system satisfy a suitable property which enables their inductive characterization.

Book ChapterDOI
01 Jan 1984
TL;DR: In additive number theory, the problem of estimating the exact order of a set of nonnegative integers in terms of the set A is NP-hard as discussed by the authors, which is a special case of the problem in additive number analysis.
Abstract: Let A be a set of nonnegative integers. The h-fold sum of A, denoted hA, is the set consisting of all sums of h not necessarily distinct elements of A. The set A is an asymptotic basis of order if hA contains all sufficiently large integers. The set A is an asymptotic basis if A is an asymptotic basis of order h for some hel. If A is an asymptotic basis, the exact order of A, denoted g(A), is the smallest integer h such that A is an asymptotic basis of order h. Let kel. l'f A is an asymptotic basis, let Ik(A) denote the set of all subsets F~-A such that F has cardinality k and the set A\F is an asymptotic basis. An open problem in additive number theory is to estimate g(A\F) in terms of g(A). More precisely, define

Journal ArticleDOI
TL;DR: In this article, it was shown that the greater number of available expressions giving the equivalent dielectric permittivity of a mixture in closed-form can be considered as pertaining to few basic classes of solutions rigorously defined by a unique set of general mathematical constraints.

Patent
Yaoko Yoshida1
27 Dec 1984
TL;DR: A vector processing apparatus has a number of pipeline arithmetic units (30-33) operating concurrently to execute a set of vector instructions dealing with vector elements as mentioned in this paper, and stack registers (301-309) are provided for each arithmetic unit to hold the vector instruction address, leading vector element position and vector register internal address, so that one of exceptions that can be detected successively by several arithmetic units during the process of the vector instructions is selected on a priority basis.
Abstract: A vector processing apparatus has a number of pipeline arithmetic units (30-33) operating concurrently to execute a set of vector instructions dealing with vector elements. Stack registers (301-309) are provided for each arithmetic unit to hold the vector instruction address, leading vector element position and vector register internal address, so that one of exceptions that can be detected successively by several arithmetic units during the process of the vector instructions is selected on a priority basis through the comparison of information in the stack of the currently detected exception with information of exception detected previously.

Journal ArticleDOI
TL;DR: This paper demonstrates the correctness of and analyzes the complexity of several fundamental operations on linear quadtrees, and presents an algorithm for computing the intersection, union, and pairwise difference of two linear quadTrees.
Abstract: Linear quadtrees provide the potential of very efficient algorithms for image processing. This paper demonstrates the correctness of and analyzes the complexity of several fundamental operations on linear quadtrees. In particular, an algorithm for computing the intersection, union, and pairwise difference of two linear quadtrees is presented and analyzed. These operations provide the basis for many more complex image processing techniques and, hence their efficiency and correctness are extremely important. It is shown that these algorithms are linear in the number of nodes in the linear quadtrees involved in the operations. The paper also provides a brief introduction to linear quadtrees and some of their properties.

Journal ArticleDOI
TL;DR: In this paper, molecular gradients and hessians for multiconfigurational self-consistent field wavefunctions are derived in terms of the generators of the unitary group using exponential unitary operators to describe the response of the energy to a geometrical deformation.

Journal ArticleDOI
TL;DR: A Gaussian basis set consisting of (15s, 9p, 8d) Gaussian functions has been optimized for the transition metal atoms of the second series (fourth-row atoms) as mentioned in this paper.
Abstract: A Gaussian basis set consisting of (15s, 9p, 8d) Gaussian functions has been optimized for the transition metal atoms of the second series (fourth-row atoms).

Journal ArticleDOI
TL;DR: In this article, a new method for computing Clebsch-Gordan coefficients (CGC) for E6 by computing CGC for the product 27⊗27 of the irreducible representation (100000) of E6 with itself is presented.
Abstract: We illustrate here a new method for computing Clebsch–Gordan coefficients (CGC) for E6 by computing CGC for the product 27⊗27 of the irreducible representation (100000) of E6 with itself. These CGC are calculated thrice: once in a weight vector basis independent of any semisimple subgroup, then in a basis which refers to SO(10)⊆E6, and finally in a basis referring to SU(5)⊆SO(10)⊆E6.