C++ Language and Feynman's Path Integral

Theoretical basis Numerical calculation of the propagator Energy levels and FFT Wavefunctions The C++ code: feyn
C++ language and Feynman's Path Integral

Foundations on advanced programming
Scuola di Dottorato di Ricerca in Fisica XXV ciclo
Dott. Michele Tuttafesta
Universit degli Studi di Bari

March 2011
Overview
Theoretical basis
Numerical calculation of the propagator
Energy levels and FFT
Wavefunctions
The C++ code: feynman1d
Results
Harmonic oscillator
Double well potential
Particle in a box
Morse potential
Lennard-Jones potential
Be wise, discretize! (Mark Kac)
Theoretical basis
Let's consider a quantum system described by a time-independent

Hamiltonian
H.
U (t , t0 ) = e
iH (t t0 )
(time evolution operator)
| (t )i = U (t , t0 ) | (t0 )i
(x , t ) = hx | (t )i =
dx 0 hx | U (t , t0 ) | x 0 i(x 0 , t0 )
G (x , t ; x 0 , t0 ) = hx | U (t , t0 ) | x 0 i
(propagator)
Theoretical basis

Hamiltonian
H.
U (t , t0 ) = e
iH (t t0 )
| (t )i = U (t , t0 ) | (t0 )i
(x , t ) = hx | (t )i =
dx 0 hx | U (t , t0 ) | x 0 i(x 0 , t0 )
G (x , t ; x 0 , t0 ) = hx | U (t , t0 ) | x 0 i
(propagator)
Theoretical basis

Hamiltonian
H.
U (t , t0 ) = e
iH (t t0 )
| (t )i = U (t , t0 ) | (t0 )i
(x , t ) = hx | (t )i =
dx 0 hx | U (t , t0 ) | x 0 i(x 0 , t0 )
G (x , t ; x 0 , t0 ) = hx | U (t , t0 ) | x 0 i
(propagator)
Theoretical basis

Hamiltonian
H.
U (t , t0 ) = e
iH (t t0 )
| (t )i = U (t , t0 ) | (t0 )i
(x , t ) = hx | (t )i =
dx 0 hx | U (t , t0 ) | x 0 i(x 0 , t0 )
G (x , t ; x 0 , t0 ) = hx | U (t , t0 ) | x 0 i
(propagator)
Theoretical basis

Hamiltonian
H.
U (t , t0 ) = e
iH (t t0 )
| (t )i = U (t , t0 ) | (t0 )i
(x , t ) = hx | (t )i =
dx 0 hx | U (t , t0 ) | x 0 i(x 0 , t0 )
G (x , t ; x 0 , t0 ) = hx | U (t , t0 ) | x 0 i
(propagator)
Theoretical basis
The trace (in the coordinate space) of the time evolution operator
is equivalent to the space integral of
G , setting the initial and nal
states equal and moreover it can be expressed in terms of the

eigenvalues
{En }
tr [U (t , 0)]
of the system energy; in fact, setting
{|ni}
dxG (x , t ; x , 0)
dx
=
=
where
|hx | ni|2 e
iEn t
~
is a complete set of energy eigenstates.
t0 = 0
iEn t
Theoretical basis
The trace (in the coordinate space) of the time evolution operator
is equivalent to the space integral of
G , setting the initial and nal
states equal and moreover it can be expressed in terms of the

eigenvalues
{En }
tr [U (t , 0)]
of the system energy; in fact, setting
{|ni}
dxG (x , t ; x , 0)
dx
=
=
where
|hx | ni|2 e
iEn t
~
is a complete set of energy eigenstates.
t0 = 0
iEn t
Theoretical basis
In 1942 R.P. Feynman demonstrated that
G (x , t ; x , t0 ) =
0
where
lim
N
t 0
N t =t t0
m
2 i ~t and
CN
dx1 dxN 1
N i t xn +xn1 xn xn1
Y
L
~
2 , t
n =1
L(x , x ) = 12 mx 2 V (x ) is the system
lagrangian using the prescription of midpoint rule.
t0 , , tN ,
t = T /N , T = t t0 and space x0 , , xD , x = (x x 0 )/D
and the key of the method (D + 1) (D + 1) matrix
We consider an equidistant discretization of time
x +x x x
L m n, m n
Kn,m (t ) := C exp
~
2
t
So we can approximate G for a xed N (T = N t dened as a

i t

characteristic time) as a matrix
G (Zxr , tk + N t ; xs , tk )
dx1 dx2 dxN 2 dxN 1 Kr ,1 K1,2 KN 2,N 1 KN 1,s
x
dx2 dx3 dxN 2 dxN 1 (K 2 )r ,2 K2,3 KN 2,N 1 KN 1,s
(x )

(x )N 1 (K N (t ))r ,s := Gr ,s (N t ) = Gr ,s (T )
2
t0 , , tN ,
t = T /N , T = t t0 and space x0 , , xD , x = (x x 0 )/D
and the key of the method (D + 1) (D + 1) matrix
We consider an equidistant discretization of time
x +x x x
L m n, m n
Kn,m (t ) := C exp
~
2
t
So we can approximate G for a xed N (T = N t dened as a

i t

characteristic time) as a matrix
G (Zxr , tk + N t ; xs , tk )
dx1 dx2 dxN 2 dxN 1 Kr ,1 K1,2 KN 2,N 1 KN 1,s
x
(x )

(x )N 1 (K N (t ))r ,s := Gr ,s (N t ) = Gr ,s (T )
2
One can obtain a propagator at a time
recursively by the composition law
Single path in a nite time

transition described by the
propagator Gr ,s (T ). The initial and
the nal positions xs and xr are
xed.
(a)
nT
multiple of
T,
G(nT ) = G(T )G((n 1)T )x
Single path in a nite time

transition described as a multiple of
a base one. The propagator is
obtained by the recursion
G(nT ) = G(T )G((n 1)T )x .
(b)
Energy levels and FFT
Setting
f (t ) = trU (t , 0) =
ne
f() =
1
2
iEn t
we calculate the transform
dt f (t )e i t
using the positive convention for the sign of the exponent in

so we should nd energy level values as peaks in the
where
= En /~.
f()
e i t
graph
Actually we calculate the discretized time
development of the trace in the interval
trU (nT , 0) =
D
X
i =0
Gii (nT )x ;
[T , (NT + 1)T ]
n = 1, , NT
We then perform an FFT (Fast Fourier Transform) using the

appropriate routine of the Gnu Scientic Library named
gsl_t_complex_radix2_backward (which adopts the above

required positive convention).
Wavefunctions
The equation
(x , t ) =
dx 0 G (x , t ; x 0 , t0 )(x 0 , t0 )
can be discretized as follows
(xi , nT ) =
with
n = 1, , NT
and the
D
X
j =0
x Gij (nT )(xj , 0)
(D + 1 )
vector
(xj , 0)
given as input.
The C++ code: feynman1d
The project les:

feynman1d.cpp (main function)
matrix.cpp (classes for complex matrices)
matrix.h
proplib.cpp (routines for propagator managing)
proplib.h
Harmonic oscillator
xmin
-4
(a)
xmax
100
NT
256
T = NTTp
V (x )
1 x2
2
0.785
Energy spectrum - linear scale
(b)
x 0
( , )
1
e 2 (x xs )
2 xs = 0.8
; = ;
Energy spectrum - log scale
Harmonic oscillator
xmin
-4
xmax
(a)
100
NT
256
Transition amplitude
T = NTTp
0.785
V (x )
1 x2
2
x 0
( , )
1
e 2 (x xs )
2 xs = 0.8
; = ;
Time evolution of wavefunction

norm |(x , t )|2 and potential energy
(b)
Test 1: minimal computational eort

xmin
-5
(a)
xmax
150
7.5
NT
128
0.838
Energy spectrum - linear scale.
V (x )
(x xm )2 (x + xm )2
= 0.02; xm = 2.5
(b)
x 0
( , )
1
e 2 (x xs )
2 xs = 2
= ;
Energy spectrum - log scale.
Test 1: minimal computational eort

xmin
-5
xmax
(a)
150
7.5
NT
128
Potential energy
0.838
V (x )
(x xm )2 (x + xm )2
= 0.02; xm = 2.5
x 0
( , )
1
e 2 (x xs )

norm
(b)
2 xs = 2
= ;
Test 2: enhanced computational eort

xmin
-6
(a)
xmax
200
16
NT
512
0.393
V (x )
(x xm )2 (x + xm )2
= 0.02; xm = 2.5
(b)
x 0
( , )
1
e 2 (x xs )
2 xs = 2
= ;
Test 2: enhanced computational eort

xmin
-6
xmax
(a)
200
16
NT
512
Potential energy
0.393
V (x )
(x xm )2 (x + xm )2
= 0.02; xm = 2.5
x 0
( , )
1
e 2 (x xs )

norm
(b)
2 xs = 2
= ;
Particle in a box
xmin
xmax
3
4
3
4
100
70
NT
512
0.0897
Energy spectrum - log scale. The

vertical arrows show theoretical peaks
(a)
V (x )
(b)
x
x
| |<
| |
3
4
3
4
x 0
( , )
1
e 2 ( x xs )
= 10; xs = 0.5
Transition amplitude
Particle in a box
xmin
xmax
3
4
3
4
100
70
NT
512
0.0897
V (x )
x
x
| |<
| |
3
4
3
4
x 0
( , )
1
e 2 ( x xs )
= 10; xs = 0.5
First steps in the time evolution of (b) Time evolution of wavefunction

wavefunction norm.
norm up to a nearly stationary state
(a)
Morse potential
It is a convenient model for

the potential energy of a
diatomic molecule and has the
following expression
V (r ) = d
where
e a(r re )
2
is the distance
between the atoms,
re
is the
equilibrium bond distance,
is the well depth (dened

relative to the dissociated
atoms), and
a controls the
width of the potential (the

smaller
a the larger the well).
Morse potential
It is a convenient model for

the potential energy of a
diatomic molecule and has the
following expression
V (r ) = d
where
e a(r re )
2
is the distance
between the atoms,
re
is the
equilibrium bond distance,
is the well depth (dened

relative to the dissociated
atoms), and
a controls the
width of the potential (the

smaller
a the larger the well).
Morse potential
xmin
-2.5
(a)
xmax
100
NT
256
1.05
V (x )
8 1 e x4

2
x 0
( , )
1
e 2 (x xs )
2 xs = 0.8
= ;

Theoretical numeric data are on graph
top.
(b)
Morse potential
xmin
-2.5
xmax
100
NT
256
1.05
V (x )
8 1 e x4

2
x 0
( , )
1
e 2 (x xs )
= 2; xs = 0.8
Morse potential compared with the (b) Time evolution of wavefunction

harmonic one.
norm
(a)
It is a mathematically simple model
that approximates the interaction
between a pair of neutral atoms or
molecules. The base expression is
V (x ) = d
where

x 6
xm 12
m
2
x
x
is the distance between
the atoms,
xm
bond distance,
is the equilibrium
is the well depth
(dened relative to the dissociated

atoms). Moreover one can write
xm = 2 6 , where is a
characteristic dimension of the

atoms.
It is a mathematically simple model
that approximates the interaction
between a pair of neutral atoms or
molecules. The base expression is
V (x ) = d
where

x 6
xm 12
m
2
x
x
is the distance between
the atoms,
xm
bond distance,
is the equilibrium
is the well depth
(dened relative to the dissociated

atoms). Moreover one can write
xm = 2 6 , where is a
characteristic dimension of the

atoms.
xmin
-2.37
(a)
xmax
9.55
100
NT
256
1.05
V (xh)
i
d p(x )12 2p(x )6 + d
p(x ) = x +xmxm ; d = 8; xm = 24
x 0
( , )
1
e 2 (x xs )
= 2; xs = 0.8
Energy spectrum - linear scale. (b) Energy spectrum - log scale.

Dash line and numeric data on
graph top refer to Morse potential.
xmin
-2.37
xmax
9.55
100
NT
256
1.05
V (xh)
i
d p(x )12 2p(x )6 + d
x
p(x ) = x +mxm ; d = 8; xm = 24
x 0
( , )
1
e 2 (x xs )
= 2; xs = 0.8
Lennard-Jones potential compared (b) Time evolution of wavefunction

with the harmonic one.
norm
(a)

C++ Language and Feynman's Path Integral

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Theoretical basis Numerical calculation of the propagator Energy levels and FFT Wavefunctions The C++ code: feyn

C++ language and Feynman's Path Integral

Dott. Michele Tuttafesta

Universit degli Studi di Bari

Numerical calculation of the propagator

Energy levels and FFT

The C++ code: feynman1d

Be wise, discretize! (Mark Kac)

Let's consider a quantum system described by a time-independent

(time evolution operator)

Let's consider a quantum system described by a time-independent

(time evolution operator)

Let's consider a quantum system described by a time-independent

(time evolution operator)

Let's consider a quantum system described by a time-independent

(time evolution operator)

Let's consider a quantum system described by a time-independent

(time evolution operator)

G , setting the initial and nal

states equal and moreover it can be expressed in terms of the

of the system energy; in fact, setting

is a complete set of energy eigenstates.

G , setting the initial and nal

states equal and moreover it can be expressed in terms of the

of the system energy; in fact, setting

is a complete set of energy eigenstates.

In 1942 R.P. Feynman demonstrated that

L(x , x ) = 12 mx 2 V (x ) is the system

lagrangian using the prescription of midpoint rule.

We consider an equidistant discretization of time

characteristic time) as a matrix

dx2 dx3 dxN 2 dxN 1 (K 2 )r ,2 K2,3 KN 2,N 1 KN 1,s

dx3 dx4 dxN 2 dxN 1 (K 3 )r ,3 K3,4 KN 2,N 1 KN 1,s

We consider an equidistant discretization of time

characteristic time) as a matrix

dx2 dx3 dxN 2 dxN 1 (K 2 )r ,2 K2,3 KN 2,N 1 KN 1,s

dx3 dx4 dxN 2 dxN 1 (K 3 )r ,3 K3,4 KN 2,N 1 KN 1,s

Single path in a nite time

G(nT ) = G(T )G((n 1)T )x

Single path in a nite time

we calculate the transform

using the positive convention for the sign of the exponent in

Actually we calculate the discretized time

development of the trace in the interval

We then perform an FFT (Fast Fourier Transform) using the

gsl_t_complex_radix2_backward (which adopts the above

can be discretized as follows

x Gij (nT )(xj , 0)

The project les:

Energy spectrum - linear scale

Energy spectrum - log scale

Time evolution of wavefunction

Test 1: minimal computational eort

Energy spectrum - linear scale.

Energy spectrum - log scale.

Test 1: minimal computational eort

Time evolution of wavefunction

Test 2: enhanced computational eort

Energy spectrum - linear scale.

Energy spectrum - log scale.

Test 2: enhanced computational eort

Time evolution of wavefunction

Energy spectrum - log scale. The

G , setting the initial and nal

G , setting the initial and nal

lagrangian using the prescription of midpoint rule.

characteristic time) as a matrix

characteristic time) as a matrix

Single path in a nite time

Single path in a nite time

using the positive convention for the sign of the exponent in

gsl_t_complex_radix2_backward (which adopts the above

The project les:

Test 1: minimal computational eort

Test 1: minimal computational eort

Test 2: enhanced computational eort

Test 2: enhanced computational eort

is the well depth (dened

width of the potential (the

is the well depth (dened

width of the potential (the

(dened relative to the dissociated

characteristic dimension of the

(dened relative to the dissociated

characteristic dimension of the