8 research outputs found
The Out-of-Equilibrium Time-Dependent Gutzwiller Approximation
We review the recently proposed extension of the Gutzwiller approximation, M.
Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to
describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational
wave function for correlated electrons. The method, which is strictly
variational in the limit of infinite lattice-coordination, is quite general and
flexible, and it is applicable to generic non-equilibrium conditions, even far
beyond the linear response regime. As an application, we discuss the quench
dynamics of a single-band Hubbard model at half-filling, where the method
predicts a dynamical phase transition above a critical quench that resembles
the sharp crossover observed by time-dependent dynamical mean field theory. We
next show that one can actually define in some cases a multi-configurational
wave function combination of a whole set of mutually orthogonal Gutzwiller wave
functions. The Hamiltonian projected in that subspace can be exactly evaluated
and is equivalent to a model of auxiliary spins coupled to non-interacting
electrons, closely related to the slave-spin theories for correlated electron
models. The Gutzwiller approximation turns out to be nothing but the mean-field
approximation applied to that spin-fermion model, which displays, for any
number of bands and integer fillings, a spontaneous symmetry breaking
that can be identified as the Mott insulator-to-metal transition.Comment: 25 pages. Proceedings of the Hvar 2011 Workshop on 'New materials for
thermoelectric applications: theory and experiment
Metallic, magnetic and molecular nanocontacts
Scanning tunnelling microscopy and break-junction experiments realize metallic and molecular nanocontacts that act as ideal one-dimensional channels between macroscopic electrodes. Emergent nanoscale phenomena typical of these systems encompass structural, mechanical, electronic, transport, and magnetic properties. This Review focuses on the theoretical explanation of some of these properties obtained with the help of first-principles methods. By tracing parallel theoretical and experimental developments from the discovery of nanowire formation and conductance quantization in gold nanowires to recent observations of emergent magnetism and Kondo correlations, we exemplify the main concepts and ingredients needed to bring together ab initio calculations and physical observations. It can be anticipated that diode, sensor, spin-valve and spin-filter functionalities relevant for spintronics and molecular electronics applications will benefit from the physical understanding thus obtained