Computational Chemistry

(Steven Felgate) #1

4.3.3.1 Addition and Subtraction


Matrices of the same size (2&2 and 2&2, 3&1 and 3&1, etc.) can be added just
by adding corresponding elements:


21

74



þ

13

56



¼

2 þ 11 þ 3
7 þ 54 þ 6



¼

34

12 10



7

0

3

0

B

@

1

C


4

4

1

0

B

@

1

C


7 þ 4
0 þ 4
3 þ 1

0

B

@

1

C


11

4

4

0

B

@

1

C

A

Subtraction is similar:

21

74



"^13

56



¼^2 "^11 "^3

7 " 54 " 6



¼^1 "^2

2 " 2



4.3.3.2 Multiplication by a Scalar


A scalar is an ordinary number (in contrast to a vector or an operator), e.g. 1, 2,


pffi
2,
1.714,p, etc. To multiply a matrix by a scalar we just multiply every element by the
number:


2

21

74



¼

2 & 22 & 1

2 & 72 & 4



¼

42

14 8



4.3.3.3 Matrix Multiplication


We could define matrix multiplication to be analogous to addition: simply
multiplying corresponding elements. After all, in mathematics any rules are
permitted, as long as they do not lead to contradictions. However, as we shall
see in a moment, for matrices to be useful in dealing with simultaneous equations
we must adopt a slightly more complex multiplication rule. The easiest way to
understand matrix multiplication is to first define series multiplication. If series
a¼Sa¼a 1 a 2 a 3 ..., and seriesb¼Sb¼b 1 b 2 b 3 ...then we define the series
product as


SaSb¼a 1 b 1 þa 2 b 2 þa 3 b 3 þ:::

110 4 Introduction to Quantum Mechanics in Computational Chemistry

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