The Gutzwiller variational approach to correlated systems: study of three significant cases

Nicola Lanatà

Jörg Bünemann, Thorben Linneweber, Florian Gebhard

The minimum of the Gutzwiller energy functional depends on the number of parameters considered in the variational state. For a three-orbital Hubbard model we find that the frequently used diagonal Ansatz is very accurate in high-symmetry situations. For lower symmetry, induced by a crystal-field splitting or the spin-orbit coupling, the discrepancies in energy between the most general and a diagonal Gutzwiller Ansatz can be quite significant. We discuss approximate schemes that may be employed in multi-band cases where a minimization of the general Gutzwiller energy functional is too demanding numerically.

Franjo Franjic

Jörg Bünemann, Thorben Linneweber, Florian Gebhard

Abstract The minimum of the Gutzwiller energy functional depends on the number of parameters considered in the variational state. For a three‐orbital Hubbard model, we find that the frequently used diagonal Ansatz is very accurate in high‐symmetry situations. For lower symmetry, induced by a crystal‐field splitting or the spin–orbit coupling, the discrepancies in energy between the most general and a diagonal Gutzwiller Ansatz can be quite significant. We discuss approximate schemes that may be employed in multi‐band cases where a minimization of the general Gutzwiller energy functional is too demanding numerically.

Hendrik Johan Eskes

Takashi Yanagisawa, Izumi Hase, Mitake Miyazaki +1 more

We investigate the ground state of the two-dimensional single-band Hubbard model and three-band Hubbard model (d-p model) by using a variational Monte Carlo method. We employ an optimization variational Monte Carlo method. In this method the many-body wave function is improved and optimized by introducing variational parameters in the form: ψ = exp(- S ) ψ 0 where ψ 0 is a wave function, for example, the Gutzwiller function, and S is an operator used to include the many-body effect. The strong magnetic correlation is induced by the on-site Coulomb repulsive interaction U . The magnetic correlation plays a significant role in correlated electron systems as an origin of electron pairing as well as a main competitor of superconductivity. High-temperature superconductivity occurs in the strongly correlated region where U is greater than the bandwidth. We investigate the stability of antiferromagnetic state in the three-band d-p model.