1 quantum monte carlo methods jian-sheng wang dept of computational science, national university of...
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Quantum Monte Quantum Monte Carlo MethodsCarlo MethodsJian-Sheng WangJian-Sheng Wang
Dept of Computational Dept of Computational Science, National University Science, National University
of Singaporeof Singapore
Quantum Monte Quantum Monte Carlo MethodsCarlo MethodsJian-Sheng WangJian-Sheng Wang
Dept of Computational Dept of Computational Science, National University Science, National University
of Singaporeof Singapore
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Outline• Introduction to Monte Carlo
method• Diffusion Quantum Monte Carlo• Application to Quantum Dots• Quantum to Classical --Trotter-
Suzuki formula
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Stanislaw Ulam (1909-1984)
S. Ulam is credited as the inventor of Monte Carlo method in 1940s, which solves mathematical problems using statistical sampling.
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Nicholas Metropolis (1915-1999)
The algorithm by Metropolis (and A Rosenbluth, M Rosenbluth, A Teller and E Teller, 1953) has been cited as among the top 10 algorithms having the "greatest influence on the development and practice of science and engineering in the 20th century."
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Markov Chain Monte Carlo
• Generate a sequence of states X0, X1, …, Xn, such that the limiting distribution is given by P(X)
• Move X by the transition probability W(X -> X’)
• Starting from arbitrary P0(X), we have
Pn+1(X) = ∑X’ Pn(X’) W(X’ -> X)• Pn(X) approaches P(X) as n go to ∞
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• Ergodicity[Wn](X - > X’) > 0For all n > nmax, all X and X’
• Detailed BalanceP(X) W(X -> X’) = P(X’) W(X’ -> X)
Necessary and sufficient conditions for convergence
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Taking Statistics• After equilibration, we estimate:
• It is necessary that we take data for each sample or at uniform interval. It is an error to omit samples (condition on things).
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1( ) ( )P( )d ( )
N
ii
Q X Q X X X Q XN
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Metropolis Algorithm (1953)
• Metropolis algorithm takes
W(X->X’) = T(X->X’) min(1,
P(X’)/P(X))where X ≠ X’, and T is a symmetric stochastic matrixT(X -> X’) = T(X’ -> X)
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The Statistical Mechanics of Classical Gas/(complex) Fluids/Solids
Compute multi-dimensional integral
where potential energy
( 1, 1,...)
1 1 2 2 1 1
( 1, 1,...)
1 1
( , , , ,...)e ...
e ...
B
B
E x yk T
N N
E x yk T
N N
Q x y x y dx dy dx dyQ
dx dy dx dy
1( ,...) ( )N
iji j
E x V d
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Advanced MC Techniques
• Cluster algorithms• Histogram reweighting• Transition matrix MC• Extended ensemble methods
(multi-canonical, replica MC, Wang-Landau method, etc)
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2. Quantum Monte 2. Quantum Monte Carlo MethodCarlo Method
2. Quantum Monte 2. Quantum Monte Carlo MethodCarlo Method
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Variational Principle• For any trial wave-function Ψ, the
expectation value of the Hamiltonian operator Ĥ provides an upper bound to the ground state energy E0:
0
ˆ| H|
|E
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Quantum Expectation by Monte Carlo
*
*
ˆ ˆ| H | ( )H ( )
| ( ) ( )
P( )E ( )L
dX X X
dX X X
dX X X
where
2
1 ˆE ( ) H ( )( )
P( ) | ( ) |
L X XX
X X
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Zero-Variance Principle• The variance of EL(X) approaches zero
as Ψ approaches the ground state wave-function Ψ0.
σE2 = <EL
2>-<EL>2 ≈ <E02>-<E0>2 = 0
Such property can be used to construct better algorithm (see Assaraf & Caffarel, PRL 83 (1999) 4682).
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Schrödinger Equation in Imaginary Time
H
H , ( ) (0)t
ii t e
t
Let = it, the evolution becomesH
( ) (0)t e
As -> , only the ground state survive.
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Diffusion Equation with Drift
• The Schrödinger equation in imaginary time becomes a diffusion equation:
21( )
2 TV X E
We have let ħ=1, mass m =1 for N identical particles, X is set of all coordinates (may including spins). We also introduce a energy shift ET.
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Fixed Node/Fixed Phase Approximation
• We introduce a non-negative function f, such thatf = Ψ ΦT* ≥ 0
Ψ ΦT
ff is interpreted as walker density.
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Equation for f
21( )
2where
1 1 ˆ and H
L T
LT TT T
fff E X E f
E
v
v
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Monte Carlo Simulation of the Diffusion
Equation• If we have only the first term -
½2f, it is a pure random walk.• If we have first and second term, it
describes a diffusion with drift velocity v.
• The last term represents birth-death of the walkers.
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Walker Space
X The population of the walkers is proportional to the solution f(X).
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Diffusion Quantum Monte Carlo Algorithm
1. Initialize a population of walkers {Xi}
2. X’ = X + η ½ + v(X) 3. Duplicate X’ to M copies: M = int( ξ +
exp[-((EL(X)+EL(X’))/2-ET) ] )
4. Compute statistics5. Adjust ET to make average
population constant.
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Statistics• The diffusion Quantum Monte
Carlo provides estimator for
0
0
1
ˆ| Q |( ) ( )
|( )
1 ( )
T
T
N
ii
dX Q X f XQ
dX f X
Q XN
where 1 ˆ( ) Q TT
Q X
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Trial Wave-Function• The common choice for interacting
fermions (electrons) is the Slater-Jastrow form:
1 1 1 2 1
2 1( )
1
( ) ( ) ( )
( )( )
( ) ( )
N
J X
N N N
X e
r r r
r
r r
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Example: Quantum Dots
• 2D electron gas with Coulomb interaction in magnetic field
1
22 2 2
0
1ˆH h| |
where ( , ) and
ˆ1 1ˆ ˆh ( ) L2 2 4 2 2
Nk
Nk i j i j
i i i
zz s
x y
B Br V g
r r
r
r
We have used atomic units: ħ=c=m=e=1.
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Trial Wave-Function• A Slater determinant of Fock-Darwin solution
(J(X)=0):
where
• L is Laguerre polynomial• Energy level En,m,s=(n+2|m|+1)h+ g B(m+s)B
21| | | | 2 2
, ,2
( , , ) L ( ) ( )im rm m
n ms nm n s
er c r r e
22 2
0 4B
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Six-Electrons Ground-state Energy
Using parameters for GaAs.
The (L,S) values are the total orbital angular momentum L and total Pauli spin S.
From J S Wang, A D Güçlü and H Guo, unpublished
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Addition Spectrum EN+1-EN
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Comparison of Electron Density
Electron charge density from trial wavefunction (Slater determinant of Fock-Darwin solution), exact diagonalisation calculation, and QMC.
N=5 L=6 S=3
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QD - Disordered Potential
Random gaussian peak perturbed quantum dot. From A D Güçlü, J-S Wang, H Guo, PRB 68 (2003) 035304.
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Quantum System at Finite Temperature
• Partition function
• Expectation value
ˆ( ) H
H
| |
Tr
E X
X
Z e e
e
HTr
H
Q
Tr
e
eQ
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D Dimensional Quantum System to D+1
Dimensional Classical system
HH
ˆ ˆ ˆH H H
, , ,
| | | ( ) |
| | | | | |
MM
M M Mi i j k
i j k
e e
e e e
Φi is a complete set of wave-functions
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Zassenhaus formula
• If the operators  and Bˆ are order 1/M, the error of the approximation is of order O(1/M2).
11 ˆ ˆˆ ˆ ˆˆ [A 2B,[A,B]][A,B]ˆ ˆˆ ˆA B A B 62
ˆA B
...
e e e e e
e e
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Trotter-Suzuki Formula
where  and Bˆ are non-commuting operators
ˆ ˆˆ ˆA B A/ B/limM
M M
Me e e
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Quantum Ising Chain in Transverse Field
• Hamiltonian
• where
1 0ˆ ˆ ˆˆ ˆ ˆH V Hz z x
i i ii i
J
0 1 0 1 0ˆ ˆ ˆ, ,
1 0 0 0 1yx zi
i
Pauli matrices at different sites commute.
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Complete Set of States• We choose the eigenstates of
operator σz:
• Insert the complete set in the products:
1 2 1 2ˆ | |zi N i N
0 0ˆ ˆˆ ˆH HV VM M M Me e e e
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A Typical Term1
, , 1ˆ 2, , 1
logtanh( )1| | sinh(2 )
2
xi i k i ka
i k i k
ae a e
(i,k)
Space direction
Trotter or β direction
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Classical Partition Function
,
1 2, 1, , , 1H , ,
0{ }
1 2
Tr
where
, logcoth
i k
i k i k i k i ki k i k
K K
Z e Z e
JK K
M M
Note that K1 1/M, K2 log M for large M.
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Summary• Briefly introduced (classical) MC
method• Quantum MC (variational,
diffusional, and Trotter-Suzuki)• Application to quantum dot
models