Publications

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Quasi-particle functional renormalisation group calculations in the two-dimensional t-t'-Hubbard model

Daniel Rohe

SciPost Phys. 15, 192 (2023) · published 13 November 2023 | · pdf

We extend and apply a recently introduced quasi-particle functional renormalisation group scheme to the two-dimensional Hubbard model with next-nearest-neighbour hopping and away from half filling. We confirm the generation of superconducting correlations in some regions of the phase diagram, but also find that the inclusion of self-energy feedback by means of a decreasing quasi-particle weight can suppress superconducting tendencies more than anti-ferromagnetic correlations by which they are generated. As a supplement, we provide sample results for the self-energy in second-order perturbation theory and address some conceptual matters.
Downfolding the Su-Schrieffer-Heeger model

Arne Schobert, Jan Berges, Tim Wehling, Erik van Loon

SciPost Phys. 11, 079 (2021) · published 20 October 2021 | · pdf

Charge-density waves are responsible for symmetry-breaking displacements of atoms and concomitant changes in the electronic structure. Linear response theories, in particular density-functional perturbation theory, provide a way to study the effect of displacements on both the total energy and the electronic structure based on a single ab initio calculation. In downfolding approaches, the electronic system is reduced to a smaller number of bands, allowing for the incorporation of additional correlation and environmental effects on these bands. However, the physical contents of this downfolded model and its potential limitations are not always obvious. Here, we study the potential-energy landscape and electronic structure of the Su-Schrieffer-Heeger (SSH) model, where all relevant quantities can be evaluated analytically. We compare the exact results at arbitrary displacement with diagrammatic perturbation theory both in the full model and in a downfolded effective single-band model, which gives an instructive insight into the properties of downfolding. An exact reconstruction of the potential-energy landscape is possible in a downfolded model, which requires a dynamical electron-biphonon interaction. The dispersion of the bands upon atomic displacement is also found correctly, where the downfolded model by construction only captures spectral weight in the target space. In the SSH model, the electron-phonon coupling mechanism involves exclusively hybridization between the low- and high-energy bands and this limits the computational efficiency gain of downfolded models.
Automatic, high-order, and adaptive algorithms for Brillouin zone integration

Jason Kaye, Sophie Beck, Alex Barnett, Lorenzo Van Muñoz, Olivier Parcollet

SciPost Phys. 15, 062 (2023) · published 15 August 2023 | · pdf

We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor $\eta$, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We describe robust, high-order accurate algorithms automating convergence to a user-specified error tolerance $\varepsilon$, emphasizing an efficient computational scaling with respect to $\eta$. After analyzing the standard equispaced integration method, applicable in the case of large broadening, we describe a simple iterated adaptive integration algorithm effective in the small $\eta$ regime. Its computational cost scales as $\mathcal{O}(\log^3(\eta^{-1}))$ as $\eta \to 0^+$ in three dimensions, as opposed to $\mathcal{O}(\eta^{-3})$ for equispaced integration. We argue that, by contrast, tree-based adaptive integration methods scale only as $\mathcal{O}(\log(\eta^{-1})/\eta^{2})$ for typical Brillouin zone integrals. In addition to its favorable scaling, the iterated adaptive algorithm is straightforward to implement, particularly for integration on the irreducible Brillouin zone, for which it avoids the tetrahedral meshes required for tree-based schemes. We illustrate the algorithms by calculating the spectral function of SrVO$_3$ with broadening on the meV scale.
Rapid detection of phase transitions from Monte Carlo samples before equilibrium

Jiewei Ding, Ho-Kin Tang, Wing Chi Yu

SciPost Phys. 13, 057 (2022) · published 9 September 2022 | · pdf

We found that Bidirectional LSTM and Transformer can classify different phases of condensed matter models and determine the phase transition points by learning features in the Monte Carlo raw data before equilibrium. Our method can significantly reduce the time and computational resources required for probing phase transitions as compared to the conventional Monte Carlo simulation. We also provide evidence that the method is robust and the performance of the deep learning model is insensitive to the type of input data (we tested spin configurations of classical models and green functions of a quantum model), and it also performs well in detecting Kosterlitz–Thouless phase transitions.
Real-time ab initio description of the photon-echo mechanisms in extended systems: the case study of bulk GaAs

Marco D'Alessandro, Davide Sangalli

SciPost Phys. 12, 193 (2022) · published 13 June 2022 | · pdf

In this paper we present an ab initio real-time analysis of free polarization decay and photon echo in extended systems. As a prototype material, we study bulk GaAs driven by ultra-short laser pulses of 10 fs (energy spread of 0.4 eV), with frequency tuned in the continuum of the optical spectrum. We compute the electronic polarization P(t), and define a computational procedure to extract the echo signal in the dipole approximation. Results are obtained in both the low and high field regime, and compared with a two-levels system (TLS) model, with parameters extracted from the ab initio simulations. ab initio results are in optimal agreement with the TLS in the low-field case, whereas some differences are observed in the high-field regime where the multi-band nature of GaAs becomes relevant. In the high field regime we compute the pulse area, and look for fluences with pulse area close to {\pi}. We highlight that such fluences are well below the damage threshold of GaAs. However a unique value of the area cannot be defined, due to the strong dependence of the transition dipoles in the energy window excited by the laser pulse.
AdvNF: Reducing mode collapse in conditional normalising flows using adversarial learning

Vikas Kanaujia, Mathias S. Scheurer, Vipul Arora

SciPost Phys. 16, 132 (2024) · published 24 May 2024 | · pdf

Deep generative models complement Markov-chain-Monte-Carlo methods for efficiently sampling from high-dimensional distributions. Among these methods, explicit generators, such as Normalising Flows (NFs), in combination with the Metropolis Hastings algorithm have been extensively applied to get unbiased samples from target distributions. We systematically study central problems in conditional NFs, such as high variance, mode collapse and data efficiency. We propose adversarial training for NFs to ameliorate these problems. Experiments are conducted with low-dimensional synthetic datasets and XY spin models in two spatial dimensions.
Fast tensor disentangling algorithm

Kevin Slagle

SciPost Phys. 11, 056 (2021) · published 13 September 2021 | · pdf

Many recent tensor network algorithms apply unitary operators to parts of a tensor network in order to reduce entanglement. However, many of the previously used iterative algorithms to minimize entanglement can be slow. We introduce an approximate, fast, and simple algorithm to optimize disentangling unitary tensors. Our algorithm is asymptotically faster than previous iterative algorithms and often results in a residual entanglement entropy that is within 10 to 40% of the minimum. For certain input tensors, our algorithm returns an optimal solution. When disentangling order-4 tensors with equal bond dimensions, our algorithm achieves an entanglement spectrum where nearly half of the singular values are zero. We further validate our algorithm by showing that it can efficiently disentangle random 1D states of qubits.
Gaussian state approximation of quantum many-body scars

Wouter Buijsman, Yevgeny Bar Lev

SciPost Phys. 17, 055 (2024) · published 15 August 2024 | · pdf

Quantum many-body scars are atypical, highly nonthermal eigenstates embedded in a sea of thermal eigenstates that have been observed in, for example, kinetically constrained quantum many-body models. These special eigenstates are characterized by a bipartite entanglement entropy that scales as most logarithmically with the subsystem size. We use numerical optimization techniques to investigate if quantum many-body scars of the experimentally relevant PXP model can be well approximated by Gaussian states. Gaussian states are described by a number of parameters that scales quadratically with system size, thereby having a much lower complexity than generic quantum many-body states, for which this number scales exponentially. We find that while quantum many-body scars can typically be well approximated by (symmetrized) Gaussian states, this is not the case for ergodic (thermal) eigenstates. This observation suggests that the non-ergodic part of the PXP Hamiltonian is related to certain quadratic parent Hamiltonians, thereby hinting on the origin of the quantum many-body scars.
Interpolating between the gauge and Schrödinger pictures of quantum dynamics

Sayak Guha Roy, Kevin Slagle

SciPost Phys. Core 6, 081 (2023) · published 24 November 2023 | · pdf

Although spatial locality is explicit in the Heisenberg picture of quantum dynamics, spatial locality is not explicit in the Schrödinger picture equations of motion. The gauge picture is a modification of Schrödinger's picture such that locality is explicit in the equations of motion. In order to achieve this explicit locality, the gauge picture utilizes (1) a distinct wavefunction associated with each patch of space, and (2) time-dependent unitary connections to relate the Hilbert spaces associated with nearby patches. In this work, we show that by adding an additional spatially-local term to the gauge picture equations of motion, we can effectively interpolate between the gauge and Schrödinger pictures, such that when this additional term has a large coefficient, all of the gauge picture wavefunctions approach the Schrödginer picture wavefunction (and the connections approach the identity).
Fermionic quantum computation with Cooper pair splitters

Kostas Vilkelis, Antonio Manesco, Juan Daniel Torres Luna, Sebastian Miles, Michael Wimmer, Anton Akhmerov

SciPost Phys. 16, 135 (2024) · published 27 May 2024 | · pdf

We propose a practical implementation of a universal quantum computer that uses local fermionic modes (LFM) rather than qubits. The device consists of quantum dots tunnel-coupled by a hybrid superconducting island and a tunable capacitive coupling between the dots. We show that coherent control of Cooper pair splitting, elastic cotunneling, and Coulomb interactions implements the universal set of quantum gates defined by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002)]. Due to the similarity with charge qubits, we expect charge noise to be the main source of decoherence. For this reason, we also consider an alternative design where the quantum dots have tunable coupling to the superconductor. In this second device design, we show that there is a sweet spot for which the local fermionic modes are charge neutral, making the device insensitive to charge noise effects. Finally, we compare both designs and their experimental limitations and suggest future efforts to overcome them.

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