Abstract
This chapter aims at a pedagogical introduction to theoretical approaches of strongly correlated materials based on dynamical mean-field theory (DMFT) and its extensions. The goal of this theoretical construction is to retain the many-body aspects of local atomic physics within the extended solid. After introducing the main concept at the level of the Hubbard model, we briefly review the theoretical insights into the Mott metal-insulator transition that DMFT provides. We then describe realistic extensions of this approach which combine the accuracy of first-principle Density-Functional Theory with the treatment of local many-body effects within DMFT. We further provide an elementary discussion of the continuous-time Quantum Monte Carlo schemes for the numerical solution of the DMFT effective quantum impurity problem. Finally, the effects of short-range non-local correlations within cluster extensions of the DMFT scheme, as well as long-range fluctuations within the fully renormalized dual-fermion perturbation scheme are discussed extensively.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Notes
- 1.
In the notation of Sect. 4.2 N should then be replaced the number of clusters \(N/N_{\rm{c}}\) and the momentum \({{\mathbf{k}}}\) should be identified with the superlattice momentum \(\tilde{\user2{k}}.\)
References
Prange, R.E., Girvin, S.M.: The Quantum Hall Effect. Springer, New York (1997)
Stewart, G.R.: Heavy-fermion systems. Rev. Mod. Phys. 56, 755 (1984)
Löhneysen, H.V., Rosch, A., Vojta, M., Wölfle, P.: Fermi-liquid instabilities at magnetic quantum phase transitions. Rev. Mod. Phys. 79, 1015 (2007)
Hewson, A.C.: The Kondo Problem to Heavy Fermions. Cambridge University Press, Cambridge (1993)
Anderson, P.W.: The Theory of Superconductivity in High- \(T_c \) Cuprates. Princeton University Press, Princeton (1997)
Scalapino, D.J.: The case for \(d_{x^2-y^2}\) pairing in the cuprate superconductors. Phys. Rep 250, 329 (1995)
Biermann, S., Poteryaev, A., Lichtenstein, A.I., Georges, A.: Dynamical singlets and correlation-assisted Peierls transition in \({\hbox{VO}}_2\). Phys. Rev. Lett. 94, 026404 (2005)
Kamihara, Y., Watanabe, T., Hirano, M., Hosono, H.: Iron-Based Layered Superconductor La \({\rm O}_{1-x} {\hbox{F}}_x\)FeAs (x =0.05-0.12) with \(T_{c} = 26 {\hbox{K}}\). J. Am. Chem. Soc. 130, 3296 (2008)
Imada, M., Fujimori, A., Tokura, Y.: Metal-insulator transitions. Rev. Mod. Phys. 70, 1039 (1998)
Anisimov, V.I., Zaanen, J., Andersen, O.K.: Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys. Rev. B 44, 943 (1991)
Aryasetiawan, F., Gunnarsson, O.: The GW method. Rep. Prog. Phys. 61, 237 (1998)
Kotliar, G., Savrasov, S.Y., Haule, K., Oudovenko, V.S., Parcollet, O., Marianetti, C.A.: Electronic structure calculations with dynamical mean-field theory. Rev. Mod. Phys. 78, 865 (2006)
Kotliar, G., Vollhardt, D.: Strongly correlated materials: insights from dynamical mean-field theory. Phys. Today 57, 53 (2004)
Georges, A., Kotliar, G., Krauth, W., Rozenberg, M.J.: Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions. Rev. Mod. Phys. 68, 13 (1996)
Mott, N.F.: Metal-Insulator Transitions. Taylor and Francis, London (1974)
Anisimov, V.I., Poteryaev, A.I., Korotin, M.A., Anokhin, A.O., Kotliar, G.: First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory. J. Phys.: Condens. Matter 9, 7359 (1997)
Lichtenstein, A.I., Katsnelson, M.I.: Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach. Phys. Rev. B 57, 6884 (1998)
Lichtenstein, A.I., Katsnelson, M.I., Kotliar, G.: Finite-temperature magnetism of transition metals: an ab initio dynamical mean-field theory. Phys. Rev. Lett. 87, 067205 (2001)
Lichtenstein, A.I., Katsnelson, M.I.: Antiferromagnetism and d-wave superconductivity in cuprates: a cluster dynamical mean-field theory. Phys. Rev. B 62, R9283 (2000)
Kotliar, G., Savrasov, S.Y., Pálsson, G., Biroli, G.: Cellular dynamical mean field approach to strongly correlated systems. Phys. Rev. Lett. 87, 186401 (2001)
Potthoff, M., Aichhorn, M., Dahnken, C.: Variational cluster approach to correlated electron systems in low dimensions. Phys. Rev. Lett. 91, 206402 (2003)
Maier, T., Jarrell, M., Pruschke, T., Hettler, M.H.: Quantum cluster theories. Rev. Mod. Phys. 77, 1027 (2005)
Irkhin, V.Y., Katanin, A.A., Katsnelson, M.I.: Robustness of the Van Hove scenario for high- \(T_{c} \) superconductors. Phys. Rev. Lett. 89, 076401 (2002)
Slezak, C., Jarrell, M., Maier, T., Deisz, J.: Multi-scale extensions to quantum cluster methods for strongly correlated electron systems. J. Phys.: Condens. Matter 21, 435604 (2009)
Toschi, A., Katanin, A.A., Held, K.: Dynamical vertex approximation: a step beyond dynamical mean-field theory. Phys. Rev. B 75, 045118 (2007)
Kusunose, H.: Influence of spatial correlations in strongly correlated electron systems: extension to dynamical mean field approximation. J. Phys. Soc. Jpn 75, 054713 (2006)
Georges, A., Kotliar, G.: Hubbard model in infinite dimensions. Phys. Rev. B 45, 6479 (1992)
Metzner, W., Vollhardt, D.: Correlated lattice fermions in \(d=\infty \) dimensions. Phys. Rev. Lett. 62, 324 (1989)
Georges, A.: In: Avella A., and Mancini F. (eds.) Lectures on the Physics of Highly Correlated Electron Systems VIII, American Institute of Physics (2004) (cond-mat/0403123)
Bulla, R., Costi, T.A., Pruschke, T.: Numerical renormalization group method for quantum impurity systems. Rev. Mod. Phys. 80, 395 (2008)
Kotliar, G.: Driving the electron over the edge. Science 302, 67 (2003)
Lechermann, F., Georges, A., Poteryaev, A., Biermann, S., Posternak, M., Yamasaki, A., Andersen, O.K.: Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials. Phys. Rev. B 74, 125120 (2006)
Amadon, B., Lechermann, F., Georges, A., Jollet, F., Wehling, T.O., Lichtenstein, A.I.: Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals. Phys. Rev. B 77, 205112 (2008)
Miyake, T., Aryasetiawan, F.: Screened Coulomb interaction in the maximally localized Wannier basis. Phys. Rev. B 77, 085122 (2008)
Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method. J. Phys.: Condens. Matter 9, 767 (1997)
Pruschke, T., Bulla, R.: Hund’s coupling and the metal-insulator transition in the two-band Hubbard model. Eur. Phys. J. B 44, 217 (2005)
Pourovskii, L.V., Delaney, K.T., Vande Walle, C.G., Spaldin, N.A, Georges, A.: Role of atomic multiplets in the electronic structure of rare-earth semiconductors and semimetals. Phys. Rev. Lett. 102, 096401 (2009)
Mo, S.-K., Denlinger, J.D., Kim, H.-D., Park, J.-H., Allen, J.W., Sekiyama, A., Yamasaki, A., Kadono, K., Suga, S., Saitoh, Y., Muro, T., Metcalf, P., Keller, G., Held, K., Eyert, V., Anisimov, V.I., Vollhardt, D.: Prominent quasiparticle peak in the photoemission spectrum of the metallic phase of \(\text{V}_2\text{O}_3\). Phys. Rev. Lett. 90, 186403 (2003)
Panaccione, G., Altarelli, M., Fondacaro, A., Georges, A., Huotari, S., Lacovig, P., Lichtenstein, A., Metcalf, P., Monaco, G., Offi, F., Paolasini, L., Poteryaev, A., Tjernberg, O., Sacchi, M.: Coherent peaks and minimal probing depth in photoemission spectroscopy of Mott-Hubbard systems. Phys. Rev. Lett. 97, 116401 (2006)
Haule, K., Shim, J.H., Kotliar, G.: Correlated electronic structure of \({\hbox{LaO}}_{1-x} \) \({\hbox{F}}_ {x} {\hbox{FeAs}}\). Phys. Rev. Lett. 100, 226402 (2008)
Haule, K., Kotliar, G.: Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund’s rule coupling. New J. Phys. 11, 025021 (2009)
Anisimov, V.I., Korotin, D.M., Korotin, M.A., Kozhevnikov, A.V., Kunes, J., Shorikov, A.O., Skornyakov, S.L., Streltsov, S.V.: Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories. J. Phys.: Condens. Matter 21, 075602 (2009)
Shorikov A.O., Korotin M.A., Streltsov S.V., Skornyakov S.L., Korotin D.M., Anisimov V.I.: Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study, JETP 108:121 (2009)
Anisimov, V.I., Korotin, D.M., Streltsov, S.V., Kozhevnikov, A.V., Kuneš, J., Shorikov, A.O., Korotin, M.A.: Coulomb parameter U and correlation strength in LaFeAsO. JETP Lett. 88, 729 (2008)
Aichhorn, M., Pourovskii, L., Vildosola, V., Ferrero, M., Parcollet, O., Miyake, T., Georges, A., Biermann, S.: Dynamical mean-field theory within an augmented plane-wave framework: assessing electronic correlations in the iron pnictide LaFeAsO. Phys. Rev. B 80, 085101 (2009)
Nakamura, K., Arita, R., Imada, M.: Ab initio Derivation of Low-Energy Model for Iron-Based Superconductors LaFeAsO and LaFePO. J. Phys. Soc. Jpn. 77, 093711 (2008)
Miyake, T., Pourovskii, L., Vildosola, V., Biermann, S., Georges, A.: d- and f-orbital correlations in the REFeAsO compounds. J. Phys. Soc. Jpn. 77, (Supp. c) 99 (2008)
Miyake, T., Nakamura, K., Arita, R., Imada, M.: Comparison of ab initio low-energy models for LaFePO, LaFeAsO, \(\text{BaFe}_ 2 \text{As}_ 2\), LiFeAs, FeSe, and FeTe, electron correlation and covalency. J. Phys. Soc. Jpn. 79, 044705 (2010)
Craco, L., Laad, M.S., and Leoni, S.: \(\alpha\)-FeSe as an orbital-selective incoherent metal: An LDA + DMFT study, arXiv:0910.3828, unpublished (2009).
Aichhorn, M., Biermann, S., Miyake, T., Georges, A., Imada, M.: Theoretical evidence for strong correlations and incoherent metallic state in FeSe. Phys. Rev. B 82, 064504 (2010)
Werner, P., Gull, E., Troyer, M., Millis, A.J.: Spin freezing transition and non-Fermi-liquid self-energy in a three-orbital model. Phys. Rev. Lett. 101, 166405 (2008)
Scalapino, D.J., Sugar, R.L.: Method for performing Monte Carlo calculations for systems with fermions. Phys. Rev. Lett. 46, 519 (1981)
Blankenbecler, R., Scalapino, D.J., Sugar, R.L.: Monte Carlo calculations of coupled boson-fermion systems I. Phys. Rev. D 24, 2278 (1981)
Hirsch, J.E.: Two-dimensional Hubbard model: numerical simulation study. Phys. Rev. B 31, 4403 (1985)
Hirsch, J.E., Fye, R.M.: Monte Carlo method for magnetic impurities in metals. Phys. Rev. Lett. 56, 2521 (1986)
Rubtsov, A.N., Savkin, V.V., Lichtenstein, A.I.: Continuous-time quantum Monte Carlo method for fermions. Phys. Rev. B 72, 035122 (2005)
Rubtsov, A.N., Lichtenstein, A.I.: Continuous-time quantum Monte Carlo method for fermions: beyond auxiliary field framework. JETP Lett. 80, 61 (2004)
Werner, P., Comanac, A., de’Medici, L., Troyer, M., Millis, A.J.: Continuous-time solver for quantum impurity models. Phys. Rev. Lett. 97, 076405 (2006)
Werner, P., Millis, A.J.: Hybridization expansion impurity solver: general formulation and application to Kondo lattice and two-orbital models. Phys. Rev. B 74, 155107 (2006)
Haule, K.: Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base. Phys. Rev. B 75, 155113 (2007)
Gull, E., Millis, A.J., Lichtenstein, A.I., Rubtsov, A.N., Troyer, M., and Werner, P.: Continuous-time Monte Carlo methods for quantum impurity models. Rev. Mod. Phys. 83, 349 (2011).
Gull, E., Werner, P., Millis, A., Troyer, M.: Performance analysis of continuous-time solvers for quantum impurity models. Phys. Rev. B 76, 235123 (2007)
Negele, J.W., Orland, H.: Quantum Many-Particle Systems. Westview Press, Boulder (1998)
Prokof’ev, N.V., Svistunov, B.V., Tupitsyn, I.S.: Exact quantum Monte Carlo process for the statistics of discrete systems. JETP Lett. 64, 911 (1996)
Yoo, J., Chandrasekharan, S., Kaul, R.K., Ullmo, D., Baranger, H.U.: On the sign problem in the Hirsch & Fye algorithm for impurity problems. J. Phys. A: Math. Gen. 38, 10307 (2005)
Gull E., Continuous-Time Quantum Monte Carlo Algorithms for Fermions. Ph.D. thesis, ETH Zurich (2008)
Läuchli, A.M., Werner, P.: Krylov implementation of the hybridization expansion impurity solver and application to 5-orbital models. Phys. Rev. B 80, 235117 (2009)
Poteryaev, A.I., Lichtenstein, A.I., Kotliar, G.: Nonlocal Coulomb interactions and metal-insulator transition in Ti2O3: a cluster LDA+ DMFT approach. Phys. Rev. Lett. 93, 086401 (2004)
Saha-Dasgupta, T., Lichtenstein, A., Hoinkis, M., Glawion, S., Sing, M., Claessen, R., Valenti, R.: Cluster dynamical mean-field calculations for TiOCl. New J. Phys. 9, 380 (2007)
Fuhrmann, A., Okamoto, S., Monien, H., Millis, A.J.: Fictive-impurity approach to dynamical mean-field theory: a strong-coupling investigation. Phys. Rev. B 75, 205118 (2007)
Okamoto, S., Millis, A.J., Monien, H., Fuhrmann, A.: Fictive impurity models: an alternative formulation of the cluster dynamical mean-field method. Phys. Rev. B 68, 195121 (2003)
Biroli, G., Kotliar, G.: Cluster methods for strongly correlated electron systems. Phys. Rev. B 65, 155112 (2002)
Potthoff, M.: Self-energy-functional approach to systems of correlated electrons. Eur. Phys. J. B 32, 429 (2003)
Schiller, A., Ingersent, K.: Systematic \(1/d\) corrections to the infinite-dimensional limit of correlated lattice electron models. Phys. Rev. Lett. 75, 113 (1995)
Sadovskii, M.V., Nekrasov, I.A., Kuchinskii, E.Z., Pruschke, T., Anisimov, V.I.: Pseudogaps in strongly correlated metals: a generalized dynamical mean-field theory approach. Phys. Rev. B 72, 155105 (2005)
Pairault, S., Sénéchal, D., Tremblay, A.-M.S.: Strong-coupling expansion for the Hubbard model. Phys. Rev. Lett. 80, 5389 (1998)
Pairault, S., Sénéchal, D., Tremblay, A.-M.: Strong-coupling perturbation theory of the Hubbard model. Eur. Phys. J. B 16, 85 (2000)
Sarker, S.K.: A new functional integral formalism for strongly correlated Fermi systems. J. Phys. C: Solid State Phys. 21, L667 (1988)
Stanescu, T.D., Kotliar, G.: Strong coupling theory for interacting lattice models. Phys. Rev. B 70, 205112 (2004)
Rubtsov, A.N.: Quality of the mean-field approximation: a low-order generalization yielding realistic critical indices for three-dimensional Ising-class systems. Phys. Rev. B 66, 052107 (2002)
Rubtsov A.N., Small parameter for lattice models with strong interaction, arXiv:cond-mat/0601333, unpublished (2006)
Rubtsov, A.N., Katsnelson, M.I., Lichtenstein, A.I.: Dual fermion approach to nonlocal correlations in the Hubbard model. Phys. Rev. B 77, 033101 (2008)
Hafermann, H.: Numerical Approaches to Spatial Correlations in Strongly Interacting Fermion Systems. Cuvillier Verlag, Göttingen (2010)
Schäfer, J., Schrupp, D., Rotenberg, E., Rossnagel, K., Koh, H., Blaha, P., Claessen, R.: Electronic quasiparticle renormalization on the spin wave energy scale. Phys. Rev. Lett. 92, 097205 (2004)
Eschrig, M., Norman, M.R: Neutron Resonance: Modeling photoemission and tunneling data in the superconducting state of \(\text{Bi}_2\text{Sr}_2\text{CaCu}_2\text{O}_{8+\delta} \). Phys. Rev. Lett. 85, 3261 (2000)
Schachinger, E., Tu, J.J., Carbotte, J.P.: Angle-resolved photoemission spectroscopy and optical renormalizations: phonons or spin fluctuations. Phys. Rev. B 67, 214508 (2003)
Claessen, R., Sing, M., Schwingenschlögl, U., Blaha, P., Dressel, M., Jacobsen, C.S.: Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ. Phys. Rev. Lett. 88, 096402 (2002)
Rubtsov, A.N., Katsnelson, M.I., Lichtenstein, A.I., Georges, A.: Dual fermion approach to the two-dimensional Hubbard model: antiferromagnetic fluctuations and Fermi arcs. Phys. Rev. B 79, 045133 (2009)
Baym, G., Kadanoff, L.P.: Conservation laws and correlation functions. Phys. Rev. 124, 287 (1961)
Abrikosov, A.A., Gor’kov, L.P., Dzyaloshinskii, I.E.: Methods of Quantum Field Theory in Statistical Physics. Pergamon Press, New York (1965)
Irkhin, V.Y., Katsnelson, M.I.: Current carriers in a quantum two-dimensional antiferromagnet. J. Phys.: Condens. Matter 3, 6439 (1991)
Park, H., Haule, K., Kotliar, G.: Cluster dynamical mean field theory of the mott transition. Phys. Rev. Lett. 101, 186403 (2008)
Macridin, A., Jarrell, M., Maier, T., Kent, P.R.C., D’Azevedo, E.: Pseudogap and antiferromagnetic correlations in the Hubbard Model. Phys. Rev. Lett. 97, 036401 (2006)
Ferrero, M., Cornaglia, P.S., Leo, L.D., Parcollet, O., Kotliar, G., Georges, A.: Valence bond dynamical mean-field theory of doped Mott insulators with nodal/antinodal differentiation. Eur. phys. Lett. 85, 57009 (2009)
Brener, S., Hafermann, H., Rubtsov, A.N., Katsnelson, M.I., Lichtenstein, A.I.: Dual fermion approach to susceptibility of correlated lattice fermions. Phys. Rev. B 77, 195105 (2008)
Li, G., Lee, H., Monien, H.: Determination of the lattice susceptibility within the dual fermion method. Phys. Rev. B 78, 195105 (2008)
Lee, H., Li, G., Monien, H.: Hubbard model on the triangular lattice using dynamical cluster approximation and dual fermion methods. Phys. Rev. B 78, 205117 (2008)
Hafermann, H., Kecker, M., Brener, S., Rubtsov, A.N., Katsnelson, M.I., Lichtenstein, A.I.: Dual fermion approach to high-temperature superconductivity. J. Supercond. Nov. Magn. 22, 45 (2009)
Hafermann, H., Brener, S., Rubtsov, A.N., Katsnelson, M.I., Lichtenstein, A.I.: Cluster dual fermion approach to nonlocal correlations. JETP Lett. 86, 677 (2007)
Hafermann, H., Li, G., Rubtsov, A.N., Katsnelson, M.I., Lichtenstein, A.I., Monien, H.: Efficient perturbation theory for quantum lattice models. Phys. Rev. Lett. 102, 206401 (2009)
Hafermann, H., Jung, C., Brener, S., Katsnelson, M.I., Rubtsov, A.N., Lichtenstein, A.I.: Superperturbation solver for quantum impurity models. Europhys. Lett. 85, 27007 (2009)
Schollwöck, U.: The density-matrix renormalization group. Rev. Mod. Phys. 77, 259 (2005)
Balzer, M., Hanke, W., Potthoff, M.: Mott transition in one dimension: benchmarking dynamical cluster approaches. Phys. Rev. B 77, 045133 (2008)
Mishchenko, A.S., Prokof’ev, N.V., Sakamoto, A., Svistunov, B.V.: Diagrammatic quantum Monte Carlo study of the Fröhlich polaron. Phys. Rev. B 62, 6317 (2000)
Migdal, A.B.: Theory of Finite Fermi Systems and Applications to Atomic Nuclei. Interscience Publishers, New York (1967)
Nozières, P.: Theory of Interacting Fermi Systems. Benjamin Day, New York (1964)
Auerbach, A. (eds): Interacting Electrons and Quantum Magnetism. Springer, New York (1998)
Hugenholtz, N.: Perturbation theory of large quantum systems. Physica 23, 481 (1957)
Bickers, N.E., Scalapino, D.J., White, S.R.: Conserving approximations for strongly correlated electron systems: Bethe-Salpeter equation and dynamics for the two-dimensional Hubbard Model. Phys. Rev. Lett. 62, 961 (1989)
Bickers, N.E., Scalapino, D.J.: Conserving approximations for strongly fluctuating electron systems. I. Formalism and calculational approach. Ann. Phys. 193, 206 (1989)
Bulut, N., Scalapino, D.J., White, S.R.: Bethe-Salpeter eigenvalues and amplitudes for the half-filled two-dimensional Hubbard model. Phys. Rev. B 47, 14599 (1993)
Acknowledgments
We are greatly indebted to the input of our collaborators and colleagues Markus Aichhorn, Vladimir Anisimov, Matthias Balzer, Silke Biermann, Lewin Boehnke, Sergej Brener, Emanuel Gull, Václav Janiš, Christoph Jung, Martin Kecker, Gabriel Kotliar, Gang Li, Andrew Millis, Hartmut Monien, Alexander Poteryaev, Michael Potthoff, Leonid Pourovskii, Matouš Ringel and Philipp Werner.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2012 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Hafermann, H., Lechermann, F., Rubtsov, A.N., Katsnelson, M.I., Georges, A., Lichtenstein, A.I. (2012). Strong Electronic Correlations: Dynamical Mean-Field Theory and Beyond. In: Cabra, D., Honecker, A., Pujol, P. (eds) Modern Theories of Many-Particle Systems in Condensed Matter Physics. Lecture Notes in Physics, vol 843. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-10449-7_4
Download citation
DOI: https://doi.org/10.1007/978-3-642-10449-7_4
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-10448-0
Online ISBN: 978-3-642-10449-7
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)