The Chemistry Maths Book, Second Edition

(Grace) #1

20.7 Gauss elimination for the solution of linear equations 581


Gaussian quadrature formulas are used in applications in which very high accuracy is


required; for example, in quantum chemistry.


20.6 Methods in linear algebra


The problems of linear algebra are those associated with systems of linear equations,


as described in Chapters 17, 18, and 19:


(a) Solution of sets of simultaneous linear equations, or of the equivalent matrix


equation Ax 1 = 1 bfor the unknown vector x, where A is a given matrix of


coefficients and bis a known vector.


(b) Calculation of the determinant of a square matrix A.


(c) Calculation of the inverse matrixA


− 1

of a square matrix A.


(d) Solution of the eigenvalue problemAx 1 = 1 λxfor a square matrix A.


There exists a vast and growing body of numerical methods for these problems driven


by, and driving, developments of computer technology. Many of these methods are


based on, or are related to, the elimination methodsdiscussed in the following


sections for problems of types (a), (b), and (c).


20.7 Gauss elimination for the solution of linear equations


The Gauss elimination method is the formalization of the elementary method of


solving systems of simultaneous linear equations. We consider the three equations


in three unknowns (see also Example 2.34).


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(1) x 1 + 12 y 1 + 13 z 1 = 126


(2) 2x 1 + 13 y 1 + 1 z 1 = 134 (20.42)


(3) 3x 1 + 12 y 1 + 1 z 1 = 139


The method proceeds in a sequence of steps.


Step 1. Elimination ofx


Equation (1) is called the pivot equationand the term in xis called the pivotof the


step. The elimination of xfrom all subsequent equations is achieved by subtraction


of appropriate multiples of (1). Thus, subtraction of 2 1 × 1 (1) from (2) and of 3 1 × 1 (1)


from (3) gives the new set of equations


(1) x 1 + 12 y 1 + 13 z 1 = 1 26


(2′) −y− 15 z 1 = 1 − 18 (20.43)


(3′) − 4 y− 18 z 1 = 1 − 39


8

These particular equations arise in a problem on measures of grain in Chapter 8 of the Jiuzhang suanshu, and


they are solved there by a method essentially identical to Gauss elimination. Gauss described his method in the


Theoria motus corporum celestium(Theory of motion of the heavenly bodies) of 1809.

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