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

• Multi-directional unitarity and maximal entanglement in spatially symmetric quantum states

  Márton Mestyán, Balázs Pozsgay, Ian M. Wanless

  SciPost Phys. 16, 010 (2024) · published 9 January 2024 | Toggle abstract · pdf

  We consider dual unitary operators and their multi-leg generalizations that have appeared at various places in the literature. These objects can be related to multi-party quantum states with special entanglement patterns: the sites are arranged in a spatially symmetric pattern and the states have maximal entanglement for all bipartitions that follow from the reflection symmetries of the given geometry. We consider those cases where the state itself is invariant with respect to the geometrical symmetry group. The simplest examples are those dual unitary operators which are also self dual and reflection invariant, but we also consider the generalizations in the hexagonal, cubic, and octahedral geometries. We provide a number of constructions and concrete examples for these objects for various local dimensions. All of our examples can be used to build quantum cellular automata in 1+1 or 2+1 dimensions, with multiple equivalent choices for the "direction of time".

  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

• $1/8$-BPS couplings and exceptional automorphic functions

  Guillaume Bossard, Axel Kleinschmidt, Boris Pioline

  SciPost Phys. 8, 054 (2020) · published 8 April 2020 | Toggle abstract · pdf

  Unlike the $R^4$ and $\nabla^4 R^4$ couplings, whose coefficients are Langlands--Eisenstein series of the U-duality group, the coefficient $\mathcal{E}^{(d)}_{(0,1)}$ of the $\nabla^6 R^4$ interaction in the low-energy effective action of type II strings compactified on a torus $T^d$ belongs to a more general class of automorphic functions, which satisfy Poisson rather than Laplace-type equations. In earlier work, it was proposed that the exact coefficient is given by a two-loop integral in exceptional field theory, with the full spectrum of mutually 1/2-BPS states running in the loops, up to the addition of a particular Langlands--Eisenstein series. Here we compute the weak coupling and large radius expansions of these automorphic functions for any $d$. We find perfect agreement with perturbative string theory up to genus three, along with non-perturbative corrections which have the expected form for 1/8-BPS instantons and bound states of 1/2-BPS instantons and anti-instantons. The additional Langlands--Eisenstein series arises from a subtle cancellation between the two-loop amplitude with 1/4-BPS states running in the loops, and the three-loop amplitude with mutually 1/2-BPS states in the loops. For $d=4$, the result is shown to coincide with an alternative proposal in terms of a covariantised genus-two string amplitude, due to interesting identities between the Kawazumi--Zhang invariant of genus-two curves and its tropical limit, and between double lattice sums for the particle and string multiplets, which may be of independent mathematical interest.

  9 citations

• A symbol and coaction for higher-loop sunrise integrals

  Andreas Forum, Matt von Hippel

  SciPost Phys. Core 6, 050 (2023) · published 12 July 2023 | Toggle abstract · pdf

  We construct a symbol and coaction for the $l$-loop sunrise family of integrals, both for equal-mass and generic-mass cases. These constitute the first concrete examples of symbols and coactions for integrals involving Calabi-Yau threefolds and higher. In order to achieve a symbol of finite length, we recast the differential equations satisfied by these integrals in a unipotent form. We augment the integrals in a natural way by including ratios of maximal cuts $\tau_i$. We discuss the relationship of this construction to constructions of symbols and coactions for multiple polylogarithms and elliptic multiple polylogarithms, and its connection to notions of transcendental weight.

  9 citations

• Superconductivity in the Hubbard model: a hidden-order diagnostics from the Luther-Emery phase on ladders

  Luca F. Tocchio, Federico Becca, Arianna Montorsi

  SciPost Phys. 6, 018 (2019) · published 5 February 2019 | Toggle abstract · pdf

  Short-range antiferromagnetic correlations are known to open a spin gap in the repulsive Hubbard model on ladders with $M$ legs, when $M$ is even. We show that the spin gap originates from the formation of correlated pairs of electrons with opposite spin, captured by the hidden ordering of a spin-parity operator. Since both spin gap and parity vanish in the two-dimensional limit, we introduce the fractional generalization of spin parity and prove that it remains finite in the thermodynamic limit. Our results are based upon variational wave functions and Monte Carlo calculations: performing a finite size-scaling analysis with growing $M$, we show that the doping region where the parity is finite coincides with the range in which superconductivity is observed in two spatial dimensions. Our observations support the idea that superconductivity emerges out of spin gapped phases on ladders, driven by a spin-pairing mechanism, in which the ordering is conveniently captured by the finiteness of the fractional spin-parity operator.

  9 citations

• General quantum-classical dynamics as measurement based feedback

  Antoine Tilloy

  SciPost Phys. 17, 083 (2024) · published 18 September 2024 | Toggle abstract · pdf

  This note derives the stochastic differential equations and partial differential equation of general hybrid quantum--classical dynamics from the theory of continuous measurement and general (non-Markovian) feedback. The advantage of this approach is an explicit parameterization, without additional positivity constraints. The construction also neatly separates the different effects: how the quantum influences the classical and how the classical influences the quantum. This modular presentation gives a better intuition of what to expect from hybrid dynamics, especially when used to construct possibly fundamental theories.

  9 citations

• Cornering extended Starobinsky inflation with CMB and SKA

  Tanmoy Modak, Lennart Röver, Björn Malte Schäfer, Benedikt Schosser, Tilman Plehn

  SciPost Phys. 15, 047 (2023) · published 3 August 2023 | Toggle abstract · pdf

  Starobinsky inflation is an attractive, fundamental model to explain the Planck measurements, and its higher-order extension may allow us to probe quantum gravity effects. We show that future CMB data combined with the 21cm intensity map from SKA will meaningfully probe such an extended Starobinsky model. A combined analysis will provide a precise measurement and intriguing insight into inflationary dynamics, even accounting for correlations with astrophysical parameters.

  9 citations

• Effective field theory descriptions of Higgs boson pair production

  Lina Alasfar, Luca Cadamuro, Christina Dimitriadi, Arnaud Ferrari, Ramona Gröber, Gudrun Heinrich, Tom Ingebretsen Carlson, Jannis Lang, Serhat Ördek, Laura Pereira Sánchez, Ludovic Scyboz, Jörgen Sjölin

  SciPost Phys. Comm. Rep. 2 (2024) · published 16 October 2024 | Toggle abstract · pdf

  Higgs boson pair production is traditionally considered to be of particular interest for a measurement of the trilinear Higgs self-coupling. Yet it can offer insights into other couplings as well, since -- in an effective field theory (EFT) parameterisation of potential new physics -- both the production cross section and kinematical properties of the Higgs boson pair depend on various other Wilson coefficients of EFT operators. This note summarises the ongoing efforts related to the development of EFT tools for Higgs boson pair production in gluon fusion, and provides recommendations for the use of distinct EFT parameterisations in the Higgs boson pair production process. This document also outlines where further efforts are needed and provides a detailed analysis of theoretical uncertainties. Additionally, benchmark scenarios are updated. We also re-derive a parameterisation of the next-to-leading order (NLO) QCD corrections in terms of the EFT Wilson coefficients both for the total cross section and the distribution in the invariant mass of the Higgs boson pair, providing for the first time also the covariance matrix. A reweighting procedure making use of the newly derived coefficients is validated, which can be used to significantly speed up experimental analyses.

  9 citations

• Internal boundaries of the loop amplituhedron

  Gabriele Dian, Paul Heslop, Alastair Stewart

  SciPost Phys. 15, 098 (2023) · published 18 September 2023 | Toggle abstract · pdf

  The strict definition of positive geometry implies that all maximal residues of its canonical form are $± 1$. We observe, however, that the loop integrand of the amplitude in planar ${\cal N}=4$ super Yang-Mills has maximal residues not equal to $± 1$. We find the reason for this is that deep in the boundary structure of the loop amplituhedron there are geometries which contain internal boundaries: codimension one defects separating two regions of opposite orientation. This phenomenon requires a generalisation of the concept of positive geometry and canonical form to include such internal boundaries and also suggests the utility of a further generalisation to `weighted positive geometries'. We re-examine the deepest cut of ${\cal N}=4$ amplitudes in light of this and obtain new all order residues.

  9 citations