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13
Mariano Mateos
Pedro Alonso Editors
Computational Mathematics,
Numerical Analysis and
Applications
Lecture Notes of the XVII 'Jacques-Louis Lions'
Spanish-French School
Se MA
SEMA SIMAI Springer Series
Series Editors: Luca Formaggia • Pablo Pedregal (Editors-in-Chief)
Jean-Frédéric Gerbeau • Tere Martinez-Seara Alonso • Carlos Parés • Lorenzo Pareschi •
Andrea Tosin • Elena Vazquez • Jorge P. Zubelli • Paolo Zunino
Volume 13
More information about this series at http://www.springer.com/series/10532
Mariano Mateos • Pedro Alonso
Editors
Computational Mathematics,
Numerical Analysis
and Applications
Lecture Notes of the XVII ‘Jacques-Louis
Lions’ Spanish-French School
123
Editors
Mariano Mateos Pedro Alonso
Matemáticas Matemáticas
Universidad de Oviedo Universidad de Oviedo
Gijón Gijón
Asturias, Spain Asturias, Spain
v
vi Preface
We think that both the courses and the short papers evidence that numerical
simulation is no longer a field only applicable to physics or engineering and that, as
more applications appear, the need for faster and more reliable methods in numerical
linear algebra and computational techniques will become more pressing.
The first six papers in the second part correspond to the works presented at the
school by J. Calvo, M. Garzon, S. Busto, J.R. Rodríguez-Galván, N. Esteban, and H.
Al Rachid. We can say that these works fall into the classical definition of “applied
mathematics”, where some numerical method is developed and investigated to solve
some aspect of a physical model.
The work by J.A. Huidobro et al. investigates different models in Chemistry and
compares them with actual experimental data to develop a new simpler model to
solve the problem.
The eighth extended abstract, introduced at the school by M.L. Serrano, inves-
tigates several aspects of numerical linear algebra, in close connection with the
lecture notes of the course delivered by J.M. Peña and also related to the lecture
notes of the course delivered by L. Grigori. Solving large scale systems of linear
equations has become a necessity for the mathematical community. For instance,
in the numerical experiments shown at the end of the course by E. Casas and M.
Mateos, the nonlinear system (73)–(76) has more than one million unknowns and
to solve it not just one but a sequence of linear systems with a huge number of
variables must be solved.
The interesting paper by J. Martínez Carracedo and C. Martínez López shows
how computer-based techniques can be applied to prove abstract algebra results.
The last two works, which correspond to posters presented by J.C. Beltrán and M.
Loureiro-Ga, deal with applications of Mathematics to medical sciences. Here, we
find again the usual language of applied mathematics: least squares, PDEs, discrete
approximations. But the focus is on the applications of numerical simulation as
another tool to help medical doctors in research and clinical work.
Finally, we want to thank all the contributors (more than forty) who have co-
authored the articles contained in this volume, as well as the anonymous referees
who have revised the work.
We would also like to thank the following people and institutions for making
possible the edition of this volume:
• The Spanish Society for Applied Mathematics, SeMA, its outgoing president
Rafael Bru and its current president, Rosa Donat.
• The French Society for Industrial and Applied Mathematics, SMAI, and its
president Fatiha Alabau.
• Our funding sponsors:
– Gijón Convention Boureau.
– Accenture Digital.
– Department of Mathematics of the Universidad de Oviedo.
– Embassy of France in Madrid.
• The scientific committee, formed by the members of SeMA Inmaculada Higueras
(U. de Navarra), Carlos Vázquez (U. de A Coruña), Salim Meddahai (U. de
Oviedo) and the members of SMAI Emmanuel Trelat (U. Pierre et Marie Curie
P6 ), Cristophe Prud’homme (U. de Strasbourg) and Bruno Bouchard (U. Paris-
Dauphine).
• The other members of the local organizing committee, Rafael Gallego, María
Luisa Serrano, Jesús Suárez Pérez-del-Río and Virginia Selgas.
• The staff of the Fundación Universidad de Oviedo.
• The staff of the Hotel Tryp Rey Pelayo.
• The editorial board of the SeMA-SIMAI Springer Series and the staff of Springer.
vii
Contents
Part I Theory
Optimal Control of Partial Differential Equations . . . . . . .. . . . . . . . . . . . . . . . . . . . 3
Eduardo Casas and Mariano Mateos
Introduction to First-Principle Simulation of Molecular Systems . . . . . . . . . . 61
Eric Cancès
Accurate Computations and Applications of Some Classes
of Matrices . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 107
J.M. Peña
Introduction to Communication Avoiding Algorithms for Direct
Methods of Factorization in Linear Algebra .. . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 153
Laura Grigori
Part II Applications
Singular Traveling Waves and Non-linear Reaction-Diffusion
Equations . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 189
Juan Calvo
Numerical Simulation of Flows Involving Singularities .. . . . . . . . . . . . . . . . . . . . 195
Maria Garzon, James A. Sethian, and August Johansson
A Projection Hybrid Finite Volume-ADER/Finite Element Method
for Turbulent Navier-Stokes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 201
A. Bermúdez, S. Busto, J.L. Ferrín, L. Saavedra E.F. Toro,
and M.E. Vázquez-Cendón
Stable Discontinuous Galerkin Approximations for the Hydrostatic
Stokes Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 207
F. Guillén-González, M.V. Redondo-Neble, and J.R. Rodríguez-Galván
ix
x Contents
xi
xii Contributors
xv
Part I
Theory
Optimal Control of Partial Differential
Equations
1 Introduction
E. Casas ()
Departmento de Matemática Aplicada y Ciencias de la Computación, Universidad de Cantabria,
39005 Santander, Spain
e-mail: eduardo.casas@unican.es
M. Mateos
Departmento de Matemáticas, E.P.I. Gijón, Universidad de Oviedo, Campus de Gijón, 33203
Gijón, Spain
e-mail: mmateos@uniovi.es
3. A state equation that establishes the dependence between the control and the
state. In the next sections this state equation will be a partial differential equation,
y being the solution of the equation and u a function arising in the equation so
that any change in the control u produces a change in the solution y. However the
origin of control theory was connected with the control of systems governed by
ordinary differential equations and there was a huge activity in this field; see, for
instance, the classical books Pontriaguine et al. [41] or Lee and Markus [31].
4. A function to be minimized, called the objective function or the cost function,
depending on the state and the control . y; u/.
The aim is to determine an admissible control that provides a satisfactory
state and that minimizes the value of the functional J. It is called the optimal
control, and the associated state is the optimal state. The basic questions to study
are the existence of a solution and methods for its computation. However to
obtain the solution we must use some numerical methods, that leads to some
delicate mathematical questions in this numerical analysis. The first step to solve
numerically the problem requires the discretization of the control problem that is
made usually by finite elements. A natural question is how good the approximation
is. Of course we would like to have some error estimates of these approximations. In
order to derive the error estimates, some regularity of the optimal control is essential,
more precisely, some order of differentiability (at least in a weak sense) is necessary.
The regularity of the optimal control can be deduced from the first order optimality
conditions. Another key tool in the proof of error estimates is the use of second
order sufficient optimality conditions. Therefore, our analysis requires to derive the
first and second order conditions for optimality. This will be analyzed in this paper.
Once we have a discrete control problem, we have to use some numerical
algorithm of optimization to solve this problem. When the problem is not convex,
the optimization algorithms typically provides local minima, the question now is if
these local minima are significant for the original control problem.
The following steps must be performed when we study an optimal control
problem:
1. Existence of a solution.
2. First and second order optimality conditions.
3. Numerical approximation. Convergence analysis and error estimates.
4. Numerical resolution of the discrete control problem.
We will will consider these issues for a model problem. In this model problem
the state equation will be a semilinear elliptic partial differential equation. Though
the nonlinearity introduces some complications in the study, we have preferred
to consider it to show the role played by the second order optimality conditions.
Indeed, if the equation is linear and the cost functional is the typical quadratic
functional, then the use of the second order optimality conditions is hidden.
Optimal Control of PDE 5
There are not many books devoted to all the questions we are going to study
here. Firstly let us mention the book by professor Lions [33], which is an obliged
reference in the study of the theory of optimal control problems of partial differential
equations. In this text that has left an indelible track, the reader will be able to find
some of the methods used in the resolution of the two first questions above indicated.
More recent books are those by Li and Yong [32], Fattorini [23], Neittaanmaki et al.
[38], Hinze et al. [27] and Tröltzsch [48].
Let ˝ be an open and bounded subset of Rn , n 2 f2; 3g, being its boundary that
we will assume to be regular; C1;1 is enough for us in the whole paper. In ˝ we will
consider a linear operator A defined by
X
n
Ay D @xj aij .x/@xi y.x/ C a0 .x/y.x/;
i;jD1
@L
jL.x; y; u/j LM;1 .x/; j .x; y; u/j LM;Np .x/
@y
@L @L
j .x1 ; y; u/ .x2 ; y; u/j CM jx1 x2 j
@u @u
jL00. y;u/ .x; y1 ; u1 / L00. y;u/ .x; y2 ; u2 /jR22 CM .jy1 y2 j C ju1 u2 j/;
where LM;1 2 L1 .˝/, LM;Np 2 LpN .˝/, pN > n, CM > 0, L00. y;u/ is the Hessian
matrix of L with respect to . y; u/, and j jR22 is any matricial norm.
To prove sufficient second order optimality conditions and error estimates,
we will need the following additional assumption
(H2) There exists > 0 such that
@2 L
.x; y; u/ 8 .x; y; u/ 2 ˝ R2 :
@u2
Remark 1 A typical functional in control theory is the so-called tracking type
functional
Z
˚
J.u/ D jyu .x/ yd .x/j2 C Nu2 .x/ dx; (2)
˝
2
Rwhere2yd 2 L .˝/ denotes the ideal state of the system and N 0. The term
˝ Nu .x/dx is called the Tikhonov term. It can be considered as the control cost
term, and the control is said expensive if N is big, however the control is cheap
if N Ris small or zero. From a mathematical point of view, the presence of the
term ˝ Nu2 .x/dx, with N > 0, has a regularizing effect on the optimal control.
Hypothesis (H1) is fulfilled if yd 2 Lp .˝/. This condition plays an important role in
the study of the regularity of the optimal control. Hypothesis (H2) holds if N > 0.
Remark 2 Other choices for the set of feasible controls are possible, in particular
the case K D L2 .˝/ is frequent. The important issue is that K must be closed and
convex. Moreover, if K is not bounded, then some coercivity assumption on the
functional J is required to assure the existence of a solution.
Remark 3 In practice, .0/ D 0 is not a true restriction because it is enough to
change by .0/ and u by u .0/ to get a new problem satisfying the
Optimal Control of PDE 7
required assumptions. Nonlinear terms of the form f .x; y.x//, with f of class C2
with respect to the second variable and monotone non decreasing with respect to
the same variable, can be considered as an alternative to the term . y.x//. We lose
some generality in order to avoid technicalities and to get a simplified and more
clear presentation of our methods to study the control problem.
Given n2 < p < C1 and u 2 Lp .˝/, we can prove the existence of a unique
solution yu of (1) in W 2;p .˝/ \ H01 .˝/ as follows. First, we prove the existence of
a solution yu in H01 .˝/ \ L1 .˝/: we truncate to get a bounded function k , for
instance in the way
8
< .t/ if jtj k;
k .t/ D .Ck/ if t > Ck;
:
.k/ if t < k:
N regularity of
It is important to remark that the previous corollary implies C1 .˝/
2;p 1 N
yu . Indeed, it is enough to remind that W .˝/ C .˝/ for any p > n.
8 E. Casas and M. Mateos
3 Existence of a Solution
The goal of this section is to study the existence of a solution for problem (P), which
is done in the following theorem.
Theorem 6 Let us assume that L is a Carathéodory function satisfying the follow-
ing assumptions:
A1) For every .x; y/ 2 ˝ R, L.x; y; / W R ! R is a convex function.
A2) For any M > 0, there exists a function M 2 L1 .˝/ such that
X
nk X
nk
vk D l ul ; with l D 1 and l 0;
lDk lDk
such that vk ! uN strongly in Lp .˝/. Then, using the convexity of L with respect to
the third variable, the dominated convergence theorem and the assumption A1), it
follows
Z
J.Nu/ D lim L.x; yuN .x/; vk .x//dx
k!1 ˝
X
nk Z X
nk
lim sup l L.x; yuN .x/; ul .x//dx lim sup l J.ul /C
k!1 lDk ˝ k!1 lDk
Z X
nk
lim sup l jL.x; yul .x/; ul .x// L.x; yuN .x/; ul .x//j dx D
k!1 ˝ lDk
Z X
nk
inf .P/ C lim sup l jL.x; yul .x/; ul .x// L.x; yuN .x/; ul .x//j dx;
k!1 ˝ lDk
where we have used the convergence J.uk / ! inf .P/. To prove that the last term
converges to zero, it is enough to remark that, for any given point x, the function
L.x; ; / is uniformly continuous on bounded subsets of R2 , the sequences fyul .x/g
Optimal Control of PDE 9
and ful .x/g are uniformly bounded and yul .x/ ! yuN .x/ when l ! 1. Therefore
X
nk
lim l jL.x; yul .x/; ul .x// L.x; yuN .x/; ul .x//j D 0 a.e. x 2 ˝:
k!1
lDk
Using again the dominated convergence theorem, assumption A2) and the previous
convergence, we get
Z X
nk
lim sup l jL.x; yul .x/; ul .x// L.x; yuN .x/; ul .x//j dx D 0;
k!1 ˝ lDk
But it is obvious that J.u/ > 0 for any feasible control, which proves the non-
existence of an optimal control.
In [4] and [5], some compactness of the control set was used to prove the
existence of optimal controls.
To deal with control problems in the absence of convexity and compactness, (P)
is sometimes included in a more general problem (P), N in such a way that inf .P/ D
N N
inf(P), (P) having a solution. This leads to the relaxation theory; see Ekeland and
Temam [22], Pedregal [40], Roubiček [43], Warga [49], Young [50].
In this section, we are going to present some control problems whose existence of
solution can be proved by using the previous methods. First let us start with a very
well known problem, which is a particular case of (P).
Let us assume that is linear and L.x; y; u/ D .1=2/f. y yd .x//2 C Nu2 g, with
yd 2 L2 .˝/ and N 0 fixed, therefore
Z Z
1 N
J.u/ D . yu .x/ yd .x//2 dx C u2 .x/dx:
2 ˝ 2 ˝
Now (P) is a convex control problem. In fact the objective functional J W L2 .˝/ ! R
is well defined, continuous and strictly convex. Under these conditions, if K is a
convex and closed subset of L2 .˝/, we can prove the existence and uniqueness of
an optimal control under one of the two following assumptions:
1. K is a bounded subset of L2 .˝/.
2. N > 0.
For the proof it is enough to take a minimizing sequence as in Theorem 6, and
remark that the previous assumptions imply the boundedness of the sequence. Then
it is possible to take a subsequence fuk g1 2
kD1 K converging weakly in L .˝/ to u
N2
K. Finally the convexity and continuity of J implies the weak lower semicontinuity
of J, then
R
If N > 0, the term N2 ˝ u2 .x/dx is called Tychonoff regularization term. In this
case, it is usually possible to prove that the optimal control is more regular than
expected, e.g. it maybe a Lipschitz function, and both the analysis and the numerical
approximation of (P) are simpler than in the case N D 0.
X
n
@ Ay D aij .x/@xi y.x/ j .x/;
i;jD1
Under the same notation and conditions of the previous example, with y0 2 C.˝N T /,
we consider the following state constrained control problem
Minimize J.u/
.P/
u 2 K and G. yu / 2 C;
ˇ ˇ
ˇ @gj ˇ
ˇ
jgj .x; t; 0/j C ˇ .x; t; y/ˇˇ
j
M .x; t/ a:e: .x; t/ 2 ˝T ; 8jyj M:
@y
The first order optimality conditions are necessary conditions for local optimality.
In the case of convex problems, they become also sufficient for global optimality.
In absence of convexity, the sufficiency requires the use of second order optimality
conditions, which will be the goal of the next section. From the first order necessary
conditions we can deduce some properties of the optimal control as we will prove
later. Before proving the first order optimality conditions let us recall the meaning
of a local minimum.
Definition 14 We will say that uN is a local minimum of (P) in the Lp .˝/ sense, 1
p C1, if there exists a ball B" .Nu/ Lp .˝/ such that J.Nu/ J.u/ 8u 2 K\B" .Nu/.
The element uN will be said a strict local minimum if the inequality J.Nu/ < J.u/ holds
8u 2 K \ B" .Nu/ with uN ¤ u.
Since K is a bounded subset of L1 .˝/, if uN is a (strict) local minimum of (P)
in the Lp .˝/ sense, for some 1 p < C1, then uN is a (strict) local minimum of
(P) in the Lq .Q/ sense for every q 2 Œ1; C1: if q > p, this follows directly from
the fact that Lq .˝/ ,! Lp .˝/; if q < p we use the boundedness of K to get the
inequality ju.x/ uN .x/jp ju.x/ uN .x/jq jˇ ˛jpq for a.e. x 2 ˝ to deduce the
result. However, if uN is a local minimum in the L1 .˝/ sense, it is not necessarily a
local minimum in the Lp .˝/ sense for any p 2 Œ1; C1/. In the sequel, if nothing is
precised, when we say that uN is a local minimum of (P), it should be intended in the
Lp .˝/ sense for some p 2 Œ1; C1.
The key tool to get the first order optimality conditions is provided by the next
lemma.
Optimal Control of PDE 15
J 0 .Nu/ .u uN / 0 8u 2 K: (5)
The last inequality follows from the local optimality of uN and the fact that uN C.uNu/
2 K for every u 2 K and every 2 Œ0; 1 due to the convexity of K.
Conversely, if uN 2 K fulfills (5) and J is convex, then for every u 2 K
defined by
F. y; u/ D Ay C . y/ u:
@F
. y; u/ z D Az C 0 . y/z
@y
AG.u/ C .G.u// D u: t
u
For every u 2 L1 .˝/, we define its related adjoint state 'u 2 W 2;Np .˝/, as the
unique solution of the problem
8
< A ' C 0 . y /' D @L .x; y ; u/ in ˝
u u
@y (8)
:
' D 0 on ;
@2 L
.x; yu ; u/v1 v2 'u 00 . yu /zv1 zv2 dx (10)
@u2
Author: B. M. Croker
Language: English
LONDON
F. V. WHITE & CO. LTD.
17 BUCKINGHAM STREET, STRAND, W.C.
1911
CONTENTS
CHAP. PAGE
I. LADY KESTERS 1
II. BROTHER AND SISTER 12
III. THE LAST WORD GOES BEGGING 29
IV. LEILA’S IDEA 37
V. PLANS AND THREATS 45
VI. FIRST IMPRESSIONS 49
VII. MRS. HOGBEN AT HOME 58
VIII. OTTINGE-IN-THE-MARSH 72
IX. THE NEW CHAUFFEUR 77
X. AS HANDY MAN 86
XI. THE TRIAL TRIP 97
XII. THE DOGS’ HOTEL 107
XIII. THE DRUM AND ITS PATRONS 120
XIV. LIEUTENANT WYNYARD 132
XV. BY WATER 139
XVI. TWO PRISONERS 146
XVII. LADY KESTERS HAS MISGIVINGS 155
XVIII. THE REASON WHY 166
XIX. OWEN THE MATCHMAKER 174
XX. SUDDEN DEATH 184
XXI. BY THE SUNDIAL 200
XXII. AUREA’S REFLECTIONS 209
XXIII. AN HOUR OF LIBERTY 212
XXIV. ON YAMPTON HILL 217
XXV. LADY KESTERS AT THE DRUM 226
XXVI. THE OBSTACLE 234
XXVII. SCANDAL ABOUT MISS SUSAN 243
XXVIII. A NEW SITUATION 251
XXIX. TOTTIE TOYE 261
XXX. MASHAM—THE MOTORIST 267
XXXI. TAKING RISKS 274
XXXII. AN EXPLANATION 284
XXXIII. SITUATION THE FOURTH 289
XXXIV. SIR RICHARD AS CHAPERON 294
XXXV. REINSTATED 300
XXXVI. BY MOONLIGHT 306
A ROLLING STONE
A ROLLING STONE
CHAPTER I
LADY KESTERS
The clock pointed to a quarter past five. Lady Kesters took up the
silver caddy and was proceeding to ladle out tea, when the door
opened, a servant announced “Mr. Wynyard,” and a remarkably
good-looking young man entered the room.
Before he could speak, Lady Kesters turned to the butler, and said—
“Payne, if any one should call, I am not at home.”
“Very good, my lady,” he replied, and softly closed the door.
A maid, who happened to be on the landing, witnessed the recent
arrival and overheard the order, now winked at Payne with easy
impudence, and gave a significant sniff.
“I don’t know what you’re sniffing about,” he said peevishly. “I
suppose you will allow her ladyship to receive her own brother in
peace and comfort, seeing as he is just back from South America,
and she hasn’t laid eyes on him for near a year.”
“Oh, so that’s her brother, is it?” said the young woman; “and an
uncommonly fine young chap—better looking than her ladyship by
long chalks!”