The Chemistry Maths Book, Second Edition

(Grace) #1

20.5 Numerical integration 577


wheref


0

′,f


n

′,f


0

′′′, f


n

′′′, =are the odd-order derivatives off(x)evaluated at the


endpoints, and the numbers =are called Bernoulli


numbers. Whenf(x)is a polynomial of degree nthe expansion inh


2

terminates after


a finite number of terms because all derivatives after the nth are zero. The formula


(20.36) is then exact. In other cases, the expansion is not usually a convergent series


for any value of hbecause the Bernoulli numbers B


n

, after the first few, increase


rapidly in magnitude as nincreases. It is instead a special kind of expansion called an


asymptotic expansion, and it has the property that when truncated at any point the


error is less than the magnitude of the last included term.


Apart from its use for the analysis of error in numerical integration, the Euler–


MacLaurin formula has some more direct applications in the physical sciences. The


formula can be used for evaluating sums of the type over a set of integral


values of m. Thus, puttingh 1 = 11 and inserting the values of the Bernoulli numbers,


(20.36) can be rearranged as


(20.37)


EXAMPLE 20.12Evaluate


Forf(x) 1 = 112 (a 1 + 1 x)


2

,


and the function and all its derivaties tend to 0 asx 1 → 1 ∞. Then


to 6 significant figure. We note that a very large number of terms of the sum over m


would be required to obtain just the first term of the expansion.


0 Exercises 24, 25


=0 105166.


1


10


0 1 0 005 0 00016666 0 000000


2

0

()


....






=+ + −


=


m
m


3 33 0 000000002+−. 


=+ + − + −


11


2


1


6


1


30


1


42


23 5 7

a
aa a a




11


2


00


1


720


2

0

()


() () ()


am


fxdx f f


m

a

b





=+−′ +


=



Z


1


12


ff′′′′()−+()0


1


0


30240


v




Z


0

235

1 1 02 024



()axdxaf+=,() ,()′ =− af′′′ =− af,


v

(()0 720


7

=− a


110


2

0

()+


=


m


m






1


12 30240


()( ff′− ′ − f f′′′− ′′′ ) (+


nn 00

1


720


1


fff


n

vv

−−


0

) 


ffxdxff


m

m

n

a

b

n

=++


=








0

0

1


2


Z ()


f


m


BB B


2

1

6

4

1

30

6

1

42

=, =− , = ,

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