arXiv subjects

C. Verdozzi

Publications and source records attributed to C. Verdozzi.

17 recordsLinked to original sources

arXiv2020

L\"owdin's symmetry dilemma within Green functions theory for the one-dimensional Hubbard model

The energy gap of correlated Hubbard clusters is well studied for one-dimensional systems using analytical methods and density-matrix-renormalization-group (DMRG) simulations. Beyond 1D, however, exact results are available only for small systems by quantum Monte Carlo. For this reason and, due to the problems of DMRG in simulating 2D and 3D systems, alternative methods such as Green functions combined with many-body approximations (GFMBA), that do not have this restriction, are highly important. However, it has remained open whether the approximate character of GFMBA simulations prevents the computation of the Hubbard gap. Here we present new GFMBA results that demonstrate that GFMBA simulations are capable of producing reliable data for the gap which agrees well with the DMRG benchmarks in 1D. An interesting observation is that the accuracy of the gap can be significantly increased when the simulations give up certain symmetry restriction of the exact system, such as spin symmetry and spatial homogeneity. This is seen as manifestation and generalization of the "symmetry dilemma" introduced by L\"owdin for Hartree--Fock wave function calculations.

cond-mat.str-el↗

arXiv2019

Density Functional Theory of the Hubbard-Holstein Model

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the infinite-dimensional Bethe lattice, and analytically for an isolated Hubbard-Holstein site. These potentials exhibit discontinuities as a function of the density, which depend on the relative strength of the e-e and e-ph interactions. By comparing to exact benchmarks, we show that the DFT formalism gives a good description of the linear conductance and real-time dynamics.

cond-mat.str-el↗

arXiv2018

Nonequilibrium Kondo-vs-RKKY Scenarios in Nanoclusters

Ultrafast manipulations of magnetic phases are eliciting increasing attention from the scientific community, because potentially relevant to the understanding of nonequilibrium phase transitions and to novel technologies. Here, we focus on manipulations applied to magnetic impurities in metallic hosts. By considering small nanoring geometries, we show how currents can induce a dynamical switching between different types of exchange interactions in these systems. Our work thus opens a study window on nonequilibrium Doniach's magnetic phase diagrams, and time-dependent Kondo-vs-RKKY scenarios.

cond-mat.str-el↗

arXiv2018

Charge separation in donor-C60 complexes with real-time Green's functions: The importance of nonlocal correlations

We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to mean-field Hartree-Fock (HF) calculations to disentangle the role of correlations. Initial benchmarking against numerically highly accurate time-dependent Density Matrix Renormalization Group calculations verifies the accuracy of NEGF. We then find that charge-transfer (CT) excitons partially decay into charge separated (CS) states if dynamical non-local correlation corrections are included. This CS process occurs in ~10 fs after photoexcitation. In contrast, the probability of exciton recombination is almost 100% in HF simulations. These results are largely unaffected by nuclear vibrations; the latter become however essential whenever level misalignment hinders the CT process. The robust nature of our findings indicate that ultrafast CS driven by correlation-induced decoherence may occur in many organic nanoscale systems, but it will only be correctly predicted by theoretical treatments that include time-nonlocal correlations.

cond-mat.mes-hall↗

arXiv2016

Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange-correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

cond-mat.mes-hall↗

arXiv2015

Ab initio transport results for strongly correlated fermions

Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using $T$-matrix selfenergies for finite Hubbard clusters of dimension $1,2,3$. We compute the expansion dynamics following a potential quench and predict its dependence on the interaction strength and particle number. We discover a universal scaling, allowing an extrapolation to infinite-size systems, which shows excellent agreement with recent cold atom diffusion experiments [Schneider et al., Nat. Phys. 8, 213 (2012)].

cond-mat.quant-gas↗

arXiv2015

Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.

cond-mat.str-el↗

arXiv2013

Three-dimensional dynamics of a fermionic Mott wedding-cake in clean and disordered optical lattices

Non-equilibrium quantum phenomena are ubiquitous in nature. Yet, theoretical predictions on the real-time dynamics of many-body quantum systems remain formidably challenging, especially for high dimensions, strong interactions or disordered samples. Here we consider a notable paradigm of strongly correlated Fermi systems, the Mott phase of the Hubbard model, in a setup resembling ultracold-gases experiments. We study the three-dimensional expansion of a cloud into an optical lattice after removing the confining potential. We use time-dependent density-functional theory combined with dynamical mean-field theory, considering interactions below and above the Mott threshold, as well as disorder effects. At strong coupling, we observe multiple timescales in the melting of the Mott wedding-cake structure, as the Mott plateau persist orders of magnitude longer than the band insulating core. We also show that disorder destabilises the Mott plateau and that, compared to a clean setup, localisation can decrease, creating an interesting dynamic crossover during the expansion.

cond-mat.quant-gas↗

arXiv2012

Interacting fermions in 1D disordered lattices: Exploring localization and transport properties with lattice density-functional theories

We investigate the static and dynamical behavior of 1D interacting fermions in disordered Hubbard chains, contacted to semi-infinite leads. The chains are described via the repulsive Anderson-Hubbard Hamiltonian, using static and time-dependent lattice density-functional theory. The dynamical behavior of our quantum transport system is performed via an integration scheme available in the literature, which we modify via the recursive Lanczos method, to increase its efficiency. To quantify the degree of localization due to disorder and interactions, we adapt the definition of the inverse participation ratio to obtain an indicator which is both suitable for quantum transport geometries and which can be obtained within density-functional theory. Lattice density functional theories are reviewed and, for contacted chains, we analyze the merits and limits of the coherent-potential approximation in describing the spectral properties, with interactions included via lattice density functional theory. Our approach appears to able to capture complex features due to the competition between disorder and interactions. Specifically, we find a dynamical enhancement of delocalization in presence of a finite bias, and an increase of the steady-state current induced by inter-particle interactions. This behavior is corroborated by results for the time-dependent densities and for the inverse participation ratio. Using short isolated chains with interaction and disorder, a brief comparative analysis between time-dependent density-functional theory and exact results is then given, followed by general conclusive remarks.

cond-mat.mes-hall↗

arXiv2011

Can we always get the entanglement entropy from the Kadanoff-Baym equations? The case of the T-matrix approximation

We study the time-dependent transmission of entanglement entropy through an out-of-equilibrium model interacting device in a quantum transport set-up. The dynamics is performed via the Kadanoff-Baym equations within many-body perturbation theory. The double occupancy $< \hat{n}_{R \uparrow} \hat{n}_{R \downarrow} >$, needed to determine the entanglement entropy, is obtained from the equations of motion of the single-particle Green's function. A remarkable result of our calculations is that $< \hat{n}_{R \uparrow} \hat{n}_{R \downarrow} >$ can become negative, thus not permitting to evaluate the entanglement entropy. This is a shortcoming of approximate, and yet conserving, many-body self-energies. Among the tested perturbation schemes, the $T$-matrix approximation stands out for two reasons: it compares well to exact results in the low density regime and it always provides a non-negative $< \hat{n}_{R \uparrow} \hat{n}_{R \downarrow} >$. For the second part of this statement, we give an analytical proof. Finally, the transmission of entanglement across the device is diminished by interactions but can be amplified by a current flowing through the system.

cond-mat.mes-hall↗

arXiv2010

Kadanoff-Baym equations and approximate double occupancy in a Hubbard dimer

We use the Kadanoff-Baym equations within the framework of many-body perturbation theory to study the double occupancies in a Hubbard dimer. The double occupancies are obtained from the equations of motion of the single-particle Green's function. Our calculations show that the approximate double occupancies can become negative. This is a shortcoming of approximate, and yet conserving, many-body self-energies. Among the tested perturbation schemes, the T-matrix approximation is the only one providing double occupancies which are always positive.

cond-mat.str-el↗

arXiv2010

Kadanoff-Baym description of Hubbard clusters out of equilibrium: performance of many-body schemes, correlation-induced damping and multiple steady states

We present in detail a method we recently introduced (PRL. 103, 176404 (2009)) to describe finite systems in and out of equilibrium, where the evolution in time is performed via the Kadanoff-Baym Equations (KBE) within Many-Body Perturbation Theory (MBPT). The main property we analyze is the time-dependent density. We also study is the exchange-correlation potential of TDDFT, obtained via reverse engineering from the time-dependent density. Our systems consist of small, strongly correlated clusters, described by a Hubbard Hamiltonian within the Hartree-Fock, second Born, GW and T-matrix approximations. We compare the results from the KBE dynamics to those from exact numerical solutions. The outcome of our comparisons is that, among the many-body schemes considered, the T-matrix approximation is overall superior at all electron densities. Such comparisons permit a general assessment of the whole idea of applying MBPT, in the KBE sense, to finite systems. A striking outcome of our analysis is that when the system evolves under a strong external field, the KBE develop a steady-state solution as a consequence of a correlation-induced damping. This damping is present both in isolated (finite) systems, where it is purely artificial, as well as in clusters contacted to (infinite) macroscopic leads. To illustrate this point we present selected results for a system coupled to contacts within the T-matrix and second Born approximation. The extensive characterization we performed indicates that this behavior is present whenever approximate self energies, based upon infinite partial summations, are used. A second important result is that, for isolated clusters, the steady state reached is not unique but depends on how one switches on the external field. This may also true for clusters connected to leads.

cond-mat.str-el↗

arXiv2009

Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory

The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an interacting nanojunction attached to biased leads, we find that, instead of evolving to a steady state, the system reaches a dynamical state characterized by correlation-induced current oscillations. Our results establish a dynamical picture of Coulomb blockade manifesting itself as a periodic sequence of charging and discharging of the nanostructure.

cond-mat.mes-hall↗

arXiv2004

Tuning the magnetism of ordered and disordered strongly-correlated electron nanoclusters

Recently, there has been a resurgence of intense experimental and theoretical interest on the Kondo physics of nanoscopic and mesoscopic systems due to the possibility of making experiments in extremely small samples. We have carried out exact diagonalization calculations to study the effect of energy spacing $Δ$ in the conduction band states, hybridization, number of electrons, and disorder on the ground-state and thermal properties of strongly-correlated electron nanoclusters. For the ordered systems, the calculations reveal for the first time that $Δ$ tunes the interplay between the {\it local} Kondo and {\it non local} RKKY interactions, giving rise to a "Doniach phase diagram" for the nanocluster with regions of prevailing Kondo or RKKY correlations. The interplay of $Δ$ and disorder gives rise to a $Δ$ versus concentration T=0 phase diagram very rich in structure. The parity of the total number of electrons alters the competition between the Kondo and RKKY correlations. The local Kondo temperatures, $T_K$, and RKKY interactions depend strongly on the local environment and are overall {\it enhanced} by disorder, in contrast to the hypothesis of ``Kondo disorder'' single-impurity models. This interplay may be relevant to experimental realizations of small rings or quantum dots with tunable magnetic properties.

cond-mat.str-el↗

arXiv2004

Tunable "Doniach Phase Diagram" for strongly-correlated nanoclusters

Exact diagonalization calculations reveal that the energy spacing $Δ$ in the conduction band tunes the interplay between the {\it local} Kondo and {\it non local} RKKY interactions, giving rise to a "Doniach phase diagram" for a nanocluster with regions of prevailing Kondo or RKKY correlations. The parity of the total number of electrons alters the competition between the Kondo and RKKY correlations. This interplay may be relevant to experimental realizations of small rings or quantum dots with tunable magnetic properties. Below a critical value V$_c$ of the hybridization the susceptibility exhibits a low-T exponential activation behavior determined by the interplay of the spin gap and $Δ$.

cond-mat.str-el↗

arXiv2004

Zero-temperature Phase Diagram For Strongly-Correlated Nanochains

Recently there has been a resurgence of intense experimental and theoretical interest on the Kondo physics of nanoscopic and mesoscopic systems due to the possibility of making experiments in extremely small samples. We have carried out exact diagonalization calculations to study the effect of the energy spacing $Δ$ of the conduction band on the ground-state properties of a dense Anderson model nanochain. The calculations reveal for the first time that the energy spacing tunes the interplay between the Kondo and RKKY interactions, giving rise to a zero-temperature $Δ$ versus hybridization phase diagram with regions of prevailing Kondo or RKKY correlations, separated by a {\it free spins} regime. This interplay may be relevant to experimental realizations of small rings or quantum dots with tunable magnetic properties.

cond-mat.str-el↗

arXiv2003

Disordered Kondo Nanoclusters: Effect of Energy Spacing

Exact diagonalization results for Kondo nanoclusters alloyed with mixed valence impurities show that tuning the {\it energy spacing}, $Δ$, drives the system from the Kondo to the RKKY regime. The interplay of $Δ$ and disorder gives rise to a $Δ$ versus concentration T=0 phase diagram very rich in structure, where regions with prevailing Kondo or RKKY correlations alternate with domains of ferromagnetic order. The local Kondo temperatures, $T_K$, and RKKY interactions depend strongly on the local environment and are overall {\it enhanced} by disorder, in contrast to the hypothesis of ``Kondo disorder'' single-impurity models.

cond-mat.str-el↗