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LDA/GGA has problems with strongly correlated systems
localized orbitals (3d,4f )
explicitly add “Coulomb interaction”

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Elias Assmann

Vienna University of Technology, Institute for Solid State Physics WIEN2013@PSU, Aug 14

localized orbitals (3d, 4f )

1

insulators

correlated metals partially-lled bands Wannier functions as basis

single-band Hubbard model: t H = t

i j

ci cj + U

i

ni ni

U

hopping t (kinetic energy) interaction U

single-band Hubbard model: t H = t

i j

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

+ +

correlated metal cubic perovskite

VO octahedra 6

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

split states into

delocalized LDA localized LDA+U (usually, d or f states)

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

creates / enlarges gaps ( breaks symmetries (

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

must be spin-polarized

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

must be spin-polarized

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

split states as in LDA+U sel , sel Whats in a name?

exact exchange for correlated electrons on-site hybrid/Hartree-Fock vs. full hybrid

on-site hybrid

on-site Hartree-Fock

[Novk et al. Phys. Stat. Sol. B 243, 563 (2006)] [Tran, Blaha, Schwarz, and Novk, Phys. Rev. B 74, 155108 (2006)]

runsp -eece

must be spin-polarized

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

runsp -eece

must be spin-polarized

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

BZ

dk eikR | nk

Wannier Functions

Fourier transforms of

BZ

dk eikR | nk

gauge freedom:

| w nR =

V (2 ) BZ

from Marzari et al.

dk

m

eikR Umn (k ) | mk

MLWF

wannier90 computes U(k ) in this way

[Marzari et al., Rev. Mod. Phys. 84, 1419 (2012)] http://wannier.org

[Kune s, Wissgott et al., Comp. Phys. Commun. 181, 1888] http://www.wien2k.at/reg_user/unsupported/wien2wannier/

Disentanglement

V (k ) J(k ) N

selection determines I

minimize also I

MLWF: Applications

Oleg Rubels talk (tomorrow, 10:30)

Wannier interpolation K G

Wannier functions as basis functions

tight-binding model H(k ) = U+ (k ) (k ) U(k )

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

U U t U U U U

lattice model

e hop between sites local repulsion (screened)

U U t U U U U U

lattice model

e

impurity model

one interacting site non-interacting bath

U U t U U U U DMFT U

lattice model

e

impurity model

one interacting site non-interacting bath

lattice model impurity model self-energy ()

Georges et al., RMP 1996, Kotliar & Vollhardt, Phys. Today 2004

DMFT basis: 3 degenerate t2g Wannier functions U = 5.05 eV, T = 1160 K

DMFT(QMC) has nite T low T is hard (sign problem)

experiment: Makino et al., PRB 58, 4348 (1997) DMFT: Philipp Wissgott

LDA+U, EECE

density functionals

single-particle model

W)

basis: Ylm

computationally cheap

LDA+DMFT

spectral density functional theory

many-body physics

(or similar)

whole U/ W range sophisticated, expensive

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