Publications

Order by: publication date number of citations

• Fast and automated identification of reactions with low barriers: the decomposition of 3-hydroperoxypropanal

  Mads Koerstz, Maria H. Rasmussen, Jan H. Jensen

  SciPost Chem. 1, 003 (2021) · published 1 October 2021 | Toggle abstract · pdf

  We show how fast semiempirical QM methods can be used to significantly decrease the CPU requirements for automated reaction mechanism discovery, using two different method for generating reaction products: graph-based systematic enumeration of all possible products and the meta-dynamics approach by Grimme (J. Chem. Theory. Comput. 2019, 15, 2847). We test the two approaches on the low-barrier reactions of 3-hydroperoxypropanal, which have been studied by a large variety of reaction discovery approaches and therefore provides a good benchmark. By using PM3 and GFN2-xTB for reaction energy and barrier screening the systematic approach identifies 64 reactions (out of 27,577 possible reactions) for DFT refinement, which in turn identifies the three reactions with lowest barriers plus a previously undiscovered reaction. With optimised hyperparameters meta-dynamics followed by PM3/GFN2-xTB-based screening identifies 15 reactions for DFT refinement, which in turn identifies the three reactions with lowest barrier. The number of DFT refinements can be further reduced to as little as six for both approaches by first verifying the transition states with GFN1-xTB. The main conclusion is that the semiempirical methods are accurate and fast enough to automatically identify promising candidates for DFT refinement for the low barrier reactions of 3-hydroperoxypropanal in about 15-30 minutes using relatively modest computational resources.

  7 citations

• A supervised learning algorithm for interacting topological insulators based on local curvature

  Paolo Molignini, Antonio Zegarra, Evert van Nieuwenburg, R. Chitra, Wei Chen

  SciPost Phys. 11, 073 (2021) · published 28 September 2021 | Toggle abstract · pdf

  Topological order in solid state systems is often calculated from the integration of an appropriate curvature function over the entire Brillouin zone. At topological phase transitions where the single particle spectral gap closes, the curvature function diverges and changes sign at certain high symmetry points in the Brillouin zone. These generic properties suggest the introduction of a supervised machine learning scheme that uses only the curvature function at the high symmetry points as input data. We apply this scheme to a variety of interacting topological insulators in different dimensions and symmetry classes. We demonstrate that an artificial neural network trained with the noninteracting data can accurately predict all topological phases in the interacting cases with very little numerical effort. Intriguingly, the method uncovers a ubiquitous interaction-induced topological quantum multicriticality in the examples studied.

  8 citations

• Navigator function for the conformal bootstrap

  Marten Reehorst, Slava Rychkov, David Simmons-Duffin, Benoit Sirois, Ning Su, Balt van Rees

  SciPost Phys. 11, 072 (2021) · published 28 September 2021 | Toggle abstract · pdf

  Current numerical conformal bootstrap techniques carve out islands in theory space by repeatedly checking whether points are allowed or excluded. We propose a new method for searching theory space that replaces the binary information “allowed”/“excluded” with a continuous “navigator” function that is negative in the allowed region and positive in the excluded region. Such a navigator function allows one to efficiently explore high-dimensional parameter spaces and smoothly sail towards any islands they may contain. The specific functions we introduce have several attractive features: they are well-defined in large regions of parameter space, can be computed with standard methods, and evaluation of their gradient is immediate due to an SDP gradient formula that we provide. The latter property allows for the use of efficient quasi-Newton optimization methods, which we illustrate by navigating towards the 3d Ising island.

  23 citations

• The Cosmological Bootstrap: Spinning correlators from symmetries and factorization

  Daniel Baumann, Carlos Duaso Pueyo, Austin Joyce, Hayden Lee, Guilherme L. Pimentel

  SciPost Phys. 11, 071 (2021) · published 28 September 2021 | Toggle abstract · pdf

  We extend the cosmological bootstrap to correlators involving massless particles with spin. In de Sitter space, these correlators are constrained both by symmetries and by locality. In particular, the de Sitter isometries become conformal symmetries on the future boundary of the spacetime, which are reflected in a set of Ward identities that the boundary correlators must satisfy. We solve these Ward identities by acting with weight-shifting operators on scalar seed solutions. Using this weight-shifting approach, we derive three- and four-point correlators of massless spin-1 and spin-2 fields with conformally coupled scalars. Four-point functions arising from tree-level exchange are singular in particular kinematic configurations, and the coefficients of these singularities satisfy certain factorization properties. We show that in many cases these factorization limits fix the structure of the correlators uniquely, without having to solve the conformal Ward identities. The additional constraint of locality for massless spinning particles manifests itself as current conservation on the boundary. We find that the four-point functions only satisfy current conservation if the s, t, and u-channels are related to each other, leading to nontrivial constraints on the couplings between the conserved currents and other operators in the theory. For spin-1 currents this implies charge conservation, while for spin-2 currents we recover the equivalence principle from a purely boundary perspective. For multiple spin-1 fields, we recover the structure of Yang-Mills theory. Finally, we apply our methods to slow-roll inflation and derive a few phenomenologically relevant scalar-tensor three-point functions.

  81 citations

• 3D gravity in a box

  Per Kraus, Ruben Monten, Richard M. Myers

  SciPost Phys. 11, 070 (2021) · published 27 September 2021 | Toggle abstract · pdf

  The quantization of pure 3D gravity with Dirichlet boundary conditions on a finite boundary is of interest both as a model of quantum gravity in which one can compute quantities which are "more local" than S-matrices or asymptotic boundary correlators, and for its proposed holographic duality to $T \overline{T}$-deformed CFTs. In this work we apply covariant phase space methods to deduce the Poisson bracket algebra of boundary observables. The result is a one-parameter nonlinear deformation of the usual Virasoro algebra of asymptotically AdS$_3$ gravity. This algebra should be obeyed by the stress tensor in any $T\overline{T}$-deformed holographic CFT. We next initiate quantization of this system within the general framework of coadjoint orbits, obtaining - in perturbation theory - a deformed version of the Alekseev-Shatashvili symplectic form and its associated geometric action. The resulting energy spectrum is consistent with the expected spectrum of $T\overline{T}$-deformed theories, although we only carry out the explicit comparison to $\mathcal{O}(1/\sqrt{c})$ in the $1/c$ expansion.

  20 citations

• Yang-Baxter and the Boost: splitting the difference

  Marius de Leeuw, Chiara Paletta, Anton Pribytok, Ana L. Retore, Paul Ryan

  SciPost Phys. 11, 069 (2021) · published 27 September 2021 | Toggle abstract · pdf

  In this paper we continue our classification of regular solutions of the Yang-Baxter equation using the method based on the spin chain boost operator developed in \cite{deLeeuw:2019zsi}. We provide details on how to find all non-difference form solutions and apply our method to spin chains with local Hilbert space of dimensions two, three and four. We classify all 16×16 solutions which exhibit su(2)+su(2) symmetry, which include the one-dimensional Hubbard model and the S-matrix of the AdS5 x S5 superstring sigma model. In all cases we find interesting novel solutions of the Yang-Baxter equation.

  15 citations

• Systematic strong coupling expansion for out-of-equilibrium dynamics in the Lieb-Liniger model

  Etienne Granet, Fabian H. L. Essler

  SciPost Phys. 11, 068 (2021) · published 27 September 2021 | Toggle abstract · pdf

  We consider the time evolution of local observables after an interaction quench in the repulsive Lieb-Liniger model. The system is initialized in the ground state for vanishing interaction and then time-evolved with the Lieb-Liniger Hamiltonian for large, finite interacting strength $c$. We employ the Quench Action approach to express the full time evolution of local observables in terms of sums over energy eigenstates and then derive the leading terms of a $1/c$ expansion for several one and two-point functions as a function of time $t>0$ after the quantum quench. We observe delicate cancellations of contributions to the spectral sums that depend on the details of the choice of representative state in the Quench Action approach and our final results are independent of this choice. Our results provide a highly non-trivial confirmation of the typicality assumptions underlying the Quench Action approach.

  10 citations

• On the Q operator and the spectrum of the XXZ model at root of unity

  Yuan Miao, Jules Lamers, Vincent Pasquier

  SciPost Phys. 11, 067 (2021) · published 22 September 2021 | Toggle abstract · pdf

  The spin-1/2 Heisenberg XXZ chain is a paradigmatic quantum integrable model. Although it can be solved exactly via Bethe ansatz techniques, there are still open issues regarding the spectrum at root of unity values of the anisotropy. We construct Baxter's Q operator at arbitrary anisotropy from a two-parameter transfer matrix associated to a complex-spin auxiliary space. A decomposition of this transfer matrix provides a simple proof of the transfer matrix fusion and Wronskian relations. At root of unity a truncation allows us to construct the Q operator explicitly in terms of finite-dimensional matrices. From its decomposition we derive truncated fusion and Wronskian relations as well as an interpolation-type formula that has been conjectured previously. We elucidate the Fabricius-McCoy (FM) strings and exponential degeneracies in the spectrum of the six-vertex transfer matrix at root of unity. Using a semicyclic auxiliary representation we give a conjecture for creation and annihilation operators of FM strings for all roots of unity. We connect our findings with the 'string-charge duality' in the thermodynamic limit, leading to a conjecture for the imaginary part of the FM string centres with potential applications to out-of-equilibrium physics.

  10 citations

• Conjectures on hidden Onsager algebra symmetries in interacting quantum lattice models

  Yuan Miao

  SciPost Phys. 11, 066 (2021) · published 22 September 2021 | Toggle abstract · pdf

  We conjecture the existence of hidden Onsager algebra symmetries in two interacting quantum integrable lattice models, i.e. spin-1/2 XXZ model and spin-1 Zamolodchikov-Fateev model at arbitrary root of unity values of the anisotropy. The conjectures relate the Onsager generators to the conserved charges obtained from semi-cyclic transfer matrices. The conjectures are motivated by two examples which are spin-1/2 XX model and spin-1 U(1)-invariant clock model. A novel construction of the semi-cyclic transfer matrices of spin-1 Zamolodchikov-Fateev model at arbitrary root of unity value of the anisotropy is carried out via transfer matrix fusion procedure.

  7 citations

• Bosonic and fermionic Gaussian states from Kähler structures

  Lucas Hackl, Eugenio Bianchi

  SciPost Phys. Core 4, 025 (2021) · published 22 September 2021 | Toggle abstract · pdf

  We show that bosonic and fermionic Gaussian states (also known as "squeezed coherent states") can be uniquely characterized by their linear complex structure $J$ which is a linear map on the classical phase space. This extends conventional Gaussian methods based on covariance matrices and provides a unified framework to treat bosons and fermions simultaneously. Pure Gaussian states can be identified with the triple $(G,\Omega,J)$ of compatible K\"ahler structures, consisting of a positive definite metric $G$, a symplectic form $\Omega$ and a linear complex structure $J$ with $J^2=-1\!\!1$. Mixed Gaussian states can also be identified with such a triple, but with $J^2\neq -1\!\!1$. We apply these methods to show how computations involving Gaussian states can be reduced to algebraic operations of these objects, leading to many known and some unknown identities. We apply these methods to the study of (A) entanglement and complexity, (B) dynamics of stable systems, (C) dynamics of driven systems. From this, we compile a comprehensive list of mathematical structures and formulas to compare bosonic and fermionic Gaussian states side-by-side.

  20 citations