Publications

Order by: publication date number of citations

• Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials

  Arne Schobert, Jan Berges, Erik G. C. P. van Loon, Michael A. Sentef, Sergey Brener, Mariana Rossi, Tim O. Wehling

  SciPost Phys. 16, 046 (2024) · published 9 February 2024 | Toggle abstract · pdf

  The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion-in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS$_2$, 1T-TiSe$_2$, 1H-NbS$_2$, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS$_2$ we report classical and path integral replica exchange MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.

  9 citations

• Noncoplanar magnetic orders and gapless chiral spin liquid on the kagome lattice with staggered scalar spin chirality

  Fabrizio Oliviero, João Augusto Sobral, Eric C. Andrade, Rodrigo G. Pereira

  SciPost Phys. 13, 050 (2022) · published 5 September 2022 | Toggle abstract · pdf

  Chiral three-spin interactions can suppress long-range magnetic order and stabilize quantum spin liquid states in frustrated lattices. We study a spin-1/2 model on the kagome lattice involving a staggered three-spin interaction $J_\chi$ in addition to Heisenberg exchange couplings $J_1$ on nearest-neighbor bonds and $J_d$ across the diagonals of the hexagons. We explore the phase diagram using a combination of a classical approach, parton mean-field theory, and variational Monte Carlo methods. We obtain a variety of noncoplanar magnetic orders, including a phase that interpolates between cuboc-1 and cuboc-2 states. In the regime of dominant $J_{\chi}$, we find a classically disordered region and argue that it may harbor a gapless chiral spin liquid with a spinon Fermi surface. Our results show that the competition between the staggered three-spin interaction and Heisenberg exchange interactions gives rise to unusual ground states of spin systems.

  8 citations

• High Efficiency Configuration Space Sampling -- probing the distribution of available states

  Paweł T. Jochym, Jan Łażewski

  SciPost Phys. 10, 129 (2021) · published 3 June 2021 | Toggle abstract · pdf

  Substantial acceleration of research and more efficient utilization of resources can be achieved in modelling investigated phenomena by identifying the limits of system's accessible states instead of tracing the trajectory of its evolution. The proposed strategy uses the Metropolis-Hastings Monte-Carlo sampling of the configuration space probability distribution coupled with physically-motivated prior probability distribution. We demonstrate this general idea by presenting a high performance method of generating configurations for lattice dynamics and other computational solid state physics calculations corresponding to non-zero temperatures. In contrast to the methods based on molecular dynamics, where only a small fraction of obtained data is used, the proposed scheme is distinguished by a considerably higher, reaching even 80%, acceptance ratio and much lower amount of computation required to obtain adequate sampling of the system in thermal equilibrium at non-zero temperature.

  8 citations

• Universal scaling of quench-induced correlations in a one-dimensional channel at finite temperature

  Alessio Calzona, Filippo Maria Gambetta, Matteo Carrega, Fabio Cavaliere, Thomas L. Schmidt, Maura Sassetti

  SciPost Phys. 4, 023 (2018) · published 10 May 2018 | Toggle abstract · pdf

  It has been shown that a quantum quench of interactions in a one-dimensional fermion system at zero temperature induces a universal power law $\propto t^{-2}$ in its long-time dynamics. In this paper we demonstrate that this behaviour is robust even in the presence of thermal effects. The system is initially prepared in a thermal state, then at a given time the bath is disconnected and the interaction strength is suddenly quenched. The corresponding effects on the long times dynamics of the non-equilibrium fermionic spectral function are considered. We show that the non-universal power laws, present at zero temperature, acquire an exponential decay due to thermal effects and are washed out at long times, while the universal behaviour $\propto t^{-2}$ is always present. To verify our findings, we argue that these features are also visible in transport properties at finite temperature. The long-time dynamics of the current injected from a biased probe exhibits the same universal power law relaxation, in sharp contrast with the non-quenched case which features a fast exponential decay of the current towards its steady value, and thus represents a fingerprint of quench-induced dynamics. Finally, we show that a proper tuning of the probe temperature, compared to that of the one-dimensional channel, can enhance the visibility of the universal power-law behaviour.

  8 citations

• A portable parton-level event generator for the high-luminosity LHC

  Enrico Bothmann, Taylor Childers, Walter Giele, Stefan Höche, Joshua Isaacson, Max Knobbe

  SciPost Phys. 17, 081 (2024) · published 16 September 2024 | Toggle abstract · pdf

  The rapid deployment of computing hardware different from the traditional CPU+RAM model in data centers around the world mandates a change in the design of event generators for the Large Hadron Collider, in order to provide economically and ecologically sustainable simulations for the high-luminosity era of the LHC. Parton-level event generation is one of the most computationally demanding parts of the simulation and is therefore a prime target for improvements. We present a production-ready leading-order parton-level event generation framework capable of utilizing most modern hardware and discuss its performance in the standard candle processes of vector boson and top-quark pair production with up to five additional jets.

  8 citations

• Multipole groups and fracton phenomena on arbitrary crystalline lattices

  Daniel Bulmash, Oliver Hart, Rahul Nandkishore

  SciPost Phys. 15, 235 (2023) · published 12 December 2023 | Toggle abstract · pdf

  Multipole symmetries are of interest in multiple contexts, from the study of fracton phases, to nonergodic quantum dynamics, to the exploration of new hydrodynamic universality classes. However, prior explorations have focused on continuum systems or hypercubic lattices. In this work, we systematically explore multipole symmetries on arbitrary crystal lattices. We explain how, given a crystal structure (specified by a space group and the occupied Wyckoff positions), one may systematically construct all consistent multipole groups. We focus on two-dimensional crystal structures for simplicity, although our methods are general and extend straightforwardly to three dimensions. We classify the possible multipole groups on all two-dimensional Bravais lattices, and on the Kagome and breathing Kagome crystal structures to illustrate the procedure on general crystal lattices. Using Wyckoff positions, we provide an in-principle classification of all possible multipole groups in any space group. We explain how, given a valid multipole group, one may construct a consistent lattice Hamiltonian and a low-energy field theory. We then explore the physical consequences, beginning by generalizing certain results originally obtained on hypercubic lattices to arbitrary crystal structures. Next, we identify two apparently novel phenomena: an emergent, robust subsystem symmetry on the triangular lattice, and an exact multipolar symmetry on the breathing Kagome lattice that does not include conservation of charge (monopole), but instead conserves a vector charge. This makes clear that there is new physics to be found by exploring the consequences of multipolar symmetries on arbitrary lattices, and this work provides the map for the exploration thereof, as well as guiding the search for emergent multipolar symmetries and the attendant exotic phenomena in real materials based on nonhypercubic lattices.

  8 citations

• Thermo-optical bistability in silicon micro-cantilevers

  Basile Pottier, Ludovic Bellon

  SciPost Phys. 10, 120 (2021) · published 28 May 2021 | Toggle abstract · pdf

  We report a thermo-optical bistability observed in silicon micro-cantilevers irradiated by a laser beam with mW powers: reflectivity, transmissivity, absorption, and temperature can change by a factor of two between two stable states for the same input power. The temperature dependency of the absorption at the origin of the bistability results from interferences between internal reflections in the cantilever thickness, acting as a lossy Fabry-Pérot cavity. A theoretical model describing the thermo-optical coupling is presented. The experimental results obtained for silicon cantilevers irradiated in vacuum at two different visible wavelengths are in quantitative agreement with the predictions of this model.

  8 citations

• Hamiltonian structure of 2D fluid dynamics with broken parity

  Gustavo Machado Monteiro, Alexander G. Abanov, Sriram Ganeshan

  SciPost Phys. 14, 103 (2023) · published 10 May 2023 | Toggle abstract · pdf

  Isotropic fluids in two spatial dimensions can break parity symmetry and sustain transverse stresses which do not lead to dissipation. Corresponding transport coefficients include odd viscosity, odd torque, and odd pressure. We consider an isotropic Galilean invariant fluid dynamics in the adiabatic regime with momentum and particle density conservation. We find conditions on transport coefficients that correspond to dissipationless and separately to Hamiltonian fluid dynamics. The restriction on the transport coefficients will help identify what kind of hydrodynamics can be obtained by coarse-graining a microscopic Hamiltonian system. Interestingly, not all parity-breaking transport coefficients lead to energy conservation and, generally, the fluid dynamics is energy conserving but not Hamiltonian. We show how this dynamics can be realized by imposing a nonholonomic constraint on the Hamiltonian system.

  8 citations

• A simple mechanism for unconventional superconductivity in a repulsive fermion model

  Kevin Slagle, Yong Baek Kim

  SciPost Phys. 6, 016 (2019) · published 1 February 2019 | Toggle abstract · pdf

  Motivated by a scarcity of simple and analytically tractable models of superconductivity from strong repulsive interactions, we introduce a simple tight-binding lattice model of fermions with repulsive interactions that exhibits unconventional superconductivity (beyond BCS theory). The model resembles an idealized conductor-dielectric-conductor trilayer. The Cooper pair consists of electrons on opposite sides of the dielectric, which mediates the attraction. In the strong coupling limit, we use degenerate perturbation theory to show that the model reduces to a superconducting hard-core Bose-Hubbard model. Above the superconducting critical temperature, an analog of pseudo-gap physics results where the fermions remain Cooper paired with a large single-particle energy gap.

  8 citations

• Marginal quenches and drives in Tomonaga-Luttinger liquids

  Shouvik Datta, Bastien Lapierre, Per Moosavi, Apoorv Tiwari

  SciPost Phys. 14, 108 (2023) · published 11 May 2023 | Toggle abstract · pdf

  We study Tomonaga-Luttinger liquids thrown out of equilibrium by marginal deformations in the form of interaction modulations. This is modeled by quenching or periodically driving the Luttinger parameter or, equivalently, the compactification radius of the free boson conformal field theory between two different values. We obtain exact analytical results for the evolution of the Loschmidt echo and observables such as the particle and energy densities. Starting from generic initial states, the quench dynamics are shown to exhibit revivals and temporal orthogonalities. For the periodic drive, we show stability or instability of time-evolved physical quantities dependent on the drive parameters. We also compare the corresponding marginally deformed thermal density matrices by non-perturbatively evaluating their Rényi divergence as a Euclidean quench. All the dynamics are shown to be crucially dependent on the ratio of the Luttinger parameters, which corresponds to the Zamolodchikov distance in the space of marginal deformations. Our setup is equivalently interpreted as the dynamics of the bosonic string upon instantaneous changes of the target-space radius.

  8 citations