Contributor info: Dr Alberto Nocera

Krissia Zawadzki, Alberto Nocera, Adrian E. Feiguin

SciPost Phys. 15, 166 (2023) · published 17 October 2023 | Toggle abstract · pdf

While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical techniques are quite limited, since conventional approaches rely on calculating a response function (Kramers-Heisenberg formula) that is obtained from a perturbative analysis of scattering processes in the frequency domain. This requires a knowledge of a full set of eigenstates in order to account for all intermediate processes away from equilibrium, limiting the applicability to small tractable systems. In this work, we present an alternative paradigm, recasting the problem in the time domain and explicitly solving the time-dependent Schrödinger equation without the limitations of perturbation theory: a faithful simulation of the scattering processes taking place in actual experiments, including photons and core electrons. We show how this approach can yield the full time and momentum resolved Resonant Inelastic X-Ray Scattering (RIXS) spectrum of strongly interacting many-body systems. We demonstrate the formalism with an application to Mott insulating Hubbard chains using the time-dependent density matrix renormalization group method, which does not require a priory knowledge of the eigenstates and can solve very large systems with dozens of orbitals. This approach can readily be applied to systems out of equilibrium without modification and generalized to other spectroscopies.

Alberto Nocera, Mona Berciu

SciPost Phys. 15, 110 (2023) · published 22 September 2023 | Toggle abstract · pdf

Spectral functions are important quantities that contain a wealth of information about the quasiparticles of a system, and that can also be measured experimentally. For systems with electron-phonon coupling, good approximations for the spectral function are available only in the Migdal limit (at Fermi energies much larger than the typical phonon frequency, $E_F\gg \Omega$, requiring a large carrier concentration $x$) and in the single polaron limit (at $x=0$). Here we show that the region with $x\ll 1$ ($E_F <\Omega$) can also be reliably investigated with the Momentum Average (MA) variational approximation, which essentially describes the formation of a polaron above an inert Fermi sea. Specifically, we show that for the one-dimensional spinless Holstein model, the MA spectral functions compare favorably with those calculated using variationally exact density matrix renormalization group simulations (DMRG) evaluated directly in frequency-space, so long as $x<0.1$ and the adiabaticity ratio $\Omega/t>0.5$. Unlike in the Migdal limit, here 'polaronic physics' emerges already at moderate couplings. The relevance of these results for a spinful low-$x$ metal is also discussed.