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

Quantum walk versus classical wave: Distinguishing ground states of quantum magnets by spacetime dynamics

We investigate wave packet spreading after a single spin flip in prototypical two-dimensional ferromagnetic and antiferromagnetic quantum spin systems. We find characteristic spatial magnon density profiles: While the ferromagnet shows a square-shaped pattern reflecting the underlying lattice structure, as exhibited by quantum walkers, the antiferromagnet shows a circular-shaped pattern which hides the lattice structure and instead resembles a classical wave pattern. We trace these fundamentally different behaviors back to the distinctly different magnon energy-momentum dispersion relations and also provide a real-space interpretation. Our findings point to opportunities for real-time, real-space imaging of quantum magnets both in materials science and in quantum simulators

Theory of light-enhanced phonon-mediated superconductivity

We investigate the dynamics of a phonon-mediated superconductor driven out of equilibrium. The electronic hopping amplitude is ramped down in time, resulting in an increased electronic density of states. The dynamics of the coupled electron-phonon model is investigated by solving Migdal-Eliashberg equations for the double-time Keldysh Green's functions. The increase of the density of states near the Fermi level leads to an enhancement of superconductivity when the system thermalizes to the new state at the same temperature. We provide a time- and momentum-resolved view on this thermalization process, and show that it involves fast processes associated with single-particle scattering and much slower dynamics associated with the superconducting order parameter. The importance of electron-phonon coupling for the rapid enhancement and the efficient thermalization of superconductivity is demonstrated, and the results are compared to a BCS time-dependent mean-field approximation.Comment: 12 pages, 8 figure

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

Transient charge and energy flow in the wide-band limit

The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to voltage biases and temperature gradients. We find that while this approximation faithfully describes the long-time charge and heat transport, it fails to characterize the short-time behavior of the junction. In particular, we find that the charge current flowing through the device shows a discontinuity when a temperature gradient is applied, while the energy flow is discontinuous when a voltage bias is switched on and even diverges when the junction is exposed to both a temperature gradient and a voltage bias. We provide an explanation for this pathological behavior and propose two possible solutions to this problem.Comment: 11 pages, 9 figure