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First Lecture: Introduction to Exact Diagonalization
Andreas Luchli, New states of quantum matter MPI fr Physik komplexer Systeme - Dresden http://www.pks.mpg.de/~aml aml@pks.mpg.de Lecture Notes at http:www.pks.mpg.de/~aml/
INSTANS Summer School 2010 - Benasque - 29/6/2010
Outline
Main Idea
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Applications
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Sparse matrix, but for quantum many body systems the vector space dimension grows exponentially! Some people will tell you thats all there is. But if you want to get a maximum of physical information out of a nite system there is a lot more to do and the reward is a powerful:
Ingredients
Hilbert space
Basis represention, Lookup techniques Symmetries
Hamiltonian Matrix
Sparse Matrix representation (memory/disk) Matrix recalculation on the y (matrix-free)
Observables
Static quantities (multipoint correlation functions, correlation density matrices,...) Dynamic observables (spectral functions, density of states,...) Real-time evolution
Hilbert Space
Basis representation
States of the Hilbert space need to be represented in the computer. Choose a representation which makes it simple to act with the Hamiltonian or other operators on the states, and to localize a given state in the basis Simple example: ensemble of S=1/2 sites in binary coding
| [1 1 0 1]2 = 13
detection of up or down spin can be done with bit-test. transverse exchange S + S + S S + can be performed by an XOR operation:
For S=1, one bit is obviously not sufcient. Use ternary representation or simply occupy two bits to label the 3 states.
Basis representation
For t-J models at low doping it is useful to factorize hole positions and spin congurations on the occupied sites. For Hubbard models one can factorize the Hilbert space in up and down electron congurations. For constrained models - such as dimer models - the efcient generation of all basis states requires some thought.
One of the key challenges for a fast ED code is to nd the index of the new conguration in the list of all congurations (index f in Hi,f). Let us look at the example of S=1/2 spins at xed Sz
[1 0 1 1]2 = 1110
But is 11 the index of this conguration in a list of all Sz=3/2 states ? no ! Use Lin tables to map from binary number to index in list of allowed states:
(generalization of this idea works for arbitrary number of additive quantum numbers)
Two tables with 2(N/2) [=sqrt(2N)] entries, one for MSBs and one for LSBs
[0 0] [0 1] [1 0] [1 1]
MSB
= = = =
X 0 1 2
[0 0] [0 1] [1 0] [1 1]
LSB
= = = =
X 0 1 0
= = = =
0 1 2 3
Symmetries
Consider a XXZ spin model on a lattice. What are the symmetries of the problem ?
H=
i,j
xy x x Ji,j (Si Sj
y y Si Sj )
z z z + Ji,j Si Sj
The Hamiltonian conserves total Sz, we can therefore work within a given Sz sector This easily implemented while constructing the basis, as we discussed before. The Hamiltonian is invariant under the space group, typically a few hundred elements. (in many cases = Translations x Pointgroup). Needs some technology to implement... At the Heisenberg point, the total spin is also conserved. It is however very difcult to combine the SU(2) symmetry with the lattice symmetries in a computationally useful way (non-sparse and computationally expensive matrices). At Sz=0 one can use the spin-ip (particle-hole) symmetry which distinguishes even and odd spin sectors at the Heisenberg point. Simple to implement.
change pa cally and experimentally. The exchange interactions in note = J 24 Mo72 Fe30 are quite small, J/kB 1.57 K , and this has The ma allowed for the experimental observation of a M = Ms /3 relevance t plateau at H Spatial Symmetries5.9 Tesla which has been explained tioned abo classically by Schrder et al.17 . In addition, this cluso deals with Spatial ter manifests a very broadreduction of Hilbert space symmetries are important for Inelastic Neutron Scattering the M = (INS) response as shown by Garlea et al.28 . On the dodecahed Symmetry resolved eigenstates teach us a lot about the physics at work, other hand, Mo72 V30 has a much stronger AFM exchange abatically 25,26 dispersion of excitations, symmetry thus is not well suited for the breaking tendencies, J/kB 250 K , and forth uud topological degeneracy, the eld-induced plateau. However, its ... observation of being well low-energy excitation spectrum can still be investigated 40 sites square lattice Icosidodecahedron (30 vertices) energy gap T PG =40 x 4 elements Ih:120 elements cial to the it must su can be ver low-tempe content at mentary p high order Refs. 9,10, der the cor The depen also found Our sec FIG. 1: (Color online) Schematic representation of the cuboc-
change pa cally and experimentally. The exchange interactions in note = J 24 Mo72 Fe30 are quite small, J/kB 1.57 K , and this has The ma allowed for the experimental observation of a M = Ms /3 relevance t plateau at H Spatial Symmetries5.9 Tesla which has been explained tioned abo classically by Schrder et al.17 . In addition, this cluso deals with ter manifests a very broad visible, use graph theoretical tools the M = Symmetries are sometimes not easily Inelastic Neutron Scattering (INS)symmetry group [nauty,by Garlea et al.28 . On the to determine response as shown grape]. dodecahed other hand, Mo72 V30 has a much stronger AFM exchange abatically 25,26 In an ED code a spatial symmetry operation not site permutation operation. J/kB 250 K , and thus is is a well suited for the forth uud (could become more complicated eld-induced plateau. However, sites) with spin-orbit interactions and multiorbital its observation of the being well low-energy excitation spectrum can still be investigated 40 sites square lattice Icosidodecahedron (30 vertices) energy gap T PG =40 x 4 elements Ih:120 elements cial to the it must su can be ver low-tempe content at mentary p high order Refs. 9,10, der the cor The depen also found Our sec FIG. 1: (Color online) Schematic representation of the cuboc-
T 0 ([0 1 1 1]) [0 1 1 1]
T ([0 1 1 1]) [1 1 1 0]
T 2 ([1 0 1 1]) [1 1 1 0]
T 3 ([1 0 1 1]) [0 1 1 1]
T ([1 0 1 1]) [1 1 0 1]
1
T 0 ([1 0 1 1]) [1 0 1 1]
...
keep state
discard state
The norm (and therefore the state itself) can vanish if it has a nontrivial stabilizer combined with a nontrivial representation . Example: 4 site S=1/2 ring with cyclic translations:
K=0
Sz=2 Sz=1
|0 1 1 1 , N = 1 |0 1 0 1 , N = 2 z=0 S |0 0 1 1 , N = 1
|1 1 1 1 , N = 2
K = /2
|0 1 1 1 , N = 1 |0 0 1 1 , N = 1
K=
|0 1 1 1 , N = 1 |0 1 0 1 , N = 2 |0 0 1 1 , N = 1
h |r = h (r)|s
r We can now calculate the matrix element s|h | without double expanding the Bloch states:
Ns s|h | = r (g )h (r) Nr
key algorithmic problem: given a possibly non-representative |s , how do we | , as well as a symmetry element g nd the associated representative s s relating |s to | ?
General facts
Linear Algebra: convergence of extremal (smallest or largest) eigenstates Fast Simple iterative algorithm Algorithm The most popular: Lanczos(only sparse MVM), low memory requirements
Developed by Cornelius Lanczos in the 1950s Belongs to the class of Krylov space methods Algorithm
Lanczos Algorithm (C. Lanczos,random |0 build a tridiagonal matrix with: Starting from 1950)
Three vector recursion
| = |
n = =
n+1 =
|n+1 = | /n+1 ,
0 H|n n |n1 , 1 0 n | , HN = | n |n , 0 | , || || = 0
1 1 2
0 2 2 .. .
............ 0 ..... 3 0 .. .. . . N2 0 N2 N1
0 0 0 N1 N1
.. 0 .......
Eigenvalues of HN converge rapidly towards eigenvalues of H. Once desired eigenvalue is converged, restart recursion and assemble the eigenvector.
very quick convergence for extremal eigenvalues !
Degeneracies of eigenvalues can not be resolved by construction. For this task one would need a band lanczos or the (Jacobi-)Davidson technique. However multiply degenerate eigenvalues are converged. Checkpointing is useful when performing large-scale simulations.
Observables
Observables
In principle once can calculate any correlation function, since one has access to the full many body wave functions. When using spatial symmetries, the correlation functions need to be properly symmetrized too. Complicated correlation functions occur in frustrated systems:
Spin current correlations
Dimer-dimer correlations proportional to the square of the tomple S: its eective spectrum involves igenstates in each S sector, with eigenS(S + 1)/N .
displays such a tower of low lying levels m the other excitations. The symme(displayed in Tab. I) are those predicted ymmetry analysis; three soft modes at ) signal the full symmetry breaking of
N=40, =0.3
Frequency Dynamics
1 A| GA ( + i) = |A E0 + + i H
A = S (q), ck , . . .
Triangular Lattice Spin Dynamics dynamical spineld factor in zero structure Triangular lattice
20 15 10 5 0 20 15 10 5 0 N=36, 200 continued fraction iterations 20 20 26 / 2M/3 21 / M/3 15 15 10 5 0 20 15 10 5 0 10 5 0 20 27 15 10 5 0 30 / M
2 !/J
4 22 / K/2
2 !/J
2 !/J 28 / K
AML unpublished
0 2 !/J 4
2 !/J
2 !/J
exp[itH]
Krylov methods exist to approximate the propagator for a given state |(0) One can get the time propagated state |(t) with only |v = H|u operations. Example: time evolution of a strongly correlated quantum systems after an abrupt change in the parameters in the Hamiltonian. Revivals and Relaxation.
0.9
<b0b1>
0.6
0.3
0 0.9
<b0bx>
0.6
0.3
0.5
1.5
-1
Time t [J ]
m d
x y x
Energy
Dynamics of the free order parameter is visible in the nite size spectrum. Depends on the continuous symmetry group. U(1): (Sz)2 SU(2): S(S+1)
Magnons
S(S+1)
Symmetry properties of levels in the Tower states are crucial and constrain the nature of the broken symmetries.
a)
SU(3) !!&
(b)
SU(3) !!" #!!"
!!"
?
SO FM AFM FQ
#$%
FM AFM FQ
#$%
"!!"
"!!"
SU(3) !!&
#!!"
#$%
FM AFM FQ
#$%
"!!"
"!!"
"!!& SU(3)
-5
! K other
36 35 34
Breaks translation symmetry. Tree site unit cell nontrivial momenta must appear in TOS non-collinear magnetic structure SU(2) is completely broken, number of levels in TOS increases with S Quantum number are identical to the S=1/2 case
AFQ, "=3$/8
-10
-15
33 32
-20 31
#$/2
42 -25
AFM, "=0
02 6 12 20 30 30
42 S(S+1) 6 12 20 02
30
42
SU(3) !!&
#!!"
#$%
FM AFM FQ
#$%
d
y x
"!!"
"!!"
"!!& SU(3)
-60
-5
-65
36 No ! translation symmetry breaking. K only trivial momentum appears in TOS other 35 34 Ferroquadrupolar order parameter, only even S
-10
-70
33
all directors are collinear SU(2) is broken 32 down to U(1), number of states in TOS is independent of S.
31
-80
FQ, "=#$/2
-85 02 6 12 20 30 -25
AFM, "=0
30 42 30
AFQ, "=3$/8
02 6 12 20 30 42
42 S(S+1) 6 12 20 02
SU(3) !!&
(b)
#!!"
#$%
FM AFM FQ
#$%
=3/8 : antiferroquadrupolar phase, nite quadrupolar moment, no spin order, three sublattice structure.
x
d
y x
"!!"
"!!"
"!!& SU(3)
36 35 34 33 32 31
Breaks translation symmetry. Tree site unit cell nontrivial momenta must appear in TOS Antiferroquadrupolar order parameter, complicated S dependence. Can be calculated using group theoretical methods.
"=0
42 30
AFQ, "=3$/8
02 6 12 20 30 42 S(S+1)
=1
L1 , L 2 =1
choose
(Landau gauge)
= 1/3 1 L1 , L 2
L1 , L 2
1 = 2m + 12 4 10 , , = = 1/3 . . . one-dimensional microscopic approach =1 2 4 10 5 11 121 = , , ... 5 11 21 e = e/(2m + 1) = 1 = 1/3 L e = e/(2m + 1) 1 , L2 1 = 1/2, 1/4, 3/8, . .. = 1/3 Each box is either empty 0 or lled 1 = 1/2, 1/4, 3/8, . . .
1 = = 1 2m + 1
1 L ,L 1 2
k e
2 2 ik L y (xk L )2 /2 1
A possible state at
(eg Coulomb V(r)=e /r)
2
No kinetic energy!
Vk,m Vk,0
k-m 1......1
(electrostatic repulsion)
= 1/3 e = e/q
y, as parameter . in the plane, with sh occurwe a consider aL disk The coecient , arising from a stem. The two phases ndary of length modeslarge compared to the L, localized near the boundary, is no ultraviolet divergent [2], but (where point may be charac(Topological) Entanglement Entropy ength. quantum is a universal additive tracing out m order; the In the ground state, by constant characte feature of the entanglement in the we c degrees of freedom the exterior of the disk,ground of infreedomreduced density matrices, and their entanglement entropiesentropy. in the topological entanglement ies Let ustwo at the look phases. arginal density This universal for the degrees ot be distinguished by operator quantity reects topolog of the entanglement that survive at arbit in the interior. The von therefore=canEbe entropy Neumann| studied usi Tr | tances, nsions a system with a System and log The quantum eld theory that captures the far-infrar of this density operator, a measure of der [1]. Environment S() = Tr[ log ] the medium, namely a topological quantu of a topologically orement of the interior and exterior variables, (TQFT) that describes the long-range A with remarkable conm For topologically ordered phases: interactions of the mediums massive qua particle excitations of tations. We nd tic variant of Perimeter/Area Law indistinrmore, in the innite = log D , S() = L (1) neracy depends on the + , osed surface on which D Total quantum dimension where D the Preskill quantum dim Topological entanglement entropy 1 is Kitaev &total PRL 06 medium, given by Levin & Wen PRL 06 ual properties emerge
Sl (N ! ")
eigenvalue
A B
Sl (N)
A
4 3 2 1 0 0 -1 -2
0.15
10
!2
1/N
3
1/2
Feasible, but tricky on the sphere. Complications due to varying length as a function of latitude
FIG. 6: (Color online.) Entanglement entropies in MooreRead state wavefunctions, extrapolated to the thermodynamic limit. Dashed line is a t to + c1 lA , with some points dropped. Inset plots SlA against 1/N for various xed lA .
L1
B
y
A
L2
x
y
L1
B
y
A
L2
1.4 1.2
SA(lA)
1 0.8 0.6 0
0.1
L1
B
y
A
L2
L1=14
L1=10 6
(a) 9 12 15
L1=12
lA lA
L1=10 (b)
AML, Bergholtz & Haque, arXiv:1003.5656
L1=14
(a) 12 15
L1=12
L1=10
SA(lA)
B 2
L1=8
Ns=24 Ns=30
L1
B
y
A
L2
(b)
12
18
24
30
36
(c) 15 20 0 3 6 9 12 15 0
lA
SA(L1)
3 2 1 0
(a)
=1/3, Laughlin
0.5
dSA/dL1
S(L1 ) = 2L1 2 + . . .
(b)
2 4 6 8 10 12 14 16 18 20
L1
SA(L1) - L1 dSA/dL1
-Ln(3)
S(L1 ) = 2L1 2 + . . .
(c)
-Ln(5)
=1/5, Lau
dSA/dL1
L1
-0.5 2 converges towards expected Ln(3) ! -1 -Ln(3) numerical determination for FQH states to date. Most accurate AML, -Ln(3) Bergholtz & Haque, arXiv:1003.5656 -1.5
B B BAB
=: exp[HEntanglement ]
S=
i
A B
Entanglement Spectrum:
HEntanglement | = |
i exp(i )
Assuming that the entanglement Hamiltonian and the physical Hamiltonian are similar (e.g. as in free fermionic systems), then one expects to see features related to the open boundary structure in the spectrum of the reduced density matrix FQH states have interesting edge physics, visible in entanglement spectrum ?
se the boundary of the Landau-level partitioning indenes an edge shared by region A and B. he intuitive picture, the quantum entanglement beMoore-Read state on the sphere (Li & Haldane, PRL A and B arises from correlated quasihole excitations 08) s the boundary along which the partitioning is carried
Entanglement spectrum has dispersive structure
A B
Degeneracy at large momenta follows CFT counting rule (edge theory of the Pfafan is U(1)+Majorana)
3 11
Wen, PRL 93
30
!(NA=5)
3 2 1 0
3 2
2 1 1 1
2 2 1
-3 -2 -1 0 1 2 3 10 - - - - - - The torus offers several advantages, e.g. a partition has two contributing edges. ---"K
ik komplexer Systeme, N thnitzer Strae 38, D-01187 Dresden, Germany o , University of Oslo, P.O. Box 1048 Blindern, 0316 Oslo, Norway (Dated: November 20, 2009)
pectrum of quantum Hall states on the torus and show that it is arranged in d by modes of two separated chiral edges with unusual dispersion. Strikingly, ll torus circumferences, which allows for a microscopic identication of the m by perturbing the solvable thin torus limit.
40
50
!(NA=6)
---------- -A-B - - - - Chiral Luttinger liquid(s) in Entanglement Spectrum ? ---------- -0 -------------30 ------- ---------15 - - - - - - - - - - ---- - ---------------------- - 10 -----------of --- states on the torus - - Laughlin in the entanglement spectra- - - --------& - ---20 , Juha Suorsa , Emil J. Bergholtz - - - - - Haque Masudul - and ---5 -- -- --
B-A
10 0
B-B A-A
ondensed matter wed from the eld explosive growth interest, there are ts provide physigh more convenns. One such rare ordered states and ich the use of bieal exotic physics
60
B
x
-18
-12
-6
12
18
two-dimensional the only experises. These states ntion due to quantopological proptates is that their hiral luttinger liqrplay of two such ectra.
AML, E. Bergholtz, J. Suorsa & M. Haque = 1/3, Laughlin WF PRL 104 156404 (2010) Figure 2: (Color online) Entanglement spectrum for Ns = 36. Left panels s
the total system has no edge. Refs. [4, 8] used FQH states
Figure 1: (Color online) Torus setup for block entanglement computations. The lowest Landau level is spanned by orbitals which in Landau gauge are centered along the circles shown. The arrows indicate the chiralities of the virtual edges created by the block partitioning.
"KA
Lecture Notes in Physics 645, 227 (2004). R.M. Noack & S. Manmana,
Diagonalization- and Numerical Renormalization-Group-Based Methods for Interacting Quantum Systems,
Thank you !