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Elias Assmann
Vienna University of Technology, Institute for Solid State Physics WIEN2013@PSU, Aug 14
ci cj + U
i
ni ni
U
hopping t (kinetic energy) interaction U
ci cj + U
i
ni ni
U
hopping t (kinetic energy) interaction U
multi-band generalization: U n n
ijkl
Uijkl ci cj cl ck
+ +
isolated t 1 manifold 2g
DOS
-5
0 [eV]
10
Outline
Preliminaries LDA+U, EECE Orbital-Dependent Potentials LDA + Coulomb Repulsion U On-Site Hybrid/Hartree-Fock Wannier Functions and DMFT
E = ELDA +
1 U 2 i=j
ni nj
1 U N(N 1) 2
LDA+U: Effects
E = ELDA + 1 U 2
i=j
1 ni nj 2 U N(N 1)
orbital energies i =
E ni
= LDA + U (1/ 2 ni ) i
Mott insulators)
LDA+U: Practicalities
conceptually simple, computationally cheap ambiguities in practice: U values?
constrained LDA
enforce occupation of target orbital U Etot
[Madsen and Novk, wien2k.at]
double-counting correction
1 ) 0 around mean-eld, 2 UN(N n metallic or less strongly correlated [Czy zyk and Sawatzky, PRB 1994]
1 UN(N 1) 2
runsp -orb
lapw0 orb lapw1 -orb lapw2 lapwdm lcore mixer -orb -up,dn -up,dn -up,dn -up,dn -up,dn
lapwdm density matrix nij = ni nj (case.dmatup,dn) orb LDA+U potential (case.vorbup,dn) lapw1 -orb includes LDA+U potential
runsp -orb
lapw0 orb lapw1 -orb lapw2 lapwdm lcore mixer -orb -up,dn -up,dn -up,dn -up,dn -up,dn
lapwdm density matrix nij = ni nj (case.dmatup,dn) orb LDA+U potential (case.vorbup,dn) lapw1 -orb includes LDA+U potential
case.indm[c]
-9. 1 2 1 0 0 2 Emin [Ry] #atoms atom, #l, l mode
case.inorb
1 1 0 mode, #atoms, ipr PRATT 1.0 mixing 2 1 2 atom, #l, l 1 double-counting 0.26 0.00 U,J [Ry] (Ueff=U-J)
LDA+U: SrVO3
LDA LDA+U t2g
DOS
-5
0 [eV]
10
lapwdm density matrix nij = ni nj (case.dmatup,dn) lapw2, lapw0, orb EECE potential (case.vorbup,dn) lapw1 -orb includes EECE potential
lapw0 lapw1 -orb lapw2 lcore lapwdm lapw2 -eece lapw0 -eece orb mixer -eece
lapwdm density matrix nij = ni nj (case.dmatup,dn) lapw2, lapw0, orb EECE potential (case.vorbup,dn) lapw1 -orb includes EECE potential
lapw0 lapw1 -orb lapw2 lcore lapwdm lapw2 -eece lapw0 -eece orb mixer -eece
case.ineece
-9.0 2 1 HYBR 0.25 1 2 Emin [Ry], #atoms iatom nlorb lorb HYBR/EECE mode
case.inorb, case.indm[c]
(generated automatically)
EECE: SrVO3
LDA EECE t2g
DOS
-5
0 [eV]
10
Outline
Preliminaries LDA+U, EECE Orbital-Dependent Potentials Wannier Functions and DMFT Maximally Localized Wannier Functions Wannier90 Wien2Wannier Dynamical Mean-Field Theory at a Glance
Wannier Functions
Fourier transforms of
dk eikR | nk
Wannier Functions
Fourier transforms of
dk eikR | nk
gauge freedom:
| w nR =
V (2 ) BZ
from Marzari et al.
dk
m
eikR Umn (k ) | mk
MLWF
Disentanglement
selection determines I
minimize also I
MLWF: Applications
Wannier interpolation K G
F 1
wannier90
case.win
num_bands num_wann num_iter num_print_cycles dis_froz_min dis_froz_max = 3 = 3 = 1000 = 100 = 7. = 9.
case.wout
Final State WF centre and spread 1 WF centre and spread 2 WF centre and spread 3 Sum of centres and spread ... ... ... ...
bands_plot_project = 1
wien2wannier
case.w2win
BOTH 21 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 23 3 -2 2 -1 1 -1 1 min band, max band LJMAX, #Wannier functions #terms 0.00000000 0.70710677 atom, L, M, coeff 0.00000000 -0.70710677 0.00000000 0.00000000 0.70710677 -0.70710677 0.70710677 0.70710677 0.00000000 0.00000000
normal SCF run converged density, band structure prepare_w2wdir.sh, init_w2w: prepare input les x lapw1 -options eigenvectors on full k-mesh w2w case overlap umk |unk shift_energy case wannier90.x case U(k )
wien2wannier Features
spin-polarized cases, spin-orbit coupling any functional, LAPW, APW+LO basis disentanglement plotting: interface to XCrysDen / VESTA woptic: optical conductivity with Wannier functions
()
k ,
f ()f (+)
tr VA(k , + )VA(k , )
() (DMFT)
LDA+DMFT
LDA
realistic calculations fails for strong correlations
model Hamiltonians
simplied, abstract model full correlations
LDA+DMFT
LDA
realistic calculations fails for strong correlations
model Hamiltonians
simplied, abstract model full correlations
LDA+DMFT
realistic calculation including most important correlation effects
Held, Adv. Phys. 56, 829 (2007) Kotliar et al., Rev. Mod. Phys. 78, 865 (2006)
Correlation Regimes
W : bandwidth, t
lattice model
e hop between sites local repulsion (screened)
lattice model
e
impurity model
one interacting site non-interacting bath
lattice model
e
impurity model
one interacting site non-interacting bath
experiment: Makino et al., PRB 58, 4348 (1997) DMFT: Philipp Wissgott
W)
basis: Ylm
computationally cheap
LDA+DMFT
spectral density functional theory
many-body physics
(or similar)
whole U/ W range sophisticated, expensive