Publications

Order by: publication date number of citations

• Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

  Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen

  SciPost Chem. 2, 002 (2023) · published 27 June 2023 | Toggle abstract · pdf

  While there is a great deal of interest in methods aimed at explaining machine learning predictions of chemical properties, it is difficult to quantitatively benchmark such methods, especially for regression tasks. We show that the Crippen logP model (J. Chem. Inf. Comput. Sci. 1999, 39, 868) provides an excellent benchmark for atomic attribution/heatmap approaches, especially if the ground truth heatmaps can be adjusted to reflect the molecular representation. The "atom attribution from finger prints"-method developed by Riniker and Landrum (J. Chem. Inf. Comput. Sci. 2013, 5, 43) gives atomic attribution heatmaps that are in reasonable agreement with the atomic contribution heatmaps of the Crippen logP model for most molecules, with average heatmap overlaps of up to 0.54. The agreement is increased significantly (to 0.75) when the atomic contributions are adjusted to match the fact that the molecular representation is fragment-based rather than atom-based (the finger print-adapted (FPA) ground truth vector). Most heatmaps and the corresponding FPA overlaps are relatively insensitive to the training set size and the results are close to converged for a training set size of 1000 molecules, although for molecules with low overlap some heatmaps change significantly. Using the "remove an atom" approach for graph convolutional neural networks (GCNNs) suggested by Matveieva and Polishchuk (J. Cheminform. 2021, 13, 41) we find an average heatmap overlap of 0.47 for the atomic contribution heatmaps of the Crippen logP model. Like the simpler attribution benchmarks for classification tasks that have come before it, this work sets the bar for regression tasks.

  4 citations

• Gaining insights on anyon condensation and 1-form symmetry breaking across a topological phase transition in a deformed toric code model

  Joe Huxford, Dung Xuan Nguyen, Yong Baek Kim

  SciPost Phys. 15, 253 (2023) · published 22 December 2023 | Toggle abstract · pdf

  We examine the condensation and confinement mechanisms exhibited by a deformed toric code model proposed in [Castelnovo and Chamon, Phys. Rev. B 77, 054433 (2008)]. The model describes both sides of a phase transition from a topological phase to a trivial phase. Our findings reveal an unconventional confinement mechanism that governs the behavior of the toric code excitations within the trivial phase. Specifically, the confined magnetic charge can still be displaced without any energy cost, albeit only via the application of non-unitary operators that reduce the norm of the state. This peculiar phenomenon can be attributed to a previously known feature of the model: It maintains the non-trivial ground state degeneracy of the toric code throughout the transition. We describe how this degeneracy arises in both phases in terms of spontaneous symmetry breaking of a generalized (1-form) symmetry and explain why such symmetry breaking is compatible with the trivial phase. The present study implies the existence of subtle considerations that must be addressed in the context of recently posited connections between topological phases and broken higher-form symmetries.

  4 citations

• Phase diagram for strong-coupling Bose polarons

  Arthur Christianen, J. Ignacio Cirac, Richard Schmidt

  SciPost Phys. 16, 067 (2024) · published 5 March 2024 | Toggle abstract · pdf

  Important properties of complex quantum many-body systems and their phase diagrams can often already be inferred from the impurity limit. The Bose polaron problem describing an impurity atom immersed in a Bose-Einstein condensate is a paradigmatic example. The interplay between the impurity-mediated attraction between the bosons and their intrinsic repulsion makes this model rich and interesting, but also complex to describe theoretically. To tackle this challenge, we develop a quantum chemistry-inspired computational technique and compare two variational methods that fully include both the boson-impurity and interboson interactions. We find one regime where the impurity-mediated interactions overcome the repulsion between the bosons, so that a sweep of the boson-impurity interaction strength leads to an instability of the polaron due to the formation of many-body clusters. If instead the interboson interactions dominate, the impurity will experience a crossover from a polaron into a few-body bound state. We achieve a unified understanding incorporating both of these regimes and show that they are experimentally accessible. Moreover, we develop an analytical model that allows us to interpret these phenomena in the Landau framework of phase transitions, revealing a deep connection of the Bose polaron model to both few- and many-body physics.

  4 citations

• Correlations of quantum curvature and variance of Chern numbers

  Omri Gat, Michael Wilkinson

  SciPost Phys. 10, 149 (2021) · published 21 June 2021 | Toggle abstract · pdf

  We analyse the correlation function of the quantum curvature in complex quantum systems, using a random matrix model to provide an exemplar of a universal correlation function. We show that the correlation function diverges as the inverse of the distance at small separations. We also define and analyse a correlation function of mixed states, showing that it is finite but singular at small separations. A scaling hypothesis on a universal form for both types of correlations is supported by Monte-Carlo simulations. We relate the correlation function of the curvature to the variance of Chern integers which can describe quantised Hall conductance.

  4 citations

• Topologically stable ergodicity breaking from emergent higher-form symmetries in generalized quantum loop models

  Charles Stahl, Rahul Nandkishore, Oliver Hart

  SciPost Phys. 16, 068 (2024) · published 8 March 2024 | Toggle abstract · pdf

  We present a set of generalized quantum loop models that provably exhibit topologically stable ergodicity breaking. These results hold for both periodic and open boundary conditions, and derive from a one-form symmetry (notably not being restricted to sectors of extremal one-form charge). We identify simple models in which this one-form symmetry can be emergent, giving rise to the aforementioned ergodicity breaking as an exponentially long-lived prethermal phenomenon. We unveil a web of dualities that connects these models, in certain limits, to models that have previously been discussed in the literature. We also identify nonlocal conserved quantities in such models, which correspond to patterns of system-spanning domain walls and are robust to the addition of arbitrary $k$-local perturbations.

  4 citations

• Characteristic determinant and Manakov triple for the double elliptic integrable system

  A. Grekov, A. Zotov

  SciPost Phys. 10, 055 (2021) · published 4 March 2021 | Toggle abstract · pdf

  Using the intertwining matrix of the IRF-Vertex correspondence we propose a determinant representation for the generating function of the commuting Hamiltonians of the double elliptic integrable system. More precisely, it is a ratio of the normally ordered determinants, which turns into a single determinant in the classical case. With its help we reproduce the recently suggested expression for the eigenvalues of the Hamiltonians for the dual to elliptic Ruijsenaars model. Next, we study the classical counterpart of our construction, which gives expression for the spectral curve and the corresponding $L$-matrix. This matrix is obtained explicitly as a weighted average of the Ruijsenaars and/or Sklyanin type Lax matrices with the weights as in the theta function series definition. By construction the $L$-matrix satisfies the Manakov triple representation instead of the Lax equation. Finally, we discuss the factorized structure of the $L$-matrix.

  4 citations

• How a skyrmion can appear both massive and massless

  Xiaofan Wu, Oleg Tchernyshyov

  SciPost Phys. 12, 159 (2022) · published 12 May 2022 | Toggle abstract · pdf

  When a magnetic skyrmion is modeled as a point particle, its dynamics depends on the precise definition of the skyrmion center. The guiding-center position, defined as the first moment of the skyrmion density, exhibits Thiele's massless dynamics; position based on the first moment of magnetization component $m_z$ shows Larmor oscillations characteristic of a massive particle. We show that, even with the latter definition, the Larmor oscillations may be absent for certain types of external forces such as adiabatic spin torque. We offer an alternative mechanical model of a skyrmion featuring two coupled massless particles.

  4 citations

• The Boring Monopole

  Prateek Agrawal, Michael Nee

  SciPost Phys. 13, 049 (2022) · published 2 September 2022 | Toggle abstract · pdf

  We study false vacuum decays catalysed by magnetic monopoles which act as tunnelling sites with exponentially enhanced decay rates. The field profiles describing the decay do not have the typically assumed $O(3)/O(4)$ symmetry, thus requiring an extension of the usual decay rate calculation. To numerically determine the saddle point solutions which describe the tunnelling process we use a new algorithm based on the mountain pass theorem. This method can be applied more widely to phase transitions with reduced symmetry, such as decays away from the zero and infinite temperature limits. Our results show that monopole-catalysed tunnelling can dominate over the homogeneous false vacuum decay for a wide range of parameters, significantly modify the gravitational wave signal or trigger phase transitions which would otherwise never complete. A single boring monopole in our Hubble patch may determine the lifetime of the Standard Model vacuum.

  4 citations

• Ferromagnetism of LaCoO$_3$ films

  Andrii Sotnikov, Kyo-Hoon Ahn, Jan Kuneš

  SciPost Phys. 8, 082 (2020) · published 2 June 2020 | Toggle abstract · pdf

  We study ferromagnetic ordering and microscopic inhomogeneity in tensile strained LaCoO$_3$ using numerical simulations. We argue that both phenomena originate from effective superexchange interactions between atoms in the high-spin (HS) state mediated by the intermediate-spin excitations. We derive a model of the HS excitation as a bare atomic state dressed by electron and electron-hole fluctuations on the neighbor atoms. We construct a series of approximations to account for electron correlation effects responsible for HS fluctuations and magnetic exchange. The obtained amplitudes and directional dependence of magnetic couplings between the "dressed" HS states show a qualitative agreement with experimental observations and provide a new physical picture of LaCoO$_3$ films.

  4 citations

• Field-induced magnetic states in geometrically frustrated SrEr2O4

  N. Qureshi, O. Fabelo, P. Manuel, D. D. Khalyavin, E. Lhotel, S.X.M. Riberolles, G. Balakrishnan, O. A. Petrenko

  SciPost Phys. 11, 007 (2021) · published 12 July 2021 | Toggle abstract · pdf

  We report an unusual in-field behaviour of SrEr2O4 for a magnetic field applied along two high-symmetry directions, the a and c axes. This geometrically frustrated magnet hosts two crystallographically inequivalent Er ions, Er1 and Er2, that are both located on triangular zigzag ladders, but only one site, Er1, forms a long-range magnetic order at low temperatures in a zero field. We follow the sequence of peculiar field induced states in SrEr2O4 with detailed single-crystal magnetisation and neutron diffraction experiments. On appli- cation of an external field along the c axis, the long-range antiferromagnetic order of the Er1 ions is rapidly destroyed and replaced, in fields between 2 and 5 kOe, by a state with shorter-range correlations. The change in correlation length coincides with a fast increase in magnetisation during the metamagnetic transition above which a long-range order is reestablished and maintained into the high fields. The high-field ferromagnet-like order is characterised by sig- nificantly different magnetic moments on the two Er sites, with the Er1 site dominating the magnetisation process. For the field applied parallel to the a axis, in the field range of 4 to 12 kOe, the planes of diffuse magnetic scat- tering observed in zero field due to the one-dimensional correlations between the Er2 moments are replaced by much more localised but still diffuse features corresponding to the establishment of an up-up-down structure associated with a one-third magnetisation plateau. Above 14 kOe, a ferromagnet-like high-field order is induced following another phase transition. For this direction of the field, the Er2 moments dictate the succession of transitions while the Er1 mo- ments remain significantly less polarised. A complete field polarisation of both Er sites is not achieved even at 50 kOe for either field direction, reflecting the strongly anisotropic nature of magnetisation process in SrEr2O4.

  4 citations