Kadanoff-Baym equations for interacting systems with dissipative Lindbladian dynamics

The extraordinary quantum properties of nonequilibrium systems governed by dissipative dynamics have become a focal point in contemporary scientific inquiry. The Nonequilibrium Green's Functions (NEGF) theory provides a versatile method for addressing driven {\em non-dissipative} systems, utilizing the powerful diagrammatic technique to incorporate correlation effects. We here present a second-quantization approach to the {\em dissipative} NEGF theory, reformulating Keldysh ideas to accommodate Lindbladian dynamics and extending the Kadanoff-Baym equations accordingly. Generalizing diagrammatic perturbation theory for many-body Lindblad operators, the formalism enables correlated and dissipative real-time simulations for the exploration of transient and steady-state changes in the electronic, transport, and optical properties of materials.Comment: 10 page

Nonadiabatic Van der Pol oscillations in molecular transport

The force exerted by the electrons on the nuclei of a current-carrying molecular junction can be manipulated to engineer nanoscale mechanical systems. In the adiabatic regime a peculiarity of these forces is negative friction, responsible for Van der Pol oscillations of the nuclear coordinates. In this work we study the robustness of the Van der Pol oscillations against high-frequency bias and gate voltage. For this purpose we go beyond the adiabatic approximation and perform full Ehrenfest dynamics simulations. The numerical scheme implements a mixed quantum-classical algorithm for open systems and is capable to deal with arbitrary time-dependent driving fields. We find that the Van der Pol oscillations are extremely stable. The nonadiabatic electron dynamics distorts the trajectory in the momentum-coordinate phase space but preserves the limit cycles in an average sense. We further show that high-frequency fields change both the oscillation amplitudes and the average nuclear positions. By switching the fields off at different times one obtains cycles of different amplitudes which attain the limit cycle only after considerably long times.Comment: 12 pages, 7 figure

On-Site Repulsion as the Source of Pairing in Carbon Nanotubes and Intercalated Graphite

We show that different non-conventional superconductors have one fundamental feature in common: pair eigenstates of the Hamiltonian are repulsion-free, the W=0 pairs. In extended Hubbard models, pairing can occur for resonable parameter values. For $(N,N)$ nanotubes the binding energy of the pair depends strongly on the filling and decreases towards a reduced but nonzero value for the graphite sheet $N \to \infty$.Comment: 4 pages, 2 figure

Pairing in the Hubbard model: the Cu_{5}O_{4} Cluster versus the Cu-O plane

We study the Cu_{5}O_{4} cluster by exact diagonalization of a three-band Hubbard model and show that bound electron or hole pairs are obtained at appropriate fillings, and produce superconducting flux quantisation. The results extend earlier cluster studies and illustrate a canonical transformation approach to pairing that we have developed recently for the full plane. The quasiparticles that in the many-body problem behave like Cooper pairs are W=0 pairs, that is, two-hole eigenstates of the Hubbard Hamiltonian with vanishing on-site repulsion. The cluster allows W=0 pairs of d symmetry, due to a spin fluctuation, and s symmetry, due to a charge fluctuation. Flux quantisation is shown to be a manifestation of symmetry properties that hold for clusters of arbitrary size.Comment: 13 pages, 3 figures, a few intermediate steps added for clarit

Magnetic moments in biased quantum circuits

We consider a quantum ring connected to leads and the current which is excited by biasing the circuit in the absence of external magnetic field. The magnetic moment Mring that arises in this way depends on the current distribution inside the ring. We perform a thought experiment in which Mring is determined by measuring the torque due to an infinitesimally small probe magnetic field. This leads to a definition Mring, which is given by the derivative of the grand-canonical energy of the quantum ring with respect to an external magnetic flux in the zero flux limit. We develop the many-body formalism by Green's-function techniques and carry on illustrative model calculations. The resulting theory predicts that at small bias the current in the ring is always laminar, that is, the magnetic moment vanishes in linear-response theory. The approach most naturally lends itself to include induction effects by a self-consistent procedure

Symmetric Hubbard Systems with Superconducting Magnetic Response

In purely repulsive, $C_{4v}$-symmetric Hubbard clusters a correlation effect produces an effective two-body attraction and pairing; the key ingredient is the availability of W=0 pairs, that is, two-body solutions of appropriate symmetry. We study the tunneling of bound pairs in rings of 5-site units connected by weak intercell links; each unit has the topology of a CuO$_{4}$ cluster and a repulsive interaction is included on every site. Further, we test the superconducting nature of the response of this model to a threading magnetic field. We present a detailed numerical study of the two-unit ring filled with 6 particles and the three-unit ring with 8 particles; in both cases a lower filling yields normal behavior. In previous studies on 1d Hubbard chains, level crossings were reported (half-integer or fractional Aharonov-Bohm effect) which however cannot be due to superconducting pairs. In contrast, the nontrivial basis of clusters carrying W=0 pairs leads to genuine Superconducting Flux Quantization (SFQ). The data are understood in terms of a cell-perturbation theory scheme which is very accurate for weak links. This low-energy approach leads to an effective hard core boson Hamiltonian which naturally describes itinerant pairs and SFQ in mesoscopic rings. For the numerical calculations, we take advantage of a recently proposed exact diagonalization technique which can be generally applied to many-fermion problems and drastically reduces the size of the matrices to be handled.Comment: 12 pages, 11 figure

An ab-initio approach to describe coherent and non-coherent exciton dynamics

The use of ultra-short laser pulses to pump and probe materials activates a wealth of processes which involve the coherent and non coherent dynamics of interacting electrons out of equilibrium. Non equilibrium (NEQ) many body perturbation theory (MBPT) offers an equation of motion for the density-matrix of the system which well describes both coherent and non coherent processes. In the non correlated case there is a clear relation between these two regimes and the matrix elements of the density-matrix. The same is not true for the correlated case, where the potential binding of electrons and holes in excitonic states need to be considered. In the present work we discuss how NEQ-MBPT can be used to describe the dynamics of both coherent and non-coherent excitons in the low density regime. The approach presented is well suited for an ab initio implementation