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• 1
Electronic Resource
Chichester [u.a.] : Wiley-Blackwell
ISSN: 0029-5981
Keywords: Engineering ; Engineering General
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Mathematics , Technology
Notes: Consider a solid heat conductor with a non-linear constitutive equation for the heat flux. If the material is anisotropic and inhomogeneous, the heat conduction equation to be satisfied by the temperature field θ(x, t) is, \documentclass{article}\pagestyle{empty}\begin{document}$$\rho c\frac{{\partial \theta }}{{\partial t}} = {\rm div}({\rm L}(\theta,{\rm x})[{\rm grad}\theta]) + q$$\end{document} Here L(θ, x) [grad θ] is a vector-valued function of θ, x, grad θ which is linear in grad θ, In the present paper, the application of the finite element method to the solution of this class of problems is demonstrated. General discrete models are developed which enable approximate solutions to be obtained for arbitrary three-dimensional regions and the following boundary and initial conditions: (a) prescribed surface temperature, (b) prescribed heat flux at the surface and (c) linear heat transfer at the surface. Numerical examples involve a homogeneous solid with a dimensionless temperature-diffusivity curve of the form κ = κ0(l + σT). The resulting system of non-linear differential equations is integrated numerically.
Type of Medium: Electronic Resource
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• 2
Electronic Resource
Chichester [u.a.] : Wiley-Blackwell
ISSN: 0029-5981
Keywords: Engineering ; Engineering General
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Mathematics , Technology
Notes: A method for the numerical approximation for the solution of Fredholm integral equations of the second kind is presented. The approximation is obtained using cubic B-splines as co-ordinate functions in the variational formulation of the problem.
Type of Medium: Electronic Resource
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• 3
Electronic Resource
New York, NY : Wiley-Blackwell
ISSN: 0020-7608
Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Chemistry and Pharmacology
Notes: A one-range expansion of the 0s-STO - previously reported by us - is employed to derive explicit expressions for the elements of auxiliary matrices - appearing in the calculation of one- and two-electron multicenter integrals with STOS - in the form of infinite series. Then, we are able to perform the formal summation of the series giving both closed expressions for these elements and several relations between them. A computational algorithm based on these formal developments is proposed and its numerical behavior is analyzed.
Type of Medium: Electronic Resource
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• 4
Electronic Resource
New York, NY : Wiley-Blackwell
ISSN: 0020-7608
Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Chemistry and Pharmacology
Notes: The Möbius transformations recently proposed for integrating functions with a sharp peak close to a single boundary of integration (H.H.H. Homeier and E.O. Steinborn, J. Comput. Phys. 87, 61, 1990) are used to extend Ruedenberg's algorithm for two-center exchange integrals to cases with very diffuse STOs. © 1994 John Wiley & Sons, Inc.
Type of Medium: Electronic Resource
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• 5
Electronic Resource
New York, NY [u.a.] : Wiley-Blackwell
Journal of Computational Chemistry 19 (1998), S. 1284-1293
ISSN: 0192-8651
Keywords: reference program ; molecular calculations ; Slater-type orbitals ; Chemistry ; Theoretical, Physical and Computational Chemistry
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Chemistry and Pharmacology , Computer Science
Notes: A program for computing all the integrals appearing in molecular calculation with Slater-type orbitals is reported. The program is mainly intended as a reference for testing and comparing other algorithms and techniques. An analysis of the performance of the program is presented, paying special attention to the computational cost and the accuracy of the results. Results are also compared with others obtained with Gaussian basis sets of similar quality.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1284-1293, 1998
Type of Medium: Electronic Resource
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• 6
Electronic Resource
New York, NY [u.a.] : Wiley-Blackwell
Journal of Computational Chemistry 10 (1989), S. 869-874
ISSN: 0192-8651
Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Chemistry and Pharmacology , Computer Science
Notes: In a previous article (J. Fernández Rico, R. López and G. Ramírez, J. Comp. Chem., 9, 790 (1988)) we have proposed the calculation of molecular integrals involving STOs by means of some recurrence relations which use two sets (h and H) of overlap integrals (basic matrices). In the present paper, we derive explicit expressions of these integrals employing the two-range expansion of the 0s-function. This approach yields equations for the elements of the two basic matrices in terms of two further matrices, k(x,y) and i(x,y), and some auxiliary functions. Relations between the elements of these matrices and the functions are thoroughly explored and numerical tests are included for illustrating the behavior of the method.
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• 7
Electronic Resource
New York, NY [u.a.] : Wiley-Blackwell
Journal of Computational Chemistry 9 (1988), S. 790-797
ISSN: 0192-8651
Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
Source: Wiley InterScience Backfile Collection 1832-2000
Topics: Chemistry and Pharmacology , Computer Science
Notes: We present a new algorithm for the calculation of two-center one-electron integrals with STOS based on two sets of recurrence relations. The first one enables us to calculate any of these integrals in terms of a few “basic integrals.” Furthermore, these basic integrals are written in terms of certain auxiliary functions which can be obtained through the second set of relations from only two starting values. We give also simple formulas for these starting quantities. Finally, the numerical stability, accuracy, and speed of the different steps of the algorithm are analyzed.