Publications

Hydraulic energy is a key component of the global energy mix, yet there exists no practical way of harvesting it at small scales, from flows at low Reynolds number. This has triggered the search for alternative hydroelectric conversion methodologies, leading to unconventional proposals based on droplet triboelectricity, water evaporation, osmotic energy or flow-induced ionic Coulomb drag. Yet, these approaches systematically rely on ions as intermediate charge carriers, limiting the achievable power density. Here, we predict that the kinetic energy of small-scale "waste" flows can be directly and efficiently converted into electricity thanks to the hydro-electronic drag effect, by which an ion-free liquid induces an electronic current in the solid wall along which it flows. This effect originates in the fluctuation-induced coupling between fluid motion and electron transport. We develop a non-equilibrium thermodynamic formalism to assess the efficiency of such hydroelectric energy conversion, dubbed hydronic energy. We find that hydronic energy conversion is analogous to thermoelectricity, with the efficiency being controlled by a dimensionless figure of merit. However, in contrast to its thermoelectric analogue, this figure of merit combines independently tunable parameters of the solid and the liquid, and can thus significantly exceed unity. Our findings suggest new strategies for blue energy harvesting without electrochemistry, and for waste flow mitigation in membrane-based filtration processes.

Van der Waals (vdW) heterostructures host many-body quantum phenomena that can be tuned in situ using electrostatic gates. These gates are often microstructured graphite flakes that naturally form plasmonic cavities, confining light in discrete standing waves of current density due to their finite size. Their resonances typically lie in the GHz - THz range, corresponding to the same μeV - meV energy scale characteristic of many quantum effects in the materials they electrically control. This raises the possibility that built-in cavity modes could be relevant for shaping the low-energy physics of vdW heterostructures. However, capturing this light-matter interaction remains elusive as devices are significantly smaller than the diffraction limit at these wavelengths, hindering far-field spectroscopic tools. Here, we report on the sub-wavelength cavity electrodynamics of graphene embedded in a vdW heterostructure plasmonic microcavity. Using on-chip THz spectroscopy, we observed spectral weight transfer and an avoided crossing between the graphite cavity and graphene plasmon modes as the graphene carrier density was tuned, revealing their ultrastrong coupling. Our findings show that intrinsic cavity modes of metallic gates can sense and manipulate the low-energy electrodynamics of vdW heterostructures. This opens a pathway for deeper understanding of emergent phases in these materials and new functionality through cavity control.

We report the first ab initio, non-relativistic QED method that couples light and matter self-consistently beyond the electric dipole approximation and without multipolar truncations. This method is based on an extension of the Maxwell-Pauli-Kohn-Sham approach to a full minimal coupling Hamiltonian, where the space- and time-dependent vector potential is coupled to the matter system, and its back-reaction to the radiated fields is generated by the full current density. The implementation in the open-source Octopus code is designed for massively-parallel multiscale simulations considering different grid spacings for the Maxwell and matter subsystems. Here, we show the first applications of this framework to simulate renormalized Cherenkov radiation of an electronic wavepacket, magnetooptical effects with non-chiral light in non-chiral molecular systems, and renormalized plasmonic modes in a nanoplasmonic dimer. We show that in some cases the beyond-dipole effects can not be captured by a multipolar expansion Hamiltonian in the length gauge. Finally, we discuss further opportunities enabled by the framework in the field of twisted light and orbital angular momentum, inelastic light scattering and strong field physics.

Two dimensional materials subject to long-wavelength modulations have emerged as novel platforms to study topological and correlated quantum phases. In this article, we develop a versatile and computationally inexpensive method to predict the topological properties of materials subjected to a superlattice potential by combining degenerate perturbation theory with the method of symmetry indicators. In the absence of electronic interactions, our analysis provides a systematic rule to find the Chern number of the superlattice-induced miniband starting from the harmonics of the applied potential and a few material-specific coefficients. Our method also applies to anomalous (interaction-generated) bands, for which we derive an efficient algorithm to determine all Chern numbers compatible with a self-consistent solution to the Hartree-Fock equations. Our approach gives a microscopic understanding of the quantum anomalous Hall insulators recently observed in rhombohedral graphene multilayers.

Neural quantum state (NQS) ansätze have shown promise in variational Monte Carlo algorithms by their theoretical capability of representing any quantum state. However, the reason behind the practical improvement in their performance with an increase in the number of parameters is not fully understood. In this work, we systematically study the efficiency of a shallow neural network to represent the ground states in different phases of the spin-1 bilinear-biquadratic chain, as the number of parameters increases. We train our ansatz by a supervised learning procedure, minimizing the infidelity w.r.t. the exact ground state. We observe that the accuracy of our ansatz improves with the network width in most cases, and eventually saturates. We demonstrate that this can be explained by looking at the spectrum of the quantum geometric tensor (QGT), particularly its rank. By introducing an appropriate indicator, we establish that the QGT rank provides a useful diagnostic for the practical representation power of an NQS ansatz.

A beyond electric-dipole light-matter theory is needed to describe emerging X-ray and THz applications for characterization and control of quantum materials but inaccessible as nondipole lattice-aperiodic terms impede on the use of Bloch's theorem. To circumvent this, we derive a formalism that captures dominant nondipole effects in intense electromagnetic fields while conserving lattice translational symmetry. Our approach enables the first accurate nondipole first-principles microscopic simulation of nonperturbative harmonic generation in Si. We reveal nondipole-induced transverse currents generating perturbative even-ordered harmonics and display the onset of nondipole high harmonic generation near the laser damage threshold.

Carlo is a Monte Carlo simulation framework written in Julia. It provides MPI-parallel scheduling, organized storage of input, checkpoint, and output files, as well as statistical postprocessing. With a minimalist design, it aims to aid the development of high-quality Monte Carlo codes, especially for demanding applications in condensed matter and statistical physics. This hands-on user guide shows how to implement a simple code with Carlo and provides benchmarks to show its efficacy.

Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the maximally localized functions at the initial time, and are propagated using the time-dependent Bloch states obtained from established first-principles calculations, avoiding the costly Wannierization at ech time step. We show that this basis efficiently describes the time-dependent polarization of the laser driven system through the analysis of the motion of Wannier centers. We use this technique to analyze highly nonlinear and non-perturbative responses such as high harmonic generation in solids, using the hexagonal boron nitride as an illustrative example, and we show how it provides an intuitive picture for the physical mechanisms.

Photo-doped Mott insulators can exhibit novel photocarrier transport and relaxation dynamics and non-equilibrium phases. However, time-resolved real-space imaging of these processes are still lacking. Here, we use scanning ultrafast electron microscopy (SUEM) to directly visualize the spatial-temporal evolution of photoexcited species in a spin-orbit assisted Mott insulator α-RuCl3. At low optical fluences, we observe extremely long hot photocarrier transport time over one nanosecond, almost an order of magnitude longer than any known values in conventional semiconductors. At higher optical fluences, we observe nonlinear features suggesting a photo-induced insulator-to-metal transition, which is unusual in a large-gap Mott insulator. Our results demonstrate the rich physics in a photo-doped Mott insulator that can be extracted from spatial-temporal imaging and showcase the capability of SUEM to sensitively probe photoexcitations in strongly correlated electron systems.

We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular interactions, which is generalized to include both electronic and photonic (electromagnetic) degrees of freedom on the same footing. We demonstrate that pMBD accurately captures effects that arise in the context of strong light-matter interactions, such as anisotropic electron-photon interactions, beyond single-photon effects, and cavity modulated van der Waals interactions. Moreover, we show that pMBD is computationally efficient and allows simulations of large complex systems coupled to optical cavities.