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An introduction to Quantum Graphs theory

Mario Arioli
STFC Rutherford Appleton Laboratory
Toulouse 9
th
December 2010
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Overview of talk

Motivations and Modelling

Graphs, metric graphs, and quantum graphs

Self-adjoint Hamiltonians and boundary conditions

Modelling again

Waves and eigenvalues problems

Numerical issues and domain decomposition

Open problems i.e.


2 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Overview of talk

Motivations and Modelling

Graphs, metric graphs, and quantum graphs

Self-adjoint Hamiltonians and boundary conditions

Modelling again

Waves and eigenvalues problems

Numerical issues and domain decomposition

Open problems i.e. The things I have not understood yet!!!


2 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Example: Naphthalene
3 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Example: Polystyrene
4 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Example: Graphene
5 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Example: spectral clustering
6 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Example: Human body
7 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (examples)
A fat graph (l
e
length of edge e)

Dicult to have a decent


triangulation of the fat domain!

Irregular solution (corners)

Given an Hamiltonian on the fat


graph, to what does it converge
when 0?
8 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (examples)
A fat graph (l
e
length of edge e)

Dicult to have a decent


triangulation of the fat domain!

Irregular solution (corners)

Given an Hamiltonian on the fat


graph, to what does it converge
when 0?
8 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (examples)
A fat graph (l
e
length of edge e)

Dicult to have a decent


triangulation of the fat domain!

Irregular solution (corners)

Given an Hamiltonian on the fat


graph, to what does it converge
when 0?
8 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (examples)
A fat graph (l
e
length of edge e)

Dicult to have a decent


triangulation of the fat domain!

Irregular solution (corners)

Given an Hamiltonian on the fat


graph, to what does it converge
when 0?
8 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (examples)
Graph (e edge and v vertex)

Dicult to have a decent


triangulation of the fat domain!

Irregular solution (corners)

Given an Hamiltonian on the fat


graph, to what does it converge
when 0?
8 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Combinatorial and metric Graphs

A Combinatorial Graph is dened by a set 1 = v


j
of
vertices and a set c = e
k
of edges connecting the vertices
that can be nite or countably innite. Each edge e can be
identied by the couple of vertices that it connects
(e = (v
j
1
, v
j
2
)).

A graph is a Metric Graph if at each edge e is assigned a


length l
e
(0, ) and a measure (normally the Lebesgue
one). Each edge can be assimilated to a nite or innite
segment of the real line (0, l
e
) R, with the natural
coordinate s
e
.
9 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Combinatorial and metric Graphs

A Combinatorial Graph is dened by a set 1 = v


j
of
vertices and a set c = e
k
of edges connecting the vertices
that can be nite or countably innite. Each edge e can be
identied by the couple of vertices that it connects
(e = (v
j
1
, v
j
2
)). NO GEOMETRY

A graph is a Metric Graph if at each edge e is assigned a


length l
e
(0, ) and a measure (normally the Lebesgue
one). Each edge can be assimilated to a nite or innite
segment of the real line (0, l
e
) R, with the natural
coordinate s
e
.
9 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Combinatorial and metric Graphs

A Combinatorial Graph is dened by a set 1 = v


j
of
vertices and a set c = e
k
of edges connecting the vertices
that can be nite or countably innite. Each edge e can be
identied by the couple of vertices that it connects
(e = (v
j
1
, v
j
2
)).

A graph is a Metric Graph if at each edge e is assigned a


length l
e
(0, ) and a measure (normally the Lebesgue
one). Each edge can be assimilated to a nite or innite
segment of the real line (0, l
e
) R, with the natural
coordinate s
e
.
9 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Remarks

We can remove vertices of degree 2 after we fuse the 2 edges


into one

The graph is a topological manifold (or a 1D simplicial


complex) having singularities at the vertices, i.e. it is NOT a
dierentiable manifold.

is provided with a global metric and the distance between


two points (not necessarily vertices) is the length of the
shortest path between them. Thus, the points on are the
vertices and all the points on the edges. The Lebesgues
measure is well dened on all of for nite graphs.

is NOT necessarily embedded in a Euclidean space (R


n
)
10 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Remarks

We can remove vertices of degree 2 after we fuse the 2 edges


into one

The graph is a topological manifold (or a 1D simplicial


complex) having singularities at the vertices, i.e. it is NOT a
dierentiable manifold.

is provided with a global metric and the distance between


two points (not necessarily vertices) is the length of the
shortest path between them. Thus, the points on are the
vertices and all the points on the edges. The Lebesgues
measure is well dened on all of for nite graphs.

is NOT necessarily embedded in a Euclidean space (R


n
)
10 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Remarks

We can remove vertices of degree 2 after we fuse the 2 edges


into one

The graph is a topological manifold (or a 1D simplicial


complex) having singularities at the vertices, i.e. it is NOT a
dierentiable manifold.

is provided with a global metric and the distance between


two points (not necessarily vertices) is the length of the
shortest path between them. Thus, the points on are the
vertices and all the points on the edges. The Lebesgues
measure is well dened on all of for nite graphs.

is NOT necessarily embedded in a Euclidean space (R


n
)
10 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Remarks

We can remove vertices of degree 2 after we fuse the 2 edges


into one

The graph is a topological manifold (or a 1D simplicial


complex) having singularities at the vertices, i.e. it is NOT a
dierentiable manifold.

is provided with a global metric and the distance between


two points (not necessarily vertices) is the length of the
shortest path between them. Thus, the points on are the
vertices and all the points on the edges. The Lebesgues
measure is well dened on all of for nite graphs.

is NOT necessarily embedded in a Euclidean space (R


n
)
10 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conditions on innite graphs
Condition A An edge of innite length has only one vertex. It is a
ray starting from a vertex.
Condition B For any positive number r and any vertex v there is
only a nite number of vertices w at a distance less
than r from v.
11 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conditions on innite graphs
Condition A An edge of innite length has only one vertex. It is a
ray starting from a vertex.
Condition B For any positive number r and any vertex v there is
only a nite number of vertices w at a distance less
than r from v.
11 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Hilbert spaces
Denition-L
2
():
L
2
() =

eE
L
2
(e)
f (s) L
2
() i [[f [[
2
L
2
()
=

eE
[[f [[
2
L
2
(e)
<
Denition-H
1
() (Sobolev space) :
H
1
() =
_

eE
H
1
(e)
_
C
0
()
f (s) H
1
() i [[f [[
2
H
1
()
=

eE
[[f [[
2
H
1
(e)
<
C
0
() space of continuous functions on .
12 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Quantum Graphs
Let 1 an operator (Hamiltonian) dened on H
1
().
A Quantum Graph is a metric graph where an
Hamiltonian 1 and boundary conditions that assure 1
is self-adjoint are dened.
13 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Hamiltonian
Operators (s denotes the coordinate on an edge)
Second derivative f
d
2
f
ds
2
Schrodinger f
d
2
f
ds
2
+ V(s)f
Magnetic Schrodinger f
_
1
i
d
ds
A(s)
_
2
f + V(s)f
Others: pseudo-dierential, higher order derivative, etc...
A natural condition is to assume that f (e) H
2
(e), e c.
14 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Hamiltonian
Operators (s denotes the coordinate on an edge)
Second derivative f
d
2
f
ds
2
Schrodinger f
d
2
f
ds
2
+ V(s)f
Magnetic Schrodinger f
_
1
i
d
ds
A(s)
_
2
f + V(s)f
Others: pseudo-dierential, higher order derivative, etc...
A natural condition is to assume that f (e) H
2
(e), e c.
14 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Hamiltonian
Operators (s denotes the coordinate on an edge)
Second derivative f
d
2
f
ds
2
Schrodinger f
d
2
f
ds
2
+ V(s)f
Magnetic Schrodinger f
_
1
i
d
ds
A(s)
_
2
f + V(s)f
Others: pseudo-dierential, higher order derivative, etc...
A natural condition is to assume that f (e) H
2
(e), e c.
14 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Hamiltonian
Operators (s denotes the coordinate on an edge)
Second derivative f
d
2
f
ds
2
Schrodinger f
d
2
f
ds
2
+ V(s)f
Magnetic Schrodinger f
_
1
i
d
ds
A(s)
_
2
f + V(s)f
Others: pseudo-dierential, higher order derivative, etc...
A natural condition is to assume that f (e) H
2
(e), e c.
14 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Hamiltonian
Operators (s denotes the coordinate on an edge)
Second derivative We will focus on f
d
2
f
ds
2
Schrodinger f
d
2
f
ds
2
+ V(s)f
Magnetic Schrodinger f
_
1
i
d
ds
A(s)
_
2
f + V(s)f
Others: pseudo-dierential, higher order derivative, etc...
A natural condition is to assume that f (e) H
2
(e), e c.
14 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Boundary conditions
We are interested in local conditions at the vertices. Let d be the
degree of vertex v. For functions f
j
H
2
(e
v
) on the edges
connected at v, we expect boundary conditions involving the
values of the functions and their directional derivative taken in the
outgoing directions at the vertex v:
A
v
F + B
v
F

= 0
where A R
dd
and B R
dd
, F = (f
1
(v), . . . , f
d
(v) and
F

= (f

1
(v), . . . , f

d
(v).
15 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Boundary conditions
We are interested in local conditions at the vertices. Let d be the
degree of vertex v. For functions f
j
H
2
(e
v
) on the edges
connected at v, we expect boundary conditions involving the
values of the functions and their directional derivative taken in the
outgoing directions at the vertex v:
A
v
F + B
v
F

= 0
where A R
dd
and B R
dd
, F = (f
1
(v), . . . , f
d
(v) and
F

= (f

1
(v), . . . , f

d
(v).
The rank of the matrices [A
v
, B
v
] R
d2d
must be equal to d.
15 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Finite graphs
Theorem
Let be a metric graph with nitely many edges. Consider the
operator 1 acting as
d
2
ds
2
on each edge e c, with the domain
consisting of the functions f H
2
(e) on e and satisfying the
conditions
A
v
F + B
v
F

= 0
at each vertex v 1.
Let
_
A
v
R
d
v
d
v
, B
v
R
d
v
d
v
[v 1
_
a collection of matrices
such that Rank(A
v
, B
v
) = d
v
for all v.
1 is self-adjoint i v 1, A
v
B
T
v
= B
v
A
T
v
(Kostrykin Schrader, 1999) (Kuchment, 2004)
16 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (1)
We drop the subscript v for a moment
B = WV
T
= (W
1
, W
2
)
_

1
0
0 0
__
V
T
1
V
T
2
_
(SVD)
17 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (1)
B = WV
T
= (W
1
, W
2
)
_

1
0
0 0
__
V
T
1
V
T
2
_
(SVD)
A = WRV
T
R =
_
R
11
R
12
R
21
R
22
_
17 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (1)
B = WV
T
= (W
1
, W
2
)
_

1
0
0 0
__
V
T
1
V
T
2
_
(SVD)
A = WRV
T
R =
_
R
11
R
12
R
21
R
22
_
BA
T
= AB
T
= R
21
= 0
17 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (1)
B = WV
T
= (W
1
, W
2
)
_

1
0
0 0
__
V
T
1
V
T
2
_
(SVD)
A = WRV
T
R =
_
R
11
R
12
R
21
R
22
_
BA
T
= AB
T
= R
21
= 0
W
T
(A, B)
_
V 0
0 V
_
=
_
R
11
R
12

1
0
0 R
22
0 0
_
17 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (2)
W
T
(A, B)
_
V
T
F
V
T
F

_
= 0
_
R
11
R
12

1
0
0 R
22
0 0
_
_
_
_
_
V
T
1
F
V
T
2
F
V
T
1
F

V
T
2
F

_
_
_
_
= 0
18 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (2)
W
T
(A, B)
_
V
T
F
V
T
F

_
= 0
_
R
11
R
12

1
0
0 R
22
0 0
_
_
_
_
_
V
T
1
F
V
T
2
F
V
T
1
F

V
T
2
F

_
_
_
_
= 0
Rank
_
(A, B)
_
= d = R
22
invertible = V
T
2
F = 0 = F span(V
1
)
18 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (2)
W
T
(A, B)
_
V
T
F
V
T
F

_
= 0
_
R
11
R
12

1
0
0 R
22
0 0
_
_
_
_
_
V
T
1
F
V
T
2
F
V
T
1
F

V
T
2
F

_
_
_
_
= 0
Rank
_
(A, B)
_
= d = R
22
invertible = V
T
2
F = 0 = F span(V
1
)
= R
11
V
T
1
F +
1
V
T
1
F

= 0 = V
T
1
F

=
1
1
R
11
V
T
1
F
= F

= V
1

1
1
R
11
V
T
1
F

= LF
_
min norm solution
_
_
(AB
T
= BA
T
_
= L = L
T
18 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
A linear algebra bit (3)
Let P
v
= I V
1
V
T
1
and Q
v
= I P
v
be the orthogonal projectors
relative to node v then
A
v
F + B
v
F

= 0
_
P
v
F = 0
Q
v
F

+ L
v
F = 0
()
All self-adjoint realizations of 1 (the negative second derivative)
on with the vertex boundary conditions satisfy the following:
v 1 P
v
and Q
v
= I
d
v
P
v
(orthogonal projections) and
v 1 L
v
in Q
v
C
d
v
.
All f T(1)

H
2
(e) are described by (*)
at each nite vertex.
19 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Quadratic form
The Quadratic form h of 1 is
h[f , f ] =

eE
_
e

df
ds

2
ds

vV

eE
(L
v
)
jk
f
j
(v)f
k
(v)
=

eE
_
e

df
ds

2
ds

vV
L
v
F, F,
where , is the standard Hermitian inner product in C
d
v
. The
domain of h consists of all f

eE
H
1
(e) such that P
v
F = 0.
20 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
-type conditions
_
_
_
f (s) is continuous on
v

eE
v
df
ds
e
(v) =
v
f (v)
c
v
is the subset of the edges having v as a boundary point.

v
are real xed numbers
We describe the case for a node v of degree 3 (generalization is
easy)
21 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
A
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
B
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
22 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
A
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
B
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
A
v
B
T
v
=
_
_
0 0 0
0 0 0
0 0
v
_
_
The self-adjoint condition is satised i R
22 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
A
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
B
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
A
v
B
T
v
=
_
_
0 0 0
0 0 0
0 0
v
_
_
The self-adjoint condition is satised i R
L
v
=

v
d
v
_
_
1 1 1
1 1 1
1 1 1
_
_
22 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
The Hamiltonian of the problem has the following h
h[f , f ] =

eE
_
e

df
ds

2
ds

vV
L
v
F, F
=

eE
_
e

df
ds

2
ds +

vV

v
[f (v)[
2
.
23 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
The Hamiltonian of the problem has the following h
h[f , f ] =

eE
_
e

df
ds

2
ds

vV
L
v
F, F
=

eE
_
e

df
ds

2
ds +

vV

v
[f (v)[
2
.
The case
v
0 corresponds to the Neumann-Kirchho
conditions
23 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
The Hamiltonian of the problem has the following h
h[f , f ] =

eE
_
e

df
ds

2
ds

vV
L
v
F, F
=

eE
_
e

df
ds

2
ds +

vV

v
[f (v)[
2
.
The case
v
0 corresponds to the Neumann-Kirchho
conditions
_
_
_
f (s) is continuous on
v

eE
v
df
ds
e
(v) = 0
h[f , f ] =

eE
_
e

df
ds

2
ds.
23 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.

-type conditions
_

_
v
The value of the derivative
df
e
ds
e
(s) is the same e c
v

eE
v
f
e
(v) =
df
ds
e
(v)
c
v
is the subset of the edges having v as a boundary point.

v
are real xed numbers
We describe the case for a node v of degree 3 (generalization is
easy)
24 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
B
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
A
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
25 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
B
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
A
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
A
v
B
T
v
=
_
_
0 0 0
0 0 0
0 0
v
_
_
The self-adjoint condition is satised i R
25 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
B
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
A
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
A
v
B
T
v
=
_
_
0 0 0
0 0 0
0 0
v
_
_
The self-adjoint condition is satised i R
If
v
= 0 for some v then L
v
= 0.
L
v
= 0 v = h[f , f ] =

eE
_
e

df
ds

2
ds.
25 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
B
v
=
_
_
1 1 0
0 1 1

v
0 0
_
_
A
v
=
_
_
0 0 0
0 0 0
1 1 1
_
_
A
v
B
T
v
=
_
_
0 0 0
0 0 0
0 0
v
_
_
The self-adjoint condition is satised i R
If
v
,= 0 then B
v
is invertible and P
v
= 0 and Q
v
= I .
(L
v
)
i ,j
=
1
d
v
i , j
25 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
The Hamiltonian of the problem has the following h
h[f , f ] =

eE
_
e

df
ds

2
ds +

{vV|
v
=0}
1

eE
v
f (v)

2
.
The domain consists of all f (s)

e
H
1
(e) that have at each
vertex where
v
= 0 the sum of the vertex values along all the
incident edges is equal to 0.
26 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
Dirichlet and Neumann conditions.
Dirichlet vertex conditions require that at each vertex the
boundary conditions impose f (v) = 0
The operator is decoupled in the sum of the negative second
derivative and
h[f , f ] =

eE
_
e

df
ds

2
ds
f H
1
().
The spectrum (1)
(1) =
_
n
2

2
l
2
2
[e (E), n Z 0
_
27 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Examples of b.c.
Dirichlet and Neumann conditions.
Under Neumann vertex conditions no restriction on the value of
the function at vertices are required. The derivative at the vertices
are instead required to be zero. The operator is decoupled in the
sum of the negative second derivative and
h[f , f ] =

eE
_
e

df
ds

2
ds
f H
1
(), as for the Dirichlet case, but on a larger domain
27 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Symmetric vertex conditions: a classication
We want to classify the cases for which the conditions
_
PF = 0
QF

+ LF = 0
()
are invariant under the action of the symmetric group of the
coordinate permutations. ( again we drop the subscript v)
28 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Symmetric vertex conditions: a classication
We want to classify the cases for which the conditions
_
PF = 0
QF

+ LF = 0
()
are invariant under the action of the symmetric group of the
coordinate permutations. ( again we drop the subscript v) The
invariant space of the permutation group is the one dimensional
space generated by the vector of entries equal to one

=
1

d
(1, , 1)
T
C
d
.
Then (*) are invariant under the action of this group i P, Q, and
L are. We have 4 possible cases.
28 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Symmetric vertex conditions: a classication
1. P = 0, Q = I , L =

T
+I

= 0

-conditions

= = 0 Neumann-conditions
2. P = I , Q = 0 (L irrelevant) Dirichlet-conditions
3. P = I

T
, Q =

T
, L = Q -conditions
4. P =

T
, Q = I

T
, L = P ????
29 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Symmetric vertex conditions: a classication
1. P = 0, Q = I , L =

T
+I

= 0

-conditions

= = 0 Neumann-conditions
2. P = I , Q = 0 (L irrelevant) Dirichlet-conditions
3. P = I

T
, Q =

T
, L = Q -conditions
4. P =

T
, Q = I

T
, L = P ????
29 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Symmetric vertex conditions: a classication
1. P = 0, Q = I , L =

T
+I

= 0

-conditions

= = 0 Neumann-conditions
2. P = I , Q = 0 (L irrelevant) Dirichlet-conditions
3. P = I

T
, Q =

T
, L = Q -conditions
4. P =

T
, Q = I

T
, L = P ????
29 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Symmetric vertex conditions: a classication
1. P = 0, Q = I , L =

T
+I

= 0

-conditions

= = 0 Neumann-conditions
2. P = I , Q = 0 (L irrelevant) Dirichlet-conditions
3. P = I

T
, Q =

T
, L = Q -conditions
4. P =

T
, Q = I

T
, L = P ????
29 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Are these all the possible cases?
30 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Are these all the possible cases?
NO!!
30 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (Neumann Schr odinger example)

d
fat graph (l
e
length of edge e)
Let
d
denote the fat graph and
= d p(s) where p(s) > 0 is a
function of the arc length that can
be discontinuous at the vertices.
Each vertex neighbouring is
contained in a ball of radius d and
star-shaped with respect to a smaller
ball of diameter d.
31 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (Neumann Schr odinger example)
On
d
we dene the Schrodinger operator
H
d
(A, q) =
_
1
i
A(s)
_
2
+ q(s)
with Neumann conditions on
d
(q scalar electric and A vector
magnetic potentials
32 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (Neumann Schr odinger example)
On
d
we dene the Schrodinger operator
H
d
(A, q) =
_
1
i
A(s)
_
2
+ q(s)
with Neumann conditions on
d
(q scalar electric and A vector
magnetic potentials
H(A, q)f (s
e
) =
1
p
_
d
ds
e
iA
t
e
(s)
_
p
_
d
ds
e
iA
t
e
(s)
_
f + q
e
(s)f
where A
t
e
is the tangential component of A and q
e
is the
restriction of q to the graph.
32 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (Neumann Schr odinger example)
Boundary conditions at the vertices

f is continuous through each vertex

{k|ve
k
}
p
k
_
df
k
ds
k
iA
t
k
f
k
_
(v) = 0
p
k
function that gives the width of the tube around e
k
. The values
of p
k
(v) at the same vertex can be dierent for dierent e
k
33 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Modelling (Neumann Schr odinger example)
Boundary conditions at the vertices

f is continuous through each vertex

{k|ve
k
}
p
k
_
df
k
ds
k
iA
t
k
f
k
_
(v) = 0
p
k
function that gives the width of the tube around e
k
. The values
of p
k
(v) at the same vertex can be dierent for dierent e
k
Theorem For n = 1, 2, . . .
lim
0

n
(H
d
(A, q)) =
n
(H(A, q)) ,
where
n
is the n-th eigenvalue counted in increasing order
(accounting multiplicity)
33 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Summary

We have dened the analytical structure of a Quantum Graph

the metric properties

the operators

the boundary conditions

We will focus in the last part on nite graphs and we will give
some hints on:

Solution of dierential equations

Eigenvalues problems
34 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Summary

We have dened the analytical structure of a Quantum Graph

the metric properties

the operators

the boundary conditions

We will focus in the last part on nite graphs and we will give
some hints on:

Solution of dierential equations

Eigenvalues problems
34 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Summary

We have dened the analytical structure of a Quantum Graph

the metric properties

the operators

the boundary conditions

We will focus in the last part on nite graphs and we will give
some hints on:

Solution of dierential equations

Eigenvalues problems
34 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Summary

We have dened the analytical structure of a Quantum Graph

the metric properties

the operators

the boundary conditions

We will focus in the last part on nite graphs and we will give
some hints on:

Solution of dierential equations

Eigenvalues problems
34 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Summary

We have dened the analytical structure of a Quantum Graph

the metric properties

the operators

the boundary conditions

We will focus in the last part on nite graphs and we will give
some hints on:

Solution of dierential equations

Eigenvalues problems
We assume that at the vertices of degree d = 1 we have Dirichlet
conditions.
34 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Summary

We have dened the analytical structure of a Quantum Graph

the metric properties

the operators

the boundary conditions

We will focus in the last part on nite graphs and we will give
some hints on:

Solution of dierential equations

Eigenvalues problems
We assume that at the vertices of degree d = 1 we have Dirichlet
conditions. Only Neumann-Kirchho conditions for sake of
simplicity
34 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Dierential equations
Given a function g(s) L
2
() , we want to compute the solution
of the problem
min
u
h[u, u] g, u
with u(s) H
1
().

On each edge e c we solve the local problem and we denote


by u
e
(s
e
) the solution.

Using the Neumann-Kirchho conditions and the values of the


derivative at the vertices, we form and solve an algebraic
system on the vertices.
35 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Dierential equations
Given a function g(s) L
2
() , we want to compute the solution
of the problem
min
u
h[u, u] g, u
with u(s) H
1
().

On each edge e c we solve the local problem and we denote


by u
e
(s
e
) the solution.

Using the Neumann-Kirchho conditions and the values of the


derivative at the vertices, we form and solve an algebraic
system on the vertices.
35 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Dierential equations
Given a function g(s) L
2
() , we want to compute the solution
of the problem
min
u
h[u, u] g, u
with u(s) H
1
().

On each edge e c we solve the local problem and we denote


by u
e
(s
e
) the solution.

Using the Neumann-Kirchho conditions and the values of the


derivative at the vertices, we form and solve an algebraic
system on the vertices.
35 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Dierential equations
Given a function g(s) L
2
() , we want to compute the solution
of the problem
min
u
h[u, u] g, u
with u(s) H
1
().

On each edge e c we solve the local problem and we denote


by u
e
(s
e
) the solution.

Using the Neumann-Kirchho conditions and the values of the


derivative at the vertices, we form and solve an algebraic
system on the vertices.
We have described an abstract Domain Decomposition approach.
35 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Finite dimensional problem
Let assume of having a nite-element approximation. We subdivide
each edge forming a chain made of node of degree 2 and we build
the usual hat functions extending them to the vertices.
36 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Finite dimensional problem
Let assume of having a nite-element approximation. We subdivide
each edge forming a chain made of node of degree 2 and we build
the usual hat functions extending them to the vertices.
36 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
The matrix
Reordering the nodes such that the internal nodes in a edge are
consecutive and the vertices are at the end we have a matrix
M =
_
M
11
M
12
M
T
12
M
22
_
where M
11
is block diagonal M
22
is diagonal and M
12
holds the
links between the edges.
37 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Example
Graph (e edge and v vertex)
_

_
M
1
c
1
M
2
c
2
M
3
c
3
M
4
c
4
c
T
1
c
T
2
c
T
3
c
T
4
b
_

_
38 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Eigenvalue Problem
The analysis of the spectrum of the self-adjoint operators is more
subtle. Innite quantum graphs can have Hamiltonian with
continuous part of the spectrum. However, for nite quantum
graphs we can have a better situation:
39 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Eigenvalue Problem
The analysis of the spectrum of the self-adjoint operators is more
subtle. Innite quantum graphs can have Hamiltonian with
continuous part of the spectrum. However, for nite quantum
graphs we can have a better situation:
Theorem
Let a nite quantum graph with nite edges equipped with an
Hamiltonian given by negative second derivative along the edges
and vertex conditions
()
_
P
v
F = 0
Q
v
F

+ L
v
F = 0
Then the spectrum (1) is discrete.
39 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
1f = f f L
2
()
Let e be an edge identied by the two vertices v and w of length
l
e
. If ,= n
2

2
l
2
e
with n Z 0 then
f
e
=
1
sin

l
e
_
f
e
(v) sin

(l
e
s) + f
e
(w) sin

s
_
40 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
1f = f f L
2
()
Let e be an edge identied by the two vertices v and w of length
l
e
. If ,= n
2

2
l
2
e
with n Z 0 then
f
e
=
1
sin

l
e
_
f
e
(v) sin

(l
e
s) + f
e
(w) sin

s
_
Substituting
f

e
(v) =
l
e

sin

_
f
e
(w) f
e
(v) cos l
e

_
in (*) and eliminating the derivatives we compute a system of
algebraic relations
40 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
1f = f f L
2
()
Let e be an edge identied by the two vertices v and w of length
l
e
. If ,= n
2

2
l
2
e
with n Z 0 then
f
e
=
1
sin

l
e
_
f
e
(v) sin

(l
e
s) + f
e
(w) sin

s
_
Substituting
f

e
(v) =
l
e

sin

_
f
e
(w) f
e
(v) cos l
e

_
in (*) and eliminating the derivatives we compute a system of
algebraic relations
T()F = 0
40 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
Theorem
,= n
2

2
l
2
e
with n Z 0 belongs to the spectrum of 1 i
zero belongs to the spectrum of T()
41 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
Theorem
,= n
2

2
l
2
e
with n Z 0 belongs to the spectrum of 1 i
zero belongs to the spectrum of T()
This results connects quantum graph theory to combinatorial
graph theory
41 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
Theorem
,= n
2

2
l
2
e
with n Z 0 belongs to the spectrum of 1 i
zero belongs to the spectrum of T()
What about = n
2

2
l
2
e
?
41 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
An interesting connection
Theorem
,= n
2

2
l
2
e
with n Z 0 belongs to the spectrum of 1 i
zero belongs to the spectrum of T()
What about = n
2

2
l
2
e
?
If we have only Dirichlet conditions they are the only eigenvalues,
otherwise ??????
41 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conclusion

Quantum graphs are independent from the embedding space


and his make them a good candidate to model complex
phenomena depending on many variables.

The process of model reduction can be tricky

not always self-adjoint operators

continuous spectrum issues

ray edges ....

Non linear operators: p-Laplacian,..

Integro-dierential operators (fractional derivatives and


visco-elasticity, ....)

Interesting numerical linear algebra and potential high


parallelism

Strong interaction between dierent expertises ...


42 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conclusion

Quantum graphs are independent from the embedding space


and his make them a good candidate to model complex
phenomena depending on many variables.

The process of model reduction can be tricky

not always self-adjoint operators

continuous spectrum issues

ray edges ....

Non linear operators: p-Laplacian,..

Integro-dierential operators (fractional derivatives and


visco-elasticity, ....)

Interesting numerical linear algebra and potential high


parallelism

Strong interaction between dierent expertises ...


42 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conclusion

Quantum graphs are independent from the embedding space


and his make them a good candidate to model complex
phenomena depending on many variables.

The process of model reduction can be tricky

not always self-adjoint operators

continuous spectrum issues

ray edges ....

Non linear operators: p-Laplacian,..

Integro-dierential operators (fractional derivatives and


visco-elasticity, ....)

Interesting numerical linear algebra and potential high


parallelism

Strong interaction between dierent expertises ...


42 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conclusion

Quantum graphs are independent from the embedding space


and his make them a good candidate to model complex
phenomena depending on many variables.

The process of model reduction can be tricky

not always self-adjoint operators

continuous spectrum issues

ray edges ....

Non linear operators: p-Laplacian,..

Integro-dierential operators (fractional derivatives and


visco-elasticity, ....)

Interesting numerical linear algebra and potential high


parallelism

Strong interaction between dierent expertises ...


42 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conclusion

Quantum graphs are independent from the embedding space


and his make them a good candidate to model complex
phenomena depending on many variables.

The process of model reduction can be tricky

not always self-adjoint operators

continuous spectrum issues

ray edges ....

Non linear operators: p-Laplacian,..

Integro-dierential operators (fractional derivatives and


visco-elasticity, ....)

Interesting numerical linear algebra and potential high


parallelism

Strong interaction between dierent expertises ...


42 / 42
Quantum Graphs, Toulouse 9
th
December 2010 Mario Arioli, RAL
Conclusion

Quantum graphs are independent from the embedding space


and his make them a good candidate to model complex
phenomena depending on many variables.

The process of model reduction can be tricky

not always self-adjoint operators

continuous spectrum issues

ray edges ....

Non linear operators: p-Laplacian,..

Integro-dierential operators (fractional derivatives and


visco-elasticity, ....)

Interesting numerical linear algebra and potential high


parallelism

Strong interaction between dierent expertises ...


42 / 42

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