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.

• Optimal control strategies for parameter estimation of quantum systems

  Quentin Ansel, Etienne Dionis, Dominique Sugny

  SciPost Phys. 16, 013 (2024) · published 17 January 2024 | Toggle abstract · pdf

  Optimal control theory is an effective tool to improve parameter estimation of quantum systems. Different methods can be employed for the design of the control protocol. They can be based either on Quantum Fischer Information (QFI) maximization or selective control processes. We describe the similarities, differences, and advantages of these two approaches. A detailed comparative study is presented for estimating the parameters of a spin$-\tfrac{1}{2}$ system coupled to a bosonic bath. We show that the control mechanisms are generally equivalent, except when the decoherence is not negligible or when the experimental setup is not adapted to the QFI. In this latter case, the precision achieved with selective controls can be several orders of magnitude better than that given by the QFI.

• Effective field theory of fluctuating wall in open systems: from a kink in Josephson junction to general domain wall

  Keisuke Fujii, Masaru Hongo

  SciPost Phys. 12, 160 (2022) · published 13 May 2022 | Toggle abstract · pdf

  We investigate macroscopic behaviors of fluctuating domain walls in nonequilibrium open systems with the help of the effective field theory based on symmetry. Since the domain wall in open systems breaks the translational symmetry, there appears a gapless excitation identified as the Nambu-Goldstone (NG) mode, which shows the non-propagating diffusive behavior in contrast to those in closed systems. After demonstrating the presence of the diffusive NG mode in the $(2+1)$-dimensional dissipative Josephson junction, we provide a symmetry-based general analysis for open systems breaking the one-dimensional translational symmetry. A general effective Lagrangian is constructed based on the Schwinger-Keldysh formalism, which supports the presence of the gapless diffusion mode in the fluctuation spectrum in the thin wall regime. Besides, we also identify a term peculiar to the open system, which possibly leads to the instability in the thick-wall regime or the nonlinear Kardar-Parisi-Zhang coupling in the thin-wall regime although it is absent in the Josephson junction.

• Equal-time approach to real-time dynamics of quantum fields

  Robert Ott, Torsten V. Zache, Jürgen Berges

  SciPost Phys. 14, 011 (2023) · published 1 February 2023 | Toggle abstract · pdf

  We employ the equal-time formulation of quantum field theory to derive effective kinetic theories, first for a weakly coupled non-relativistic Bose gas, and then for a strongly correlated system of self-interacting $N$-component fields. Our results provide the link between state-of-the-art measurements of equal-time effective actions using quantum simulator platforms, as employed in [Phys. Rev. X 10, 011020 (2020); Nat. Phys. 16, 1012 (2020)], and observables underlying effective kinetic or hydrodynamic descriptions. New non-perturbative approximation schemes can be developed and certified this way, where the a priori time-local formulation of the equal-time effective action has crucial advantages over the conventional closed-time-path approach which is non-local in time.

• Cavity-induced bifurcation in classical rate theory

  Kalle Sulo Ukko Kansanen, Tero Tapio Heikkilä

  SciPost Phys. 16, 025 (2024) · published 23 January 2024 | Toggle abstract · pdf

  We show how coupling an ensemble of bistable systems to a common cavity field affects the collective stochastic behavior of this ensemble. In particular, the cavity provides an effective interaction between the systems, and parametrically modifies the transition rates between the metastable states. We predict that the cavity induces a phase transition at a critical temperature which depends linearly on the number of systems. It shows up as a spontaneous symmetry breaking where the stationary states of the bistable system bifurcate. We observe that the transition rates slow down independently of the phase transition, but the rate modification vanishes for alternating signs of the system-cavity couplings, corresponding to a disordered ensemble of dipoles. Our results are of particular relevance in polaritonic chemistry where the presence of a cavity has been suggested to affect chemical reactions.

• Interfacially adsorbed bubbles determine the shape of droplets

  Alessio Squarcini, Antonio Tinti

  SciPost Phys. 15, 164 (2023) · published 16 October 2023 | Toggle abstract · pdf

  The characterization of density correlations in the presence of strongly fluctuating interfaces has always been considered a difficult problem in statistical mechanics. Here we study - by using recently developed exact field-theoretical techniques - density correlations for an interface with endpoints on a wall forming a droplet in 2D. Our framework applies to interfaces entropically repelled by a hard wall as well as to wetting transitions. In the former case bubbles adsorbed on the interface are taken into account by the theory which yields a systematic treatment of finite-size corrections to one- and two-point functions and show how these are related to Brownian excursions. Our analytical predictions are confirmed by Monte Carlo simulations without free parameters. We also determine one- and two-point functions at wetting by using integrable boundary field theory. We show that correlations are long ranged for entropic repulsion and at wetting. For both regimes we investigate correlations in momentum space by generalizing the notion of interface structure factor to semi-confined systems. Distinctive signatures of the two regimes manifest in the structure factor through a term that we identify on top of the capillary-wave one.

• Probing muon g-2 at a future muon collider

  Jason Arakawa, Arvind Rajaraman, Taotao Sui, Tim M.P. Tait

  SciPost Phys. 16, 072 (2024) · published 12 March 2024 | Toggle abstract · pdf

  The $4.2\sigma$ discrepancy in the $(g-2)$ of the muon provides a hint that may indicate that physics beyond the standard model is at play. A multi-TeV scale muon collider provides a natural testing ground for this physics. In this paper, we discuss the potential to probe the BSM parameter space that is consistent with solving the $(g-2)_{\mu}$ discrepancy in the language of the SMEFT, utilizing the statistical power provided by fitting event rates collected running at multiple energies. Our results indicate the importance of including interference between the BSM and the SM amplitudes, and illustrates how a muon collider running at a handful of lower energies and with less total collected luminosity can better significantly constrain the space of relevant SMEFT coefficients than would be possible for a single high energy run.

• Quantum pure noise-induced transitions: A truly nonclassical limit cycle sensitive to number parity

  Andy Chia, Wai-Keong (Dariel) Mok, Changsuk Noh, Leong-Chuan Kwek

  SciPost Phys. 15, 121 (2023) · published 28 September 2023 | Toggle abstract · pdf

  It is universally accepted that noise may bring order to complex nonequilibrium systems. Most strikingly, entirely new states not seen in the noiseless system can be induced purely by including multiplicative noise-an effect known as pure noise-induced transitions. It was first observed in superfluids in the 1980s. Recent results in complex nonequilibrium systems have also shown how new collective states emerge from such pure noise-induced transitions, such as the foraging behavior of insect colonies, and schooling in fish. Here we report such effects of noise in a quantum-mechanical system without a classical limit. We use a minimal model of a nonlinearly damped oscillator in a fluctuating environment that is analytically tractable, and whose microscopic physics can be understood. When multiplicative environmental noise is included, the system is seen to transition to a limit-cycle state. The noise-induced quantum limit cycle also exhibits other genuinely nonclassical traits, such as Wigner negativity and number-parity sensitive circulation in phase space. Such quantum limit cycles are also conservative. These properties are in stark contrast to those of a widely used limit cycle in the literature, which is dissipative and loses all Wigner negativity. Our results establish the existence of a pure noise-induced transition that is nonclassical and unique to open quantum systems. They illustrate a fundamental difference between quantum and classical noise.

• Topological states in double monolayer graphene

  Ying-Hai Wu

  SciPost Phys. 13, 094 (2022) · published 12 October 2022 | Toggle abstract · pdf

  Motivated by the experiments on double monolayer graphene that observe a variety of fractional quantum Hall states [Liu et al., Nat. Phys. 15, 893 (2019); Li et al., Nat. Phys. 15, 898 (2019)], we study the special setting in which two monolayers have different areas. It has not been considered before and allows us to construct a class of exotic topological states. The elementary excitations of these states do not carry fractional charges but obey fractional statistics. This is in sharp contrast to all previously studied cases, where the two properties are intimately connected and serve as hallmarks of fractional quantum Hall states. Numerical calculations are performed to demonstrate that some states can be realized with realistic parameters.

• Design of a Majorana trijunction

  Juan Daniel Torres Luna, Sathish R. Kuppuswamy, Anton R. Akhmerov

  SciPost Phys. 16, 044 (2024) · published 9 February 2024 | Toggle abstract · pdf

  Braiding of Majorana states demonstrates their non-Abelian exchange statistics. One implementation of braiding requires control of the pairwise couplings between all Majorana states in a trijunction device. To have adiabaticity, a trijunction device requires the desired pair coupling to be sufficiently large and the undesired couplings to vanish. In this work, we design and simulate a trijunction device in a two-dimensional electron gas with a focus on the normal region that connects three Majorana states. We use an optimisation approach to find the operational regime of the device in a multi-dimensional voltage space. Using the optimization results, we simulate a braiding experiment by adiabatically coupling different pairs of Majorana states without closing the topological gap. We then evaluate the feasibility of braiding in a trijunction device for different shapes and disorder strengths.