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A Concise
Introduction
to Geometric
Numerical
Integration
MONOGRAPHS AND RESEARCH NOTES IN MATHEMATICS
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This page intentionally left blank
MONOGRAPHS AND RESEARCH NOTES IN MATHEMATICS
A Concise
Introduction
to Geometric
Numerical
Integration
Sergio Blanes
Universitat Politècnica de València
Valencia, Spain
Fernando Casas
Universitat Jaume I
Castellón, Spain
MATLAB® is a trademark of The MathWorks, Inc. and is used with permission. The MathWorks does
not warrant the accuracy of the text or exercises in this book. This book’s use or discussion of MAT-
LAB® software or related products does not constitute endorsement or sponsorship by The MathWorks
of a particular pedagogical approach or particular use of the MATLAB® software.
CRC Press
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© 2016 by Taylor & Francis Group, LLC
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Contents
Preface xi
vii
viii Contents
3.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
3.2 Composition and splitting . . . . . . . . . . . . . . . . . . . 69
3.3 Order conditions of splitting and composition methods . . . 71
3.3.1 Negative coefficients . . . . . . . . . . . . . . . . . . . 75
3.3.2 Counting the number of order conditions . . . . . . . 76
3.4 Splitting methods for special systems . . . . . . . . . . . . . 77
3.4.1 Near-integrable systems . . . . . . . . . . . . . . . . . 78
3.4.2 Runge–Kutta–Nyström methods . . . . . . . . . . . . 79
3.4.3 Modified potentials . . . . . . . . . . . . . . . . . . . . 80
3.5 Processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82
3.6 Splitting methods for non-autonomous systems . . . . . . . . 85
3.7 A collection of low order splitting and composition methods 87
3.7.1 General (nonprocessed) methods . . . . . . . . . . . . 88
3.7.2 Processed methods . . . . . . . . . . . . . . . . . . . . 90
3.8 Illustrations . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
3.9 Exercises . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
Bibliography 197
Index 215
This page intentionally left blank
Preface
“A basic idea behind the design of numerical schemes is that they can pre-
serve the properties of the original problems as much as possible... Different
representations for the same physical law can lead to different computational
techniques in solving the same problem, which can produce different numerical
results...” (Kang Feng, cited in [99]).
xi
xii Preface
view, but also the numerical error accumulates more slowly. This, of course,
becomes very important in long-time computations.
Starting from the case of symplectic integration, the search for numerical
integration methods that preserve the geometric structure of the problem was
generalized to other types of differential equations possessing a special struc-
ture worth being preserved under discretization. Examples include volume-
preserving systems, differential equations defined in Lie groups and homoge-
neous manifolds, systems possessing symmetries or reversing symmetries, etc.
Although diverse, all these differential equations have one important common
feature, namely, that they all preserve some underlying geometric structure
that influences the qualitative nature of the phenomena they produce. The de-
sign and analysis of numerical integrators preserving this structure constitute
the realm of Geometric Numerical Integration. In short, in geometric inte-
gration one is not only concerned with the classical accuracy and stability of
the numerical algorithm, but the method must also incorporate into its very
formulation the geometric properties of the system. This gives the integrator
not only an improved qualitative behavior, but also allows for a significantly
more accurate long-time integration than with general-purpose methods. In
the analysis of the methods a number of techniques from different areas of
mathematics, pure and applied, come into play, including Lie groups and Lie
algebras, formal series of operators, differential and symplectic geometry, etc.
In addition to the construction of new numerical algorithms, an important
aspect of geometric integration is the explanation of the relationship between
preservation of the geometric properties of a numerical method and the ob-
served favorable error propagation in long-time integration.
Geometric numerical integration has been an active and interdisciplinary
research area since the 1990s, and is nowadays the subject of intensive de-
velopment. The book [229] played a substantial role in spreading the inter-
est of symplectic integration within the international community working in
the numerical analysis of ordinary differential equations. A more recent book
on numerical Hamiltonian dynamics is [160], whereas the most authoritative
monograph on geometric numerical integration at present is [121], with two
editions and more than 3000 citations in Google Scholar.
Although books [99, 121, 160, 229] constitute invaluable references in the
field of geometric numerical integration, it is the authors’ belief that there
is still a gap to be filled. On the one hand, books [99, 160, 229] are devoted
almost exclusively to symplectic integration and numerical Hamiltonian dy-
namics. On the other hand, the monograph [121] is without any doubt the
standard reference on the subject, but as such it might be too advanced for
researchers or postgraduate students with different backgrounds wishing to
initiate themselves in the field. The present book thus has a double goal. First,
it is intended as a (concise) introduction to the main themes, techniques and
applications of geometric integrators for researchers in mathematics, physics,
astronomy or chemistry already familiar with numerical tools for solving dif-
ferential equations. Second, it might constitute a bridge from the traditional
Preface xiii
Fernando Casas
Sergio Blanes
Castellón and Valencia
xiv Preface
Differential equations constitute one of the most important tools for mod-
eling the evolution in time of natural phenomena since Newton introduced
them in his treatise on differential calculus. One of the first references to
differential equations can be found in the following Newton’s epigram: Data
aequatione quotcunque fluentes quantitae insolvent fluxiones in venire et vice
versa, which, in V.I. Arnold’s free translation, can be stated as: It is useful to
solve differential equations [5].
Modern applications of differential equations encompass such diverse areas
as planetary motion, particle accelerators, fluid mechanics, population dynam-
ics, electrical networks and molecular dynamics. From a mathematical point
of view, the theory of differential equations comprises many different mathe-
matical fields, and the problems arising in that theory have made fundamen-
tal contributions to linear algebra, the theory of Lie groups and functional
analysis. Since their very introduction, different classical methods and tech-
niques were developed to find solutions: series expansions, quadratures and
elementary functions, principles of least actions, etc. by such luminaries as
Newton himself, Euler, members of the Bernoulli family, Lagrange, Hamilton
and others in the eighteenth and nineteenth centuries, whereas the theoreti-
cal analysis of properties of the solutions (existence, uniqueness, stability and
differentiability with respect to initial values and parameters) started with
Cauchy around 1820, and was virtually complete a century later.
In the meantime, at the end of the nineteenth century, Poincaré initiated
what is now called the qualitative theory of differential equations and dy-
namical systems. The emphasis was then shifted to describe the qualitative
behavior of the solution set of a given system of differential equations, in-
cluding invariant sets and properties of the corresponding flow. Still, in many
practical situations one aims to obtain not only qualitative information about
the nature of the flow but also accurate representations of the corresponding
solutions. It very often happens, however, that differential equations appear-
ing in applied mathematics and the natural sciences do not have solutions
which can be expressed in closed form, and thus one is compelled to seek
approximate solutions by employing numerical methods. In fact, many nu-
merical methods currently in use to solve differential equations possess a long
history that may also be traced back to Euler, Cauchy, Adams, Heun and
1
2 A Concise Introduction to Geometric Numerical Integration
Runge, among others, although those methods were seldom used due to the
limited computational resources available before the advent of digital elec-
tronic computers. It is worth remarking that the first system of differential
equations solved by the ENIAC (electronic numerical integrator and calcula-
tor) computer was integrated using Heun’s method [112]. The mathematical
framework to analyze numerical integrators was developed during the 1950s,
once numerical simulations in computers started to be perceived, rather than
an oddity, as a “third leg” of physical research, complementing theory and
experiment. As a result of these analyses, the new area of numerical analy-
sis of differential equations emerged, and highly tuned and thoroughly tested
software packages for general use were available by the 1960s and 1970s.
There are types of problems arising in many fields of science and applied
mathematics that possess an underlying geometric structure which influences
the qualitative character of their solutions, and so one aims naturally to con-
struct numerical approximations that preserve this geometry. However, many
numerical integrators included in standard software packages do not take into
account these distinctive features of the equations to be solved, and the ques-
tion is whether it is possible to design new schemes providing approximate
solutions that share one or several geometries properties with the exact solu-
tion. The motivation is not only to have a numerical method with an improved
qualitative behavior, but also provide more accurate long-time integration re-
sults than those obtained by general-purpose algorithms. This is precisely the
realm of Geometric Numerical Integration.
In this first chapter we take a glance at some of the issues involved in
geometric integration in contrast with the standard procedure in numerical
integration. We will focus mainly on the paradigmatic class of Hamiltonian
systems and more particularly on three examples: the simple harmonic oscil-
lator, the mathematical pendulum and the gravitational two-body problem.
This will help us introduce concepts and techniques that will be analyzed more
thoroughly in later chapters.
d2 y
m = mÿ = −k y, y ∈ R. (1.1)
dt2
What is geometric numerical integration? 3
Here and in the sequel we adopt Newton’s notation for representing the time
derivative. Alternatively, in terms of the position coordinate q = y and the
linear momentum p = mv = mq̇, equation (1.1) can be written as a first-order
system
dq p ∂H
q̇ ≡ = = (q, p)
dt m ∂p (1.2)
dp ∂H
ṗ ≡ = −kq = − (q, p),
dt ∂q
where the Hamiltonian
1 2 1 2
H(q, p) = p + kq
2m 2
represents the total energy of the system, which is an invariant or first in-
tegral of the motion: H(q(t), p(t)) = H(q(0), p(0)) ≡ E for all times. Here
1 2
T (p) = 2m p is the kinetic energy, whereas V (q) = 12 kq 2 represents the po-
tential energy. The simple harmonic oscillator constitutes then an example
of a Hamiltonian system and the pair (q, p) are called conjugate variables.
Although here q represents the configuration and p is a physical momentum,
there are other examples where this is not necessarily the case.
System (1.2) can be expressed in matrix form as
1
d q 0 q q
= m ≡ A . (1.3)
dt p −k 0 p p
ẋ = f (x), (1.4)
where x ∈ R2 describes the state of the system at a given time t and f (x) =
Ax = (p/m, −kq)T is a vector field defined at each point x. The flow of
the system, ϕt , maps R2 in R2 for each value of time t, in such a way that
ϕt (α) is the value x(t) of the solution of (1.4) with initial condition x(0) = α,
whereas for fixed x0 and varying t, ϕt (x0 ) provides the solution of the initial
value problem defined by (1.4) and x(0) = x0 . More specifically, by explicitly
solving the linear system (1.3), we get
1
q0 ϕt q(t) cos ωt ω sin ωt q0 q0
−→ = ≡ Mt ,
p0 p(t) −ω sin ωt cos ωt p0 p0
p (1.5)
where ω = k/m. Notice that det Mt = 1. In consequence, the flow ϕt is
an area-preserving transformation. Moreover, the system is time reversible,
ϕ−1
t = ϕ−t : inverting the direction of the initial velocity does not change
the trajectory, only the direction of motion along this trajectory. In this way
(q0 , −p0 ) = ϕt (q(t), −p(t)).
4 A Concise Introduction to Geometric Numerical Integration
Explicit Euler method. Without any doubt, the explicit Euler method is
the simplest of all numerical methods for the differential equation (1.4). With
a constant step size h, the approximation xn+1 to x(tn+1 = (n + 1)h) is
obtained explicitly from xn as
Starting with the initial value x(0) = x0 , the scheme computes the sequence
of approximations x1 , x2 , etc. to the solution using one evaluation of f per
step. Formula (1.6) induces a one-parameter family of maps ψh : xn 7−→ xn+1
called the numerical flow.
For the simple harmonic oscillator formulated in the (q, p) variables, equa-
tion (1.2), the numerical solution provided by the explicit Euler method reads
qn + h pmn h
qn+1 1 m
qn qn
= = = (I + hA) ,
pn+1 pn − hkqn −hk 1 pn pn
(1.7)
where I is the 2 × 2 identity matrix and A is given by (1.3).
qn + h pn+1 k h
qn+1 m 1 − h2 m m
qn
= = , (1.10)
pn+1 pn − hkqn −hk 1 pn
What is geometric numerical integration? 5
qn + h pmn h
qn+1 1 m qn
= = k , (1.11)
pn+1 pn − hkqn+1 −hk 1 − h2 m pn
called Symplectic Euler-TV method. Notice that the only difference with (1.7)
is that for the computation of qn+1 in (1.10) we use the already calculated
momentum pn+1 instead of pn , whereas in (1.11) the already evaluated coor-
dinate qn+1 is used (instead of qn ) to compute pn+1 .
All the schemes considered render first-order approximations to the exact
solution provided by the matrix Mh in (1.5), but there are important differ-
ences. Thus, whereas the maps (1.10) and (1.11) are area preserving, as the
exact flow (since the determinant of the corresponding matrix is one), this is
not the case with (1.7) and (1.9).
To further illustrate this point, let D0 be a certain domain in R2 with area
S(D0 ), and apply one step of the previous methods to any single point in D0 .
Then we will end up with another domain D1 = ψh (D0 ), whose area is given
by Z Z
∂(q1 , p1 )
S(D1 ) = dq1 dp1 = dq0 dp0 = ψh0 (x0 ) S(D0 ),
D1 D0 ∂(q ,
0 0 p )
How does this feature manifest itself in practice? Let us analyze the situation
with the following simple domain D0 .
Example 1.1. Given the harmonic oscillator (1.1) with k = m = 1, take initial
conditions on the sector centered at (q, p) = (3/2, 0) of radius r = 1/2 and
θ ∈ [−5π/6, 5π/6], so that D0 = B1/2,5π/6 (3/2, 0). Apply six steps of the
explicit and implicit Euler and both symplectic Euler methods with step size
h = π/6 and show the exact and numerical solutions at times t = 0, t = π/2
and t = π.
Solution. We take a set of initial conditions (q0 , p0 ) parametrized as
3 1 1
q0 = + cos θ, p0 = sin θ,
2 2 2
for a set of values of θ, say θ = − 5π 5π i
6 + 3 N , i = 0, 1, 2, . . . , N , and a set of
points connecting the first and last point with (3/2, 0). Compute the exact
and numerical solution for each (q0 , p0 ).
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