Efficient computation of the second-Born self-energy using tensor-contraction operations

In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with the Generalized Kadanoff-Baym Ansatz for the Green's function. The present day numerical time-propagation algorithms for the Green's function are able to tackle first principles simulations of atoms and molecules, but they are limited to relatively small systems due to unfavourable scaling of self-energy diagrams with respect to the basis size. We propose an efficient computation of the self-energy diagrams by using tensor-contraction operations to transform the internal summations into functions of external low-level linear algebra libraries. We discuss the achieved computational speed-up in transient electron dynamics in selected molecular systems.Comment: 9 pages, 4 figures, 1 tabl

Spin transport in Heisenberg antiferromagnets

We analyze spin transport in insulating antiferromagnets described by the XXZ Heisenberg model in two and three dimensions. Spin currents can be generated by a magnetic-field gradient or, in systems with spin-orbit coupling, perpendicular to a time-dependent electric field. The Kubo formula for the longitudinal spin conductivity is derived analogously to the Kubo formula for the optical conductivity of electronic systems. The spin conductivity is calculated within interacting spin-wave theory. In the Ising regime, the XXZ magnet is a spin insulator. For the isotropic Heisenberg model, the dimensionality of the system plays a crucial role: In d=3 the regular part of the spin conductivity vanishes linearly in the zero frequency limit, whereas in d=2 it approaches a finite zero frequency value.Comment: 9 pages, 5 figure

Ultrafast modification of Hubbard UU in a strongly correlated material: ab initio high-harmonic generation in NiO

Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical properties in systems driven out of equilibrium. In this work, we demonstrate that the Hubbard $U$, the on-site Coulomb repulsion in strongly correlated materials, can be modified on femtosecond time scales by a strong nonresonant laser excitation in the prototypical charge transfer insulator NiO. Using our recently developed time-dependent density functional theory plus self-consistent $U$ (TDDFT+U) method, we demonstrate the importance of a dynamically modulated $U$ in the description of the high-harmonic generation of NiO. Our study opens the door to novel ways of modifying effective interactions in strongly correlated materials via laser driving, which may lead to new control paradigms for field-induced phase transitions and perhaps laser-induced Mott insulation in charge-transfer materials

Superconductivity and Pairing Fluctuations in the Half-Filled Two-Dimensional Hubbard Model

The two-dimensional Hubbard model exhibits superconductivity with d-wave symmetry even at half-filling in the presence of next-nearest neighbor hopping. Using plaquette cluster dynamical mean-field theory with a continuous-time quantum Monte Carlo impurity solver, we reveal the non-Fermi liquid character of the metallic phase in proximity to the superconducting state. Specifically, the low-frequency scattering rate for momenta near (\pi, 0) varies non-monotonously at low temperatures, and the dc conductivity is T-linear at elevated temperatures with an upturn upon cooling. Evidence is provided that pairing fluctuations dominate the normal-conducting state even considerably above the superconducting transition temperature.Comment: 4.3 pages, 4 figure

Correlations in a band insulator

We study a model of a covalent band insulator with on-site Coulomb repulsion at half-filling using dynamical mean-field theory. Upon increasing the interaction strength the system undergoes a discontinuous transition from a correlated band insulator to a Mott insulator with hysteretic behavior at low temperatures. Increasing the temperature in the band insulator close to the insulator-insulator transition we find a crossover to a Mott insulator at elevated temperatures. Remarkably, correlations decrease the energy gap in the correlated band insulator. The gap renormalization can be traced to the low-frequency behavior of the self-energy, analogously to the quasiparticle renormalization in a Fermi liquid. While the uncorrelated band insulator is characterized by a single gap for both charge and spin excitations, the spin gap is smaller than the charge gap in the correlated system.Comment: 7 pages, 7 figure

Cavity Quantum-Electrodynamical Chern Insulator: Route Towards Light-Induced Quantized Anomalous Hall Effect in Graphene

We show that an energy gap is induced in graphene by light-matter coupling to a circularly polarized photon mode in a cavity. Using many-body perturbation theory we compute the electronic spectra which exhibit photon-dressed sidebands akin to Floquet sidebands for laser-driven materials. In contrast with Floquet topological insulators, in which a strictly quantized Hall response is induced by light only for off-resonant driving in the high-frequency limit, the photon-dressed Dirac fermions in the cavity show a quantized Hall response characterized by an integer Chern number. Specifically for graphene we predict that a Hall conductance of $2 e^2/h$ can be induced in the low-temperature limit.Comment: 8 pages, 4 figures, incl. Supplementary Materia