Académique Documents
Professionnel Documents
Culture Documents
Kharagpur
April 6, 2017
1 Introduction
The Hubbard model, which was first introduced by John Hubbard in 1963
has still remained an area of active research to this date. Variations of this
simple model has found applications in explaining features of high temper-
ature superconductivity, anti-ferromagnetism and other strongly correlated
phenomena. The original Hamiltonian is simplistic in nature and consists
of two terms: the on-site repulsion represented by U which signifies the re-
pulsion between two electrons of opposite spins on the same lattice site, and
another hopping term, represented by t which is a measure of overlap of or-
bitals between neighbouring sites. The hamiltonian is presented in equation
(1): X X
H = t (ci cj ) + U ni ni (1)
<i,j> i
1
Sz State I I I = 2N I + I
2 |00i |11i 3 0 3
0 |01i |01i 1 1 5
0 |01i |10i 3 1 7
0 |10i |01i 1 2 9
0 |10i |10i 2 2 10
-2 |11i |00i 3 0 12
2
easy to construct and an element can be initialized by just taking the AND
operator of the two binary representations of I(between the two states) and
counting the number of 1s in the resulting binary number.
The hopping part is a bit more difficult, especially with the periodic
boundary condition.A modification of a python library constructed by Kim
G. L. Pedersen for an extended system was used.
3 Lanczos method
The Lanczos method of iteration provides an easy way of calculating the
eigenvalues and eigenvectors of large matrices without the need for high
computational power.However, it is also an unstable procedure because the
vectors that are generated by the process quickly loose orthogonality and
are to be re-orthogonalized after a certain number of iterations which is
machine-dependent.These operations cause more time to be consumed than
the matrix-vector multiplication that is the main step in the algorithm.
The basic idea in the Lanczos method is to form a tri-diagonal ma-
trix in a new basis of something called a Krylov space, where the vectors
v0 , Hv0 , H 2 v0 , ... reside, where H is the Hamiltonian and v0 is an arbitar-
ily chosen random vector.The basic algorithm is illustrated in a pseudocode
below[4]:
f u n c t i o n [ alpha , beta ] = l e c 3 2 l a n c z o s (A, q1 , b t o l , kmax ) ;
%
% Run a b a s i c Lanczos i t e r a t i o n u n t i l e i t h e r b e t a k < b t o l
% o r k == kmax .
k = 0;
qk = 0 ;
r = q1 ;
b = 1;
w h i l e ( b > b t o l ) & ( k < kmax )
k = k+1;
qkm1 = qk ;
qk = r /b ;
Aqk = Aqk ;
a lpha ( k ) = qkTAqk ;
r = Aqkqk alpha ( k)qkm1b ;
b = norm ( r ) ;
3
b e ta ( k ) = b ;
end
The tridiagonal matrix T generated from the coefficients for k iterations
has the form:
1 1 0 0...
1 2 2 0 . . .
0 0...
T =
..
.
0 0 . . . k1 k k
The eigenvalues of this matrix approaches that of the original matrix for
large enough values of k. The eigenvectors are then constructed using the
basis vectors and T .We have used 200 iterations in our program to calculate
the eigenvalue and the corresponding eigenvectors.
4 Ground states
Since the number of dimensions increases rapidly, to show the ground state,
we have chosen to represent it as the combined probability of the wavefunc-
tion to be in one particular Sz sector.Hence, a point includes the sum of
the probabilities of all the states in that particular sector.The three cases
are shown in Fig. 1 along with their respective energies. The value of the
hopping potential is 1 while the on-site repulsion is 5.
As we can see in all the three cases, the wavefunction is severly restricted
to one spin sector. This is due to the fact that the N and N operators and
hence with Sz = N N commutes with H, meaning that any eigenvector of
the Hamiltonian will also be an eigenvector of the Sz and will hence contained
in a specific spin state.
Unlike for the first three cases, the wavefunction for N = 10 is not as
expected due to smaller number of iterations made on account of low mem-
ory.Hence, we have not included that case in this report.
The impartiality of the Hamiltonian towards up or down spin is also
illustrated in the fact that the wavefunction is perfectly symmetric.
4
Figure 1: Eigenvalue= -1.657
5
5 Anti-ferromagnetism
One of the early successes of the Hubbard model was in explaining the
insulator-conductor transition in certain materials.It has also been shown
to host a variety of non-trivial phenomena such as ferromagnetism, anti-
ferromagnetism etc. In our case, for this particular choice of parameters, we
expect that the ground states will be anti-ferromagnetic in the sense that ba-
sis states which have only one spin on each site and where neighbouring spins
have different signs, will have maximum contribution to the eigenfunction.
To investigate the ground state, we essentially blow-up the Sz = 0 sector
of the wavefunction in the following figures. As we can see there are two
prominent peaks in all the cases.
For N = 4, the two peaks are close to the anti-ferromagnetic labels of
165 and 60:
Figure 4: N = 4
6
Figure 5: N = 6
Figure 6: N = 8
6 Conclusion
The ground state eigenfunctions and eigenvalues of the half-filled Hubbard
Model were calculated for 4, 6, 8 and 10 sites using the Lanczos iteration
algorithm for parameter values of t = 1 and U = 5.
The anti-ferromagnetism property of these states was verified for each
case except N = 10 where due to memory issues, the number of iterations
had to be restricted leading to a non-characteristic wavefunction which isnt
centered in just one spin sector.
6.1 References
The following is a list of materials I had consulted to carry out the project:
7
3. Exact diagonalization of the Hubbard model on graphics processing
units- T.Siro, A.Harju