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

• Celestial $w_{1+\infty}$ charges and the subleading structure of asymptotically-flat spacetimes

  Marc Geiller

  SciPost Phys. 18, 023 (2025) · published 20 January 2025 | Toggle abstract · pdf

  We study the subleading structure of asymptotically-flat spacetimes and its relationship to the $w_{1+∞}$ loop algebra of higher spin charges. We do so using both the Bondi–Sachs and the Newman–Penrose formalism, via a dictionary built from a preferred choice of tetrad. This enables us to access properties of the so-called higher Bondi aspects, such as their evolution equations, their transformation laws under asymptotic symmetries, and their relationship to the Newman–Penrose and the higher spin charges. By studying the recursive Einstein evolution equations defining these higher spin charges, we derive the general form of their transformation behavior under BMSW symmetries. This leads to an immediate proof that the spin 0,1 and spin $s$ brackets reproduce upon linearization the structure expected from the $w_{1+∞}$ algebra. We then define renormalized higher spin charges which are conserved in the radiative vacuum at quadratic order, and show that they satisfy for all spins the $w_{1+∞}$ algebra at linear order in the radiative data.

  9 citations

• Inferring effective couplings with restricted Boltzmann machines

  Aurélien Decelle, Cyril Furtlehner, Alfonso De Jesús Navas Gómez, Beatriz Seoane

  SciPost Phys. 16, 095 (2024) · published 5 April 2024 | Toggle abstract · pdf

  Generative models offer a direct way of modeling complex data. Energy-based models attempt to encode the statistical correlations observed in the data at the level of the Boltzmann weight associated with an energy function in the form of a neural network. We address here the challenge of understanding the physical interpretation of such models. In this study, we propose a simple solution by implementing a direct mapping between the Restricted Boltzmann Machine and an effective Ising spin Hamiltonian. This mapping includes interactions of all possible orders, going beyond the conventional pairwise interactions typically considered in the inverse Ising (or Boltzmann Machine) approach, and allowing the description of complex datasets. Earlier works attempted to achieve this goal, but the proposed mappings were inaccurate for inference applications, did not properly treat the complexity of the problem, or did not provide precise prescriptions for practical application. To validate our method, we performed several controlled inverse numerical experiments in which we trained the RBMs using equilibrium samples of predefined models with local external fields, 2-body and 3-body interactions in different sparse topologies. The results demonstrate the effectiveness of our proposed approach in learning the correct interaction network and pave the way for its application in modeling interesting binary variable datasets. We also evaluate the quality of the inferred model based on different training methods.

  9 citations

• Local transformations of multiple multipartite states

  Antoine Neven, David Gunn, Martin Hebenstreit, Barbara Kraus

  SciPost Phys. 11, 042 (2021) · published 30 August 2021 | Toggle abstract · pdf

  Understanding multipartite entanglement is vital, as it underpins a wide range of phenomena across physics. The study of transformations of states via Local Operations assisted by Classical Communication (LOCC) allows one to quantitatively analyse entanglement, as it induces a partial order in the Hilbert space. However, it has been shown that, for systems with fixed local dimensions, this order is generically trivial, which prevents relating multipartite states to each other with respect to any entanglement measure. In order to obtain a non-trivial partial ordering, we study a physically motivated extension of LOCC: multi-state LOCC. Here, one considers simultaneous LOCC transformations acting on a finite number of entangled pure states. We study both multipartite and bipartite multi-state transformations. In the multipartite case, we demonstrate that one can change the stochastic LOCC (SLOCC) class of the individual initial states by only applying Local Unitaries (LUs). We show that, by transferring entanglement from one state to the other, one can perform state conversions not possible in the single copy case; provide examples of multipartite entanglement catalysis; and demonstrate improved probabilistic protocols. In the bipartite case, we identify numerous non-trivial LU transformations and show that the source entanglement is not additive. These results demonstrate that multi-state LOCC has a much richer landscape than single-state LOCC.

  9 citations

• Automation of Beam and Jet functions at NNLO

  Guido Bell, Kevin Brune, Goutam Das, Marcel Wald

  SciPost Phys. Proc. 7, 021 (2022) · published 21 June 2022 | Toggle abstract · pdf

  We present a novel framework to streamline the calculation of jet and beam functions to next-to-next-to-leading order (NNLO) in perturbation theory. By exploiting the infrared behaviour of the collinear splitting functions, we factorise the singularities with suitable phase-space parametrisations and perform the observable-dependent integrations numerically. We have implemented our approach in the publicly available code {\tt pySecDec} and present first results for sample jet and beam functions.

  9 citations

• Non-Markovian noise that cannot be dynamically decoupled by periodic spin echo pulses

  Daniel Burgarth, Paolo Facchi, Martin Fraas, Robin Hillier

  SciPost Phys. 11, 027 (2021) · published 10 August 2021 | Toggle abstract · pdf

  Dynamical decoupling is the leading technique to remove unwanted interactions in a vast range of quantum systems through fast rotations. But what determines the time-scale of such rotations in order to achieve good decoupling? By providing an explicit counterexample of a qubit coupled to a charged particle and magnetic monopole, we show that such time-scales cannot be decided by the decay profile induced by the noise: even though the system shows a quadratic decay (a Zeno region revealing non-Markovian noise), it cannot be decoupled by periodic spin echo pulses, no matter how fast the rotations.

  9 citations

• The geometry of cosmological correlators

  Paolo Benincasa, Gabriele Dian

  SciPost Phys. 18, 105 (2025) · published 20 March 2025 | Toggle abstract · pdf

  We provide a first principle definition of cosmological correlation functions for a large class of scalar toy models in arbitrary FRW cosmologies, in terms of novel geometries we name weighted cosmological polytopes. Each of these geometries encodes a universal rational integrand associated to a given Feynman graph. In this picture, all the possible ways of organising, and computing, cosmological correlators correspond to triangulations and subdivisions of the geometry, containing the in-in representation, the one in terms of wavefunction coefficients and many others. We also provide two novel contour integral representations, one connecting higher and lower loop correlators and the other one expressing any of them in terms of a building block. We study the boundary structure of these geometries allowing us to prove factorisation properties and Steinmann-like relations when single and sequential discontinuities are approached. We also show that correlators must satisfy novel vanishing conditions. As the weighted cosmological polytopes can be obtained as an orientation-changing operation onto a certain subdivision of the cosmological polytopes encoding the wavefunction of the Universe, this picture allows us to sharpen how the properties of cosmological correlators are inherited from the ones of the wavefunction. From a mathematical perspective, we also provide an in-depth characterisation of their adjoint surface.

  9 citations

• Bootstrapping traceless symmetric $O(N)$ scalars

  Marten Reehorst, Maria Refinetti, Alessandro Vichi

  SciPost Phys. 14, 068 (2023) · published 12 April 2023 | Toggle abstract · pdf

  We use numerical bootstrap techniques to study correlation functions of traceless symmetric tensors of $O(N)$ with two indices $t_{ij}$. We obtain upper bounds on operator dimensions for all the relevant representations and several values of $N$. We discover several families of kinks, which do not correspond to any known model and we discuss possible candidates. We then specialize to the case $N=4$, which has been conjectured to describe a phase transition in the antiferromagnetic real projective model $ARP^{3}$. Lattice simulations provide strong evidence for the existence of a second order phase transition, while an effective field theory approach does not predict any fixed point. We identify a set of assumptions that constrain operator dimensions to a closed region overlapping with the lattice prediction. The region is still present after pushing the numerics in the single correlator case or when considering a mixed system involving $t$ and the lowest dimension scalar singlet.

  9 citations

• Integrability for Feynman integrals

  Florian Loebbert

  SciPost Phys. Proc. 14, 008 (2023) · published 23 November 2023 | Toggle abstract · pdf

  We give a brief overview of the Yangian symmetry of Feynman integrals. After a short introduction to the Yangian and integrability, we motivate the emergence of integrable structures for Feynman integrals via the fishnet limit of AdS/CFT. We discuss the resulting Yangian differential equations for massless fishnets in four dimensions as well as generalizations to massive propagators and generic dimensions. We also comment on the relation to momentum space conformal symmetry and on examples in dimensional regularization. Finally we sketch the recent application to fishnet integrals in two spacetime dimensions and the curious identification of Yangian invariants with period integrals of Calabi-Yau geometries.

  9 citations

• Riemannian optimization of photonic quantum circuits in phase and Fock space

  Yuan Yao, Filippo Miatto, Nicolás Quesada

  SciPost Phys. 17, 082 (2024) · published 18 September 2024 | Toggle abstract · pdf

  We propose a framework to design and optimize generic photonic quantum circuits composed of Gaussian objects (pure and mixed Gaussian states, Gaussian unitaries, Gaussian channels, Gaussian measurements) as well as non-Gaussian effects such as photon-number-resolving measurements. In this framework, we parametrize a phase space representation of Gaussian objects using elements of the symplectic group (or the unitary or orthogonal group in special cases), and then we transform it into the Fock representation using a single linear recurrence relation that computes the Fock amplitudes of any Gaussian object recursively. We also compute the gradient of the Fock amplitudes with respect to phase space parameters by differentiating through the recurrence relation. We can then use Riemannian optimization on the symplectic group to optimize $M$-mode Gaussian objects, avoiding the need to commit to particular realizations in terms of fundamental gates. This allows us to "mod out" all the different gate-level implementations of the same circuit, which now can be chosen after the optimization has completed. This can be especially useful when looking to answer general questions, such as bounding the value of a property over a class of states or transformations, or when one would like to worry about hardware constraints separately from the circuit optimization step. Finally, we make our framework extendable to non-Gaussian objects that can be written as linear combinations of Gaussian ones, by explicitly computing the change in global phase when states undergo Gaussian transformations. We implemented all of these methods in the freely available open-source library MrMustard, which we use in three examples to optimize the 216-mode interferometer in Borealis, and 2- and 3-modes circuits (with Fock measurements) to produce cat states and cubic phase states.

  9 citations