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Hamiltonian systems
Examples
Mathematical biology: Lotka-Volterra model
First numerical methods
Mathematical pendulum
Kepler problem
Outer solar system
Molecular dynamics
Marlis Hochbruck
Heinrich-Heine Universitat D
usseldorf
Lotka-Volterra model I
First integrals
Energy, linear invariants
Quadratic and polynomial invariants
Reversible dierential equations
Symmetric methods
Lotka-Volterra model II
u = u(v 2)
v = v (1 u)
3u
equations
u = u(v 2),
v = v (1 u)
yn+1 = yn + hf (yn )
1u
v 2
d
u
v = I (u, v )
u
v
dt
with invariant
I (u, v ) = ln u u + 2 ln v v
yn + yn+1
2
partitioned system
u = f (u, v ),
v = g (u, v )
explicit Euler
v
implicit Euler
v
(SE1)
y82
y0
or
symplectic Euler
y49
y50
y83
un+1 = un + hf (un+1 , vn )
vn+1 = vn + hg (un+1 , vn )
y0
y0
Hamiltonian problem
Mathematical pendulum
q1 , . . . , qd positions
p1 , . . . , pd momenta
Hamiltonian
p = Hq ,
H q = q H =
H
q
T
Area preservation
cos q
equations of motion p = Hq , q = Hp
p = sin q,
m
q = p
or
q = Hp
1
H(p, q) = p 2 cos q
2
y0
(SE2)
q = sin q
explicit Euler
h = 0.2
symplectic Euler
h = 0.3
St
ormer-Verlet
h = 0.6
Hamiltonian
1
H(p1 , p2 , q1 , q2 ) = (p12 + p22 ) (q12 + q22 )1/2
2
1
1
implicit midpoint
q i = pi ,
p i = Hqi =
qi (q12
explicit Euler
equations of motion:
q22 )3/2
4 000 steps
h = 0.05
symplectic Euler
4 000 steps
h = 0.05
rst integrals
2
Stormer Verlet
1 4 000 steps
h = 0.05
conservation of energy
.02
method
.01
100
.4
error in H
error in L
global error
explicit Euler
O(th)
O(th)
O(t 2 h)
symplectic Euler
O(h)
O(th)
implicit midpoint
O(h2 )
O(th2 )
St
ormer-Verlet
O(h2 )
O(th2 )
.2
100
Hamiltonian
H(p, q) =
1
2
5
i=0
1 T
p pi g
mi i
5
i1
i=1 j=0
explicit Euler, h = 10
implicit Euler, h = 10
mi mj
qi qj
Molecular dynamics
Hamiltonian
N = 7 argon atoms in a plane
1 1 T
pi pi +
Vij qi qj
2
mi
i1
H(p, q) =
i=2 j=1
i=1
2
7
3
1
4
5
Vij (r ) = 4ij
12
ij
6
ij
.0
temperature
.2
30
0
30
60
30
30
Verlet, h = 80[fs]
total energy
30
total energy
30
60
First integrals
Verlet, h = 40[fs]
30
N
1
mi q i 2
NkB
i=1
60
T =
Verlet, h = 10[fs]
30
30
30
0
30
60
30
temperature
Verlet, h = 20[fs]
temperature
H(p, q) =
i=1
rij = qi qj
i=2 j=1
p i =
N
ij (qi qj ),
i1
equations of motion
1
pi ,
q i =
mi
Y = A(Y )Y ,
ij =
j=1
partitioned system
u = f (u, v ),
v = g (u, v )
for all y
where
f (y )
y
f (y )
f (y )
y0
f (y )
u
y0
g (u, v ) = g (u, v )
u
y
f (u, v ) = f (u, v ),
y1
t y1
Symmetric methods
Denition. A numerical one-step method h is symmetric or time
reversible if
h h = id.
y1 = h (y0 ) is symmetric if exchanging
y0 y1 and h h
leaves the method unaltered
Examples: implicit midpoint rule, St
ormer-Verlet method
Theorem. If a numerical method applied to a -reversible
dierential equations satises
h = h
then h is -reversible if and only if h is a symmetric method.