Matrix computations, Excel

A good modem treatment of approximation, especially linear, is in [6], and reference may be made also to [3]. For a more elaborate treatment of matrix methods, see [4]. In [13] can be found an excellent collection of articles by various authors on a number of topics, including a good brief treatment of stability, and an introduction to functional analysis as it applies to computational practice. Perhaps the best treatment of the QD algorithm is by Henrici in [9]. 

An Excel spreadsheet formulation of this problem is shown in Figures E9.2c and E9.2d. The constraint coefficient matrix is in the range C10 F12 and G10 GI2 contains formulas that compute the values of the constraint functions. These formulas use... 

A numerical solution of the Schrodinger equation in Eq. [1] often starts with the discretization of the wave function. Discretization is necessary because it converts the differential equation to a matrix form, which can then be readily handled by a digital computer. This process is typically done using a set of basis functions in a chosen coordinate system. As discussed extensively in the literature,5,9-11 the proper choice of the coordinate system and the basis functions is vital in minimizing the size of the problem and in providing a physically relevant interpretation of the solution. However, this important topic is out of the scope of this review and we will only discuss some related issues in the context of recursive diagonalization. Interested readers are referred to other excellent reviews on this topic.5,9,10... 

As an integral component of Microsoft Office, the spreadsheet program Excel is installed on many personal computers. Thus, a widespread basic expertise can be assumed. Although initially designed for business calculations and graphics, Excel is also extremely useful for scientific purposes. Its matrix capabilities, as well as the optimisation add-in solver, are not widely known but can often be applied in order to quickly resolve quite complex multivariate problems. We have used Excel 2002 but any other version will do equally well. 

Initially, we develop Matlab code and Excel spreadsheets for relatively simple systems that have explicit analytical solutions. The main thrust of this chapter is the development of a toolbox of methods for modelling equilibrium and kinetic systems of any complexity. The computations are all iterative processes where, starting from initial guesses, the algorithms converge toward the correct solutions. Computations of this nature are beyond the limits of straightforward Excel calculations. Matlab, on the other hand, is ideally suited for these tasks, as most of them can be formulated as matrix operations. Many readers will be surprised at the simplicity and compactness of well-written Matlab functions that resolve equilibrium systems of any complexity. 

The spreadsheet in Figure 4-62 is heavily matrix based (see Chapter 2, for an introduction to basic matrix functions in Excel). It is the only way to keep the structure reasonably simple. The matrix C in cells A21 C31 is computed in the usual way, see equation (4.63) the parameters required to compute the concentration matrix are in cells Q4 S4, they include the initial concentration for species A and the two rate constants that are to be fitted. In cells E 16 018 the computation of the best absorptivity matrix A for any given concentration matrix C, is done as a matrix equation, as demonstrated in The Pseudo-Inverse in Excel (p.146). Similarly the matrix Ycaic in cells E21 031 is written as the matrix product CA. Even the calculation of the square sum of the residuals in cell R7 is written in a compact way, using the Excel function SUMXMY2, especially designed for this purpose. We refer to... 

In this section we will present some modelling developments for various forms of composites. The purpose is not to propose a calculation method - excellent computer software programs exist for that - but to show the broad strength range according to the composite structure, to underline the separate effects of fibres and matrix, and to examine the effects of some service conditions. These examples cannot be used for design calculations. 

Equation (15.23) displays the feature of locality that the blending functions should possess in order to be computationally advantageous that is, during the process of matrix inversion, one wishes the calculation to proceed quickly. As mentioned earlier, the use of linear approximation functions results in at most five terms on the left side of the equation analogous to (15.23), yielding a much crader approximation, but one more easily calculated. The current choice of Bezier functions, on the other hand, is rapidly convergent for methods such as relaxation, possesses excellent continuity properties (the solution is guaranteed to look and behave reasonably), and does not require substantial computation. 

The use of computed spectra to bolster structural assignments has seen heavy use in matrix isolation experiments. This is a slightly atypical example, insofar as the species involved actually require some careful attention to non-dynamical correlation, but represents an excellent example of how theory can aid experiment in the identification of short-lived reactive species. 

In Figure 19-5, we enter the wavelengths in column A just to keep track of information. We will not use these wavelengths for computation. Enter the products eh for pure X in column B and eh for pure Y in column C. The array in cells B5 C6 is the matrix K. The Excel function MINVERSE(B5 C6) gives the inverse matrix, K-1. The function MMULT(matrix 1, matrix 2) gives the product of two matrices (or a matrix and a vector). The concentration vector, C, is equal to K 1 A, which we get with the single statement... 

Also in response theory the summation over excited states is effectively replaced by solving a system of linear equations. Spin-orbit matrix elements are obtained from linear response functions, whereas quadratic response functions can most elegantly be utilized to compute spin-forbidden radiative transition probabilities. We refrain from going into details here, because an excellent review on this subject has been published by Agren et al.118 While these authors focus on response theory and its application in the framework of Cl and multiconfiguration self-consistent field (MCSCF) procedures, an analogous scheme using coupled-cluster electronic structure methods was presented lately by Christiansen et al.124... 

The relative simplicity of density functional theory (DFT) calculations involving H has made this area extremely well served by computational studies. Excellent reviews are available. " Oxidative addition of H2 can proceed with low or zero barrier for the most exothermic reactions. In contrast to Pt + H2 that gave a low barrier oxidative addition of this sort, the Pd + H2 system was shown to have a stable Pd(H2) in matrix in 1986. ... 

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