Diagrammatic Monte Carlo simulation of quantum impurity...
Transcript of Diagrammatic Monte Carlo simulation of quantum impurity...
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Philipp Werner
ETH Zurich
Diagrammatic Monte Carlo simulation of quantum impurity models
IPAM, UCLA, Jan. 2009
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Outline
Continuous-time auxiliary field method (CT-AUX)Weak coupling expansion and auxiliary field decompositionApplication: electron pockets in the 2D Hubbard model
Hybridization expansion``Strong coupling” method for general classes of impurity modelsApplication: spin freezing transition in a 3-orbital model
Adaptation to non-equilibrium systemsquantum dots / non-equilibrium DMFT
CollaboratorsE. Gull, A. J. Millis, T. Oka, O. Parcollet, M. Troyer
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Dynamical mean field theory
Self-consistency loop
Computationally expensive step: solution of the impurity model
Metzner & Vollhardt, PRL (1989)Georges & Kotliar, PRB (1992)
tkt
lattice model impurity model
impurity solver
Σlatt
∫dk 1
iωn+µ−εk−Σlatt
Glatt Himp
Gimp, ΣimpΣlatt ≡ Σimp
Glatt ≡ Gimp
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Diagrammatic QMC
General recipe:Split Hamiltonian into two parts:Use interaction representation in whichWrite partition function as time-ordered exponential, expand in powers of
Weak-coupling expansion: Rombouts et al., (1999), Rubtsov et al. (2005), Gull et al. (2008)
expand in interactions, treat quadratic terms exactlyHybridization expansion: Werner et al., (2006), Werner & Millis (2006), Haule (2007)
expand in hybridizations, treat local terms exactly
H = H1 + H2
O(τ) = eτH1Oe−τH1
H2
Z = Tr[e−βH1Te−
R β0 dτH2(τ)
]
=∑
k
∫ β
0dτ1 . . .
∫ β
0dτk
(−1)k
k!Tr
[e−βH1TH2(τ1) . . .H2(τk)
]
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CT-auxiliary field QMC
Impurity model given by
Expand partition function into powers of the interaction term
Decouple the interaction terms using Rombouts et al., PRL (1999)
Rombouts et al., PRL (1999)Gull et al., EPL (2008)
H = H0 + HU
H0 = K/β − (µ− U/2)(n↑ + n↓) + Hhyb + Hbath
HU = U(n↑n↓ − (n↑ + n↓)/2)−K/β
−HU =K
2β
∑
s=±1
eγs(n↑−n↓), cosh(γ) = 1 +βU
2K
Z =∑
k
(−1)k
k!
∫dτ1 . . .
∫dτkTr
[Te−βH0HU (τ1) . . .HU (τk)
]
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CT-auxiliary field QMC
Configuration space: all possible time-ordered spin configurations
Weight:
Monte Carlo updates: random insertion/removal of a spin
Equivalent to Rubtsov et al., formally similar to Hirsch-Fye
Rombouts et al., PRL (1999)Gull et al., EPL (2008)
w(τ1, s1; . . . ; τk, sk) =(Kdτ
2β
)k ∏
σ
det N−1σ ({τi, si})
N−1σ = eΓσ −G0σ
(eΓσ − 1
)
eΓσ = diag(eγσs1 , . . . , eγσsk)
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CT-auxiliary field QMC
Configuration space: all possible time-ordered spin configurations
Weight:
Monte Carlo updates: random insertion/removal of a spin
Equivalent to Rubtsov et al., formally similar to Hirsch-Fye
Rombouts et al., PRL (1999)Gull et al., EPL (2008)
w(τ1, s1; . . . ; τk, sk) =(Kdτ
2β
)k ∏
σ
det N−1σ ({τi, si})
N−1σ = eΓσ −G0σ
(eΓσ − 1
)
eΓσ = diag(eγσs1 , . . . , eγσsk)
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CT-auxiliary field QMC
Configuration space: all possible time-ordered spin configurations
Weight:
Monte Carlo updates: random insertion/removal of a spin
Equivalent to Rubtsov et al., formally similar to Hirsch-Fye
Rombouts et al., PRL (1999)Gull et al., EPL (2008)
w(τ1, s1; . . . ; τk, sk) =(Kdτ
2β
)k ∏
σ
det N−1σ ({τi, si})
N−1σ = eΓσ −G0σ
(eΓσ − 1
)
eΓσ = diag(eγσs1 , . . . , eγσsk)
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CT-auxiliary field QMC
Configuration space: all possible time-ordered spin configurations
Weight:
Monte Carlo updates: random insertion/removal of a spin
Equivalent to Rubtsov et al., formally similar to Hirsch-Fye
Rombouts et al., PRL (1999)Gull et al., EPL (2008)
w(τ1, s1; . . . ; τk, sk) =(Kdτ
2β
)k ∏
σ
det N−1σ ({τi, si})
N−1σ = eΓσ −G0σ
(eΓσ − 1
)
eΓσ = diag(eγσs1 , . . . , eγσsk)
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CT-auxiliary field QMC
Configuration space: all possible time-ordered spin configurations
Weight:
Monte Carlo updates: random insertion/removal of a spin
Equivalent to Rubtsov et al., formally similar to Hirsch-Fye
Rombouts et al., PRL (1999)Gull et al., EPL (2008)
w(τ1, s1; . . . ; τk, sk) =(Kdτ
2β
)k ∏
σ
det N−1σ ({τi, si})
N−1σ = eΓσ −G0σ
(eΓσ − 1
)
eΓσ = diag(eγσs1 , . . . , eγσsk)
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M-I transition in the 2D Hubbard model
Hubbard model with nn hopping t, nnn hopping t’=0 (bandwidth 8t)
DMFT: approximate momentum-dependence of the self-energy
DCA: ``tiling” of the Brillouin zone
Σ(p, ω) =∑
a
φa(p)Σa(ω)
H =∑
p,α
εpc†p,αcp,α + U
∑
i
ni,↑ni,↓ εp = −2t(cos(px) + cos(py))
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M-I transition in the 2D Hubbard model
Doping the insulator produces electron/hole pockets
8-site cluster has a ``tile” at the expected position of the pockets
8-site DCA-result at U/t=7: first 8% of dopants go into the B sector
BC
0.5
0.51
0.52
0.53
0.54
0.55
0.56
0 0.2 0.4 0.6 0.8 1 1.2 1.4
n
!/t
C
B
!t=40, B!t=40, C!t=20, B!t=20, C
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M-I transition in the 2D Hubbard model
Doping the insulator produces electron/hole pockets
8-site cluster has a ``tile” at the expected position of the pockets
8-site DCA-result at U/t=7: first 8% of dopants go into the B sector
Gull et al., arXiv (2008)
0.5
0.51
0.52
0.53
0.54
0.55
0.56
0 0.2 0.4 0.6 0.8 1 1.2 1.4
n
!/t
C
B
!t=40, B!t=40, C!t=20, B!t=20, C
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M-I transition in the 2D Hubbard model
Doping the insulator produces electron/hole pockets
8-site cluster has a ``tile” at the expected position of the pockets
8-site DCA-result at U/t=7: first 8% of dopants go into the B sector
Gull et al., arXiv (2008)
0.5
0.51
0.52
0.53
0.54
0.55
0.56
0 0.2 0.4 0.6 0.8 1 1.2 1.4
n
!/t
C
B
!t=40, B!t=40, C!t=20, B!t=20, C
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M-I transition in the 2D Hubbard model
Doping the insulator produces electron/hole pockets
8-site cluster has a ``tile” at the expected position of the pockets
8-site DCA-result at U/t=7: first 8% of dopants go into the B sector
0.5
0.51
0.52
0.53
0.54
0.55
0.56
0 0.2 0.4 0.6 0.8 1 1.2 1.4
n
!/t
C
B
!t=40, B!t=40, C!t=20, B!t=20, C
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M-I transition in the 2D Hubbard model
Doping the insulator produces electron/hole pockets
8-site cluster has a ``tile” at the expected position of the pockets
8-site DCA-result at U/t=7: first 8% of dopants go into the B sector
Assuming an ellipsoidal shape for the pocket, we can estimate the aspect ratio
b
a≈ 1
10b
a
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Hybridization expansion
Impurity model given by
Expand partition function into powers of the hybridization term
Trace over bath degrees of freedom yields determinant of hybridization functions F
Werner et al., PRL (2006)Werner & Millis, RPB (2006)
Haule, PRB (2007)
Trbath[. . .] =∏
σ
det M−1σ , M−1
σ (i, j) = Fσ(τ (c)i − τ (c†)
j )
Z =∑
k
12k!
∫dτ1 . . .
∫dτ2kTr
[Te−β(Hloc+Hbath)Hhyb(τ1) . . .Hhyb(τ2k)
]
Fσ(−iωn) =∑
p
|tσp |2
iωn − εp
H = Hloc + Hbath + Hhyb
Hloc = Un↑n↓ − µ(n↑ + n↓)
Hhyb =∑
p,σ
tσpc†σap,σ + h.c.
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Hybridization expansion
Monte Carlo configurations consist of segments for spin up and down
Monte Carlo updates: random insertion/removal of (anti-)segments
Weight of a segment configuration:
Determinant of a k x k matrix resums k! diagrams
Werner et al., PRL (2006)Werner & Millis, PRB (2006)
Haule, PRB (2007)
det
(Fσ(τ (c)
1 − τ (c†)1 ) Fσ(τ (c)
1 − τ (c†)2 )
Fσ(τ (c)2 − τ (c†)
1 ) Fσ(τ (c)2 − τ (c†)
2 )
)
w(τσ(c)1 , τσ(c†)
1 ; . . . ; τσ(c)kσ
, τσ(c†)kσ
)= e−Uloverlap+µ(l↑+l↓)
︸ ︷︷ ︸Trimp[...]
∏
σ
det M−1σ︸ ︷︷ ︸
Trbath[...]
dτ2kσ
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Hybridization expansion
Monte Carlo configurations consist of segments for spin up and down
Monte Carlo updates: random insertion/removal of (anti-)segments
Weight of a segment configuration:
Determinant of a k x k matrix resums k! diagrams
Werner et al., PRL (2006)Werner & Millis, PRB (2006)
Haule, PRB (2007)
det
(Fσ(τ (c)
1 − τ (c†)1 ) Fσ(τ (c)
1 − τ (c†)2 )
Fσ(τ (c)2 − τ (c†)
1 ) Fσ(τ (c)2 − τ (c†)
2 )
)
w(τσ(c)1 , τσ(c†)
1 ; . . . ; τσ(c)kσ
, τσ(c†)kσ
)= e−Uloverlap+µ(l↑+l↓)
︸ ︷︷ ︸Trimp[...]
∏
σ
det M−1σ︸ ︷︷ ︸
Trbath[...]
dτ2kσ
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Hybridization expansion
Monte Carlo configurations consist of segments for spin up and down
Monte Carlo updates: random insertion/removal of (anti-)segments
Weight of a segment configuration:
Determinant of a k x k matrix resums k! diagrams
Werner et al., PRL (2006)Werner & Millis, PRB (2006)
Haule, PRB (2007)
det
(Fσ(τ (c)
1 − τ (c†)1 ) Fσ(τ (c)
1 − τ (c†)2 )
Fσ(τ (c)2 − τ (c†)
1 ) Fσ(τ (c)2 − τ (c†)
2 )
)
w(τσ(c)1 , τσ(c†)
1 ; . . . ; τσ(c)kσ
, τσ(c†)kσ
)= e−Uloverlap+µ(l↑+l↓)
︸ ︷︷ ︸Trimp[...]
∏
σ
det M−1σ︸ ︷︷ ︸
Trbath[...]
dτ2kσ
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Hybridization expansion
Monte Carlo configurations consist of segments for spin up and down
Monte Carlo updates: random insertion/removal of (anti-)segments
Weight of a segment configuration:
Determinant of a k x k matrix resums k! diagrams
Werner et al., PRL (2006)Werner & Millis, PRB (2006)
Haule, PRB (2007)
det
(Fσ(τ (c)
1 − τ (c†)1 ) Fσ(τ (c)
1 − τ (c†)2 )
Fσ(τ (c)2 − τ (c†)
1 ) Fσ(τ (c)2 − τ (c†)
2 )
)
w(τσ(c)1 , τσ(c†)
1 ; . . . ; τσ(c)kσ
, τσ(c†)kσ
)= e−Uloverlap+µ(l↑+l↓)
︸ ︷︷ ︸Trimp[...]
∏
σ
det M−1σ︸ ︷︷ ︸
Trbath[...]
dτ2kσ
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Hybridization expansion
Monte Carlo configurations consist of segments for spin up and down
Monte Carlo updates: random insertion/removal of (anti-)segments
Weight of a segment configuration:
Determinant of a k x k matrix resums k! diagrams
Werner et al., PRL (2006)Werner & Millis, PRB (2006)
Haule, PRB (2007)
det
(Fσ(τ (c)
1 − τ (c†)1 ) Fσ(τ (c)
1 − τ (c†)2 )
Fσ(τ (c)2 − τ (c†)
1 ) Fσ(τ (c)2 − τ (c†)
2 )
)
w(τσ(c)1 , τσ(c†)
1 ; . . . ; τσ(c)kσ
, τσ(c†)kσ
)= e−Uloverlap+µ(l↑+l↓)
︸ ︷︷ ︸Trimp[...]
∏
σ
det M−1σ︸ ︷︷ ︸
Trbath[...]
dτ2kσ
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Spin freezing transition in a 3-orbital model
1 site, 3 degenerate orbitals (semi-circular DOS, bandwidth 4t)
Captures essential physics of SrRuO3
Similar models for other transition metal oxides, actinide compounds, Fe / Ni based superconductors, ...
Hloc = −∑
α,σ
µnα,σ +∑
α
Unα,↑nα,↓
+∑
α>β,σ
U ′nα,σnβ,−σ + (U ′ − J)nα,σnβ,σ
−∑
α%=β
J(ψ†α,↓ψ
†β,↑ψβ,↓ψα,↑ + ψ†
β,↑ψ†β,↓ψα,↑ψα,↓ + h.c.)
Werner et al., PRL (2008)
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Spin freezing transition in a 3-orbital model
Phase diagram for
Mott insulating ``lobes” with 1, 2, 3, (4, 5) electrons
Werner et al., PRL (2008)
U ′ = U = 2J, J/U = 1/6,βt = 50
0
2
4
6
8
10
12
14
16
0 0.5 1 1.5 2 2.5 3
U/t
n
Mott insulator (!t=50)
0
2
4
6
8
10
12
14
16
-5 0 5 10 15 20 25 30 35 40
U/t
µ/t
0 1 2 3
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Spin freezing transition in a 3-orbital model
Phase diagram for
Mott insulating ``lobes” with 1, 2, 3, (4, 5) electrons
In the metallic phase: transition from Fermi liquid to ``spin glass”
Werner et al., PRL (2008)
U ′ = U = 2J, J/U = 1/6,βt = 50
0
2
4
6
8
10
12
14
16
-5 0 5 10 15 20 25 30 35 40
U/t
µ/t
0 1 2 3
glass transition
0
2
4
6
8
10
12
14
16
0 0.5 1 1.5 2 2.5 3
U/t
n
Fermi liquidfrozenmoment
glass transitionMott insulator (!t=50)
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Spin freezing transition in a 3-orbital model
Phase diagram for
Critical exponents associated with the transition can be seen in a wide quantum critical regime
e. g. non Fermi-liquid self-energy
Werner et al., PRL (2008)
U ′ = U = 2J, J/U = 1/6,βt = 50
0
2
4
6
8
10
12
14
16
-5 0 5 10 15 20 25 30 35 40
U/t
µ/t
0 1 2 3
glass transition
0
2
4
6
8
10
12
14
16
0 0.5 1 1.5 2 2.5 3
U/t
n
Fermi liquidfrozenmoment
glass transitionMott insulator (!t=50)
ImΣ/t ∼ (iωn/t)α, α ≈ 0.5
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Spin freezing transition in a 3-orbital model
A self-energy with frequency dependence implies an optical conductivity
Werner et al., PRL (2008)
Σ(ω) ∼ ω1/2
σ(ω) ∼ 1/ω1/2
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Real-time formalism
Quantum dot coupled to two infinite leads
Initial preparation of the dot:Non-interacting leads: (DOS, Fermi distribution function)Level broadening:
Muehlbacher & Rabani (2008)Schmidt et al. (2008)
Schiro & Fabrizio (2008)Werner et al. (2008)
Goldhaber-Gordon (1998)
ρ0,dot
ρ0,leads
Γα(ω) = π∑
p
|V αp |2δ(ω − εα
p )
H = Hdot + Hleads + Hmix
Hdot = εd(nd↑ + nd↓) + Und↑nd↓
Hleads =∑
α=L,R
∑
pσ
(εαpσ − µα
)aα†
pσaαpσ
Hmix =∑
α=L,R
∑
p,σ
(V α
p aα†pσdσ + h.c.
)
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Real-time formalism
Quantum dot coupled to two infinite leads
Initial preparation of the dot:Non-interacting leads: (DOS, Fermi distribution function)Level broadening:
Muehlbacher & Rabani (2008)Schmidt et al. (2008)
Schiro & Fabrizio (2008)Werner et al. (2008)
Goldhaber-Gordon (1998)
ρ0,dot
ρ0,leads
µL
µR
µRεd
Vp Vpεp εp
Γα(ω) = π∑
p
|V αp |2δ(ω − εα
p )
H = Hdot + Hleads + Hmix
Hdot = εd(nd↑ + nd↓) + Und↑nd↓
Hleads =∑
α=L,R
∑
pσ
(εαpσ − µα
)aα†
pσaαpσ
Hmix =∑
α=L,R
∑
p,σ
(V α
p aα†pσdσ + h.c.
)
U
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Real-time formalism
Interaction picture
``Keldysh contour”
Expand time evolution operators in powers of
Muehlbacher & Rabani (2008)Schmidt et al. (2008)
Schiro & Fabrizio (2008)Werner et al. (2008)
ρ0 O
0 t
e−iHt
eiHt
H2
H = H1 + H2, O(s) = eisH1Oe−isH1
〈O(t)〉 = Tr[ρ0e
iHtOe−iHt]
= Tr[ρ0
(T̃ ei
R t0 dsH2(s)
)O(t)
(Te−i
R t0 dsH2(s
′))]
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Real-time formalism
Interaction picture
``Keldysh contour”
Expand time evolution operators in powers of
Muehlbacher & Rabani (2008)Schmidt et al. (2008)
Schiro & Fabrizio (2008)Werner et al. (2008)
ρ0 O
0 t
H2
H = H1 + H2, O(s) = eisH1Oe−isH1
〈O(t)〉 = Tr[ρ0e
iHtOe−iHt]
= Tr[ρ0
(T̃ ei
R t0 dsH2(s)
)O(t)
(Te−i
R t0 dsH2(s
′))]
iH2
−iH2
iH2
−iH2−iH2
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Weak-coupling expansion
Configuration space: all possible spin configurations on the Keldysh contour
Weight: analogous to imaginary-time CT-AUX with
Werner, Oka & Millis, PRB (2009)
G0,σ(t′K , t′′K) ={
G<0,σ(t′, t′′) t′K < t′′K
G>0,σ(t′, t′′) t′K ≥ t′′K
G</>0 (t′, t′′) = ±i
∫dω
2πe−iω(t′−t′′)
∑α=L,R Γα
(1∓ tanh
(ω−µα
2T
))
(ω − εd − U/2)2 + Γ2
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Weak-coupling expansion
Configuration space: all possible spin configurations on the Keldysh contour
Weight: analogous to imaginary-time CT-AUX with
G0,σ(t′K , t′′K) ={
G<0,σ(t′, t′′) t′K < t′′K
G>0,σ(t′, t′′) t′K ≥ t′′K
G</>0 (t′, t′′) = ±i
∫dω
2πe−iω(t′−t′′)
∑α=L,R Γα
(1∓ tanh
(ω−µα
2T
))
(ω − εd − U/2)2 + Γ2
∑
p
Vpa†pσdσ
current
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Monte Carlo sampling: random insertion/removal of spins
Current measurement:
I = −2Im∑
σ
∑
c
wIσc = −2Im
∑
σ
[⟨wIσc
|wc|
⟩
|wc|
1〈φc〉|wc|
]
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Monte Carlo sampling: random insertion/removal of spins
Current measurement:
I = −2Im∑
σ
∑
c
wIσc = −2Im
∑
σ
[⟨wIσc
|wc|
⟩
|wc|
1〈φc〉|wc|
]
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Monte Carlo sampling: random insertion/removal of spins
Current measurement:
I = −2Im∑
σ
∑
c
wIσc = −2Im
∑
σ
[⟨wIσc
|wc|
⟩
|wc|
1〈φc〉|wc|
]
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Monte Carlo sampling: random insertion/removal of spins
Current measurement:
I = −2Im∑
σ
∑
c
wIσc = −2Im
∑
σ
[⟨wIσc
|wc|
⟩
|wc|
1〈φc〉|wc|
]
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Monte Carlo sampling: random insertion/removal of spins
Current measurement:
I = −2Im∑
σ
∑
c
wIσc = −2Im
∑
σ
[⟨wIσc
|wc|
⟩
|wc|
1〈φc〉|wc|
]
Werner, Oka & Millis, PRB (2009)
![Page 39: Diagrammatic Monte Carlo simulation of quantum impurity modelshelper.ipam.ucla.edu/publications/qs2009/qs2009_8065.pdf · 2009. 2. 6. · Diagrammatic Monte Carlo simulation of quantum](https://reader036.fdocuments.in/reader036/viewer/2022070204/60f3f7e34265de1b8a6b3e33/html5/thumbnails/39.jpg)
Weak-coupling expansion
Monte Carlo sampling: random insertion/removal of spins
Current measurement:
I = −2Im∑
σ
∑
c
wIσc = −2Im
∑
σ
[⟨wIσc
|wc|
⟩
|wc|
1〈φc〉|wc|
]
Werner, Oka & Millis, PRB (2009)
![Page 40: Diagrammatic Monte Carlo simulation of quantum impurity modelshelper.ipam.ucla.edu/publications/qs2009/qs2009_8065.pdf · 2009. 2. 6. · Diagrammatic Monte Carlo simulation of quantum](https://reader036.fdocuments.in/reader036/viewer/2022070204/60f3f7e34265de1b8a6b3e33/html5/thumbnails/40.jpg)
Weak-coupling expansion
Interaction and voltage dependence of the current
Interaction suppresses the currentCorrection largest for 4th order perturbation theory by Fujii & Ueda identical to MC for
V ≈ U
0.56
0.58
0.6
0.62
0.64
0.66
0.68
0.7
0.72
0.74
0 0.5 1 1.5 2 2.5 3
I/!
t!
U/!=2
U/!=3
-0.14
-0.12
-0.1
-0.08
-0.06
-0.04
-0.02
0
0 2 4 6 8 10
(I(U
)-I(
0))
/!
V/!
U/!=2U/!=3
U = 2Γ
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Interaction and voltage dependence of the double occupancy
Convergence to steady state faster for larger voltage bias
0.19
0.2
0.21
0.22
0.23
0.24
0.25
0 0.5 1 1.5 2 2.5 3
double
occupancy
t!
V/!=0V/!=1V/!=2V/!=3V/!=4
0.17
0.18
0.19
0.2
0.21
0.22
0.23
0.24
0.25
0 2 4 6 8 10
ste
ady s
tate
double
occupancy
V/!
U/!=2U/!=3U = 2Γ
Werner, Oka & Millis, PRB (2009)
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Weak-coupling expansion
Non-equilibrium DMFTDynamics of the Hubbard model after a ``quantum quench” Eckstein and Werner (work in progress)
0 0.5 1 1.5 2 2.5 3 0 0.5 1 1.5 2 2.5 3
-0.5-0.4-0.3-0.2-0.1
0 0.1 0.2 0.3 0.4 0.5
"G_u5t3_1" u 2:4:6"G_u5t3_2" u 2:4:6"G_u5t3_9" u 2:4:6
0 0.5 1 1.5 2 2.5 3 0 0.5 1 1.5 2 2.5 3
-0.3-0.2-0.1
0 0.1 0.2 0.3 0.4 0.5 0.6
"G_u5t3_1" u 2:4:8"G_u5t3_2" u 2:4:8"G_u5t3_9" u 2:4:8
ReG(t, t′)
ImG(t, t′)
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Weak-coupling expansion
Non-equilibrium DMFTDynamics of the Hubbard model after a ``quantum quench” Eckstein and Werner (work in progress)
0
0.2
0.4
0.6
0.8
1
0 0.2 0.4 0.6 0.8 1 1.2 1.4
n k
t
epsk=-2 ...epsk=2
-2-1.5-1-0.5 0 0.5 1 1.5 2 0 0.2 0.4 0.6 0.8 1 1.2 1.4
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
nk
epsk
t
nk
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Configuration space: all possible segment configurations on the (doubled) Keldysh contour
Hybridization matrix becomes
Monte Carlo sampling: random insertions/removals of segments
Hybridization expansionMuehlbacher & Rabani (2008)
Schmidt et al. (2008)Schiro & Fabrizio (2008)
Werner et al. (2008)
Σ<(t1 − t′1) Σ<(t2 − t′1) . . .Σ>(t1 − t′2) Σ<(t2 − t′2) . . .. . . . . . . . .
U0 ! ! 02!+! !0
t0
"0
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Configuration space: all possible segment configurations on the (doubled) Keldysh contour
Hybridization matrix becomes
Monte Carlo sampling: random insertions/removals of segments
Hybridization expansionMuehlbacher & Rabani (2008)
Schmidt et al. (2008)Schiro & Fabrizio (2008)
Werner et al. (2008)
Σ<(t1 − t′1) Σ<(t2 − t′1) . . .Σ>(t1 − t′2) Σ<(t2 − t′2) . . .. . . . . . . . .
0
t0
!
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depends on the DOS and voltage bias
soft cutoff:
hard cutoff:
Hybridization expansionMuehlbacher & Rabani (2008)
Schmidt et al. (2008)Schiro & Fabrizio (2008)
Werner et al. (2008)
Σ<,>
!! µ
µL
R
"2#c
Lµ
$#c
#c
µR
Σ<,>soft (t) = Γ
cos(V2 )
β sinh(πβ (t± i/ωc))
Σ<,>hard(t) = Γ
(cos(V
2 t)β sinh(π
β t)− e±iωct
ν sinh(πν t)
)
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Initial state: dot decoupled from the leads
Time evolution of the left, right and average current ( )
Initially, electrons rush to the dot from both leads; after a ``steady state” is established with
Hybridization expansionMuehlbacher & Rabani (2008)
Schmidt et al. (2008)Schiro & Fabrizio (2008)
Werner et al. (2008)
-1.4
-1.2
-1
-0.8
-0.6
-0.4
-0.2
0
0.2
0.4
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6
curr
ent/!
t!
IL=-IR, V/!=0IL, V/!=5
-IR, V/!=5-2.5
-2
-1.5
-1
-0.5
0
0.5
1
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6
curr
ent/!
t!
dn/dt=IL-IR, V/!=0dn/dt=IL-IL, V/!=5
2I=IL+IR, V/!=5
U/Γ = 8
tΓ ! 2IL = −IR
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Current-Voltage characteristic of a strongly interacting dot ( ) measured at
Is close enough to steady state ?Probably not for small voltage bias
Hybridization expansionMuehlbacher & Rabani (2008)
Schmidt et al. (2008)Schiro & Fabrizio (2008)
Werner et al. (2008)
U/Γ = 8
tΓ = 1, 1.25
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0 0.2 0.4 0.6 0.8 1 1.2 1.4
I/!
t!
V/!=109
8
7
6
5
4
3
2
1
tΓ = 1, 1.25
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 2 4 6 8 10 12 14 16
I/!
V/!
U/!=0
4
6
8
10
12
14
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Comparison to ``fixed gap calculation” and 4th order perturbation theory
Hybridization expansionMuehlbacher & Rabani (2008)
Schmidt et al. (2008)Schiro & Fabrizio (2008)
Werner et al. (2008)
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 2 4 6 8 10 12 14 16
I/!
V/!
U/!=0
46
8
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 2 4 6 8 10 12 14 16
I/!
V/!
U/!=0
8
12
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Perturbation order: weak-coupling (left), hyb-expansion (right)
Weak-coupling: restricted to small U, but can reach steady stateHybridization expansion: cannot quite reach steady state for U>0, requires finite bandwidth, but can treat strong interactionsBoth: sign problem which grows exponentially with time
(Dis)advantages of the two approaches
1e-05
0.0001
0.001
0.01
0.1
1
0 2 4 6 8 10
pro
babili
ty
perturbation order
U/!=2U/!=3U/!=4
1e-05
0.0001
0.001
0.01
0.1
1
0 2 4 6 8 10
pro
babili
ty
perturbation order
U/!=0U/!=5
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Summary and Conclusions
Diagrammatic QMC impurity solvers Enable efficient DMFT simulations of fermionic lattice modelsWeak-coupling solver scales favorably with number of sites/orbitals: ideal for large impurity clustersHybridization expansion allows to treat multi-orbital models with complicated interactions
Keldysh implementation of diagrammatic QMCEnables the study of transport and relaxation dynamicsSign problem prevents the simulation of long time intervalsImpurity solver for non-equilibrium DMFT