Publications

Order by: publication date number of citations

• A tool to check whether a symmetry-compensated collinear magnetic material is antiferro- or altermagnetic

  Andriy Smolyanyuk, Libor Šmejkal, Igor I. Mazin

  SciPost Phys. Codebases 30 (2024) · published 12 June 2024 | Toggle abstract · pdf

  Altermagnets (AM) is a recently discovered class of collinear magnets that share some properties (anomalous transport, etc) with ferromagnets, some (zero net magnetization) with antiferromagnets, while also exhibiting unique properties (spin-splitting of electronic bands and resulting spin-splitter current). Since the moment compensation in AM is driven by symmetry, it must be possible to identify them by analyzing the crystal structure directly, without computing the electronic structure. Given the significant potential of AM for spintronics, it is very useful to have a tool for such an analysis. This work presents an open-access code implementing such a direct check.

  18 citations

• Static and dynamical signatures of Dzyaloshinskii-Moriya interactions in the Heisenberg model on the kagome lattice

  Francesco Ferrari, Sen Niu, Juraj Hasik, Yasir Iqbal, Didier Poilblanc, Federico Becca

  SciPost Phys. 14, 139 (2023) · published 1 June 2023 | Toggle abstract · pdf

  Motivated by recent experiments on Cs$_2$Cu$_3$SnF$_{12}$ and YCu$_{3}$(OH)$_{6}$Cl$_{3}$, we consider the ${S=1/2}$ Heisenberg model on the kagome lattice with nearest-neighbor super-exchange $J$ and (out-of-plane) Dzyaloshinskii-Moriya interaction $J_D$, which favors (in-plane) ${{\bf Q}=(0,0)}$ magnetic order. By using both variational Monte Carlo and tensor-network approaches, we show that the ground state develops a finite magnetization for $J_D/J \gtrsim 0.03 \mathrm{-} 0.04$; instead, for smaller values of the Dzyaloshinskii-Moriya interaction, the ground state has no magnetic order and, according to the fermionic wave function, develops a gap in the spinon spectrum, which vanishes for $J_D \to 0$. The small value of $J_D/J$ for the onset of magnetic order is particularly relevant for the interpretation of low-temperature behaviors of kagome antiferromagnets, including ZnCu$_{3}$(OH)$_{6}$Cl$_{2}$. For this reason, we assess the spin dynamical structure factor and the corresponding low-energy spectrum, by using the variational Monte Carlo technique. The existence of a continuum of excitations above the magnon modes is observed within the magnetically ordered phase, with a broad peak above the lowest-energy magnons, similarly to what has been detected by inelastic neutron scattering on Cs$_{2}$Cu$_{3}$SnF$_{12}$.

  18 citations

• Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations

  Aleksei V. Ivanov, Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson

  SciPost Phys. 15, 009 (2023) · published 13 July 2023 | Toggle abstract · pdf

  Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional calculations have been successful in describing the ground state of a great variety of systems, doubts have been expressed in the literature regarding the ability of such calculations to describe electronic excitations of point defects. A direct orbital optimization method is used here to perform time-independent, variational density functional calculations of a prototypical defect, the negatively charged nitrogen-vacancy center in diamond. The calculations include up to 511 atoms subject to periodic boundary conditions and the excited state calculations require similar computational effort as ground state calculations. Contrary to some previous reports, the use of local and semilocal density functionals gives the correct ordering of the low-lying triplet and singlet states, namely ${}^{3}A_2 < {}^{1}E < {}^{1}A_1 < {}^{3}E$. Furthermore, the more advanced meta generalized gradient approximation functionals give results that are in remarkably good agreement with high-level, many-body calculations as well as available experimental estimates, even for the excited singlet state which is often referred to as having multireference character. The lowering of the energy in the triplet excited state as the atom coordinates are optimized in accordance with analytical forces is also close to the experimental estimate and the resulting zero-phonon line triplet excitation energy is underestimated by only 0.15 eV. The approach used here is found to be a promising tool for studying electronic excitations of point defects in, for example, systems relevant for quantum technologies.

  18 citations

• Adaptive numerical solution of Kadanoff-Baym equations

  Francisco Meirinhos, Michael Kajan, Johann Kroha, Tim Bode

  SciPost Phys. Core 5, 030 (2022) · published 27 May 2022 | Toggle abstract · pdf

  A time-stepping scheme with adaptivity in both the step size and the integration order is presented in the context of non-equilibrium dynamics described via Kadanoff-Baym equations. The accuracy and effectiveness of the algorithm are analysed by obtaining numerical solutions of exactly solvable models. We find a significant reduction in the number of time-steps compared to fixed-step methods. Due to the at least quadratic scaling of Kadanoff-Baym equations, reducing the amount of steps can dramatically increase the accessible integration time, opening the door for the study of long-time dynamics in interacting systems. A selection of illustrative examples is provided, among them interacting and open quantum systems as well as classical stochastic processes. An open-source implementation of our algorithm in the scientific-computing language Julia is made available.

  18 citations

• Towards a quantum fluid theory of correlated many-fermion systems from first principles

  Z. A. Moldabekov, T. Dornheim, G. Gregori, F. Graziani, M. Bonitz, A. Cangi

  SciPost Phys. 12, 062 (2022) · published 16 February 2022 | Toggle abstract · pdf

  Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements first-principles methods for many-fermion systems at larger scales. We illustrate the failure of the standard Bohm potential central to QHD for strong perturbations when the density perturbation is larger than about $10^{-3}$ of the mean density. We then extend QHD to this regime via the \emph{many-fermion Bohm potential} from first-principles. This may lead to more accurate QHD simulations beyond their common application domain in the presence of strong perturbations at scales unattainable with first-principles methods.

  18 citations

• Statistical mechanics of coupled supercooled liquids in finite dimensions

  Benjamin Guiselin, Ludovic Berthier, Gilles Tarjus

  SciPost Phys. 12, 091 (2022) · published 14 March 2022 | Toggle abstract · pdf

  We study the statistical mechanics of supercooled liquids when the system evolves at a temperature $T$ with a field $\epsilon$ linearly coupled to its overlap with a reference configuration of the same liquid sampled at a temperature $T_0$. We use mean-field theory to fully characterize the influence of the reference temperature $T_0$, and we mainly study the case of a fixed, low-$T_0$ value in computer simulations. We numerically investigate the extended phase diagram in the $(\epsilon,T)$ plane of model glass-forming liquids in spatial dimensions $d=2$ and $d=3$, relying on umbrella sampling and reweighting techniques. For both $2d$ and $3d$ cases, a similar phenomenology with nontrivial thermodynamic fluctuations of the overlap is observed at low temperatures, but a detailed finite-size analysis reveals qualitatively distinct behaviors. We establish the existence of a first-order transition line for nonzero $\epsilon$ ending in a critical point in the universality class of the random-field Ising model (RFIM) in $d=3$. In $d=2$ instead, no phase transition is found in large enough systems at least down to temperatures below the extrapolated calorimetric glass transition temperature $T_g$. Our results confirm that glass-forming liquid samples of limited size display the thermodynamic fluctuations expected for finite systems undergoing a random first-order transition. They also support the relevance of the physics of the RFIM for supercooled liquids, which may then explain the qualitative difference between $2d$ and $3d$ glass-formers.

  18 citations

• Diagnosing weakly first-order phase transitions by coupling to order parameters

  Jonathan D'Emidio, Alexander A. Eberharter, Andreas M. Läuchli

  SciPost Phys. 15, 061 (2023) · published 14 August 2023 | Toggle abstract · pdf

  The hunt for exotic quantum phase transitions described by emergent fractionalized degrees of freedom coupled to gauge fields requires a precise determination of the fixed point structure from the field theoretical side, and an extreme sensitivity to weak first-order transitions from the numerical side. Addressing the latter, we revive the classic definition of the order parameter in the limit of a vanishing external field at the transition. We demonstrate that this widely understood, yet so far unused approach provides a diagnostic test for first-order versus continuous behavior that is distinctly more sensitive than current methods. We first apply it to the family of $Q$-state Potts models, where the nature of the transition is continuous for $Q\leq4$ and turns (weakly) first order for $Q>4$, using an infinite system matrix product state implementation. We then employ this new approach to address the unsettled question of deconfined quantum criticality in the $S=1/2$ Néel to valence bond solid transition in two dimensions, focusing on the square lattice $J$-$Q$ model. Our quantum Monte Carlo simulations reveal that both order parameters remain finite at the transition, directly confirming a first-order scenario with wide reaching implications in condensed matter and quantum field theory.

  17 citations

• Quantum Gutzwiller approach for the two-component Bose-Hubbard model

  Victor E. Colussi, Fabio Caleffi, Chiara Menotti, Alessio Recati

  SciPost Phys. 12, 111 (2022) · published 29 March 2022 | Toggle abstract · pdf

  We study the effects of quantum fluctuations in the two-component Bose-Hubbard model generalizing to mixtures the quantum Gutzwiller approach introduced recently in [Phys. Rev. Research 2, 033276 (2020)]. As a basis for our study, we analyze the mean-field ground-state phase diagram and spectrum of elementary excitations, with particular emphasis on the quantum phase transitions of the model. Within the quantum critical regimes, we address both the superfluid transport properties and the linear response dynamics to density and spin probes of direct experimental relevance. Crucially, we find that quantum fluctuations have a dramatic effect on the drag between the superfluid species of the system, particularly in the vicinity of the paired and antipaired phases absent in the usual one-component Bose-Hubbard model. Additionally, we analyse the contributions of quantum corrections to the one-body coherence and density/spin fluctuations from the perspective of the collective modes of the system, providing results for the few-body correlations in all the regimes of the phase diagram.

  17 citations

• Signatures of a critical point in the many-body localization transition

  Ángel L. Corps, Rafael A. Molina, and Armando Relaño

  SciPost Phys. 10, 107 (2021) · published 17 May 2021 | Toggle abstract · pdf

  Disordered interacting spin chains that undergo a many-body localization transition are characterized by two limiting behaviors where the dynamics are chaotic and integrable. However, the transition region between them is not fully understood yet. We propose here a possible finite-size precursor of a critical point that shows a typical finite-size scaling and distinguishes between two different dynamical phases. The kurtosis excess of the diagonal fluctuations of the full one-dimensional momentum distribution from its microcanonical average is maximum at this singular point in the paradigmatic disordered $J_1$-$J_2$ model. For system sizes accessible to exact diagonalization, both the position and the size of this maximum scale linearly with the system size. Furthermore, we show that this singular point is found at the same disorder strength at which the Thouless and the Heisenberg energies coincide. Below this point, the spectral statistics follow the universal random matrix behavior up to the Thouless energy. Above it, no traces of chaotic behavior remain, and the spectral statistics are well described by a generalized semi-Poissonian model, eventually leading to the integrable Poissonian behavior. We provide, thus, an integrated scenario for the many-body localization transition, conjecturing that the critical point in the thermodynamic limit, if it exists, should be given by this value of disorder strength.

  17 citations

• The classical two-dimensional Heisenberg model revisited: An $SU(2)$-symmetric tensor network study

  Philipp Schmoll, Augustine Kshetrimayum, Jens Eisert, Román Orús, Matteo Rizzi

  SciPost Phys. 11, 098 (2021) · published 29 November 2021 | Toggle abstract · pdf

  The classical Heisenberg model in two spatial dimensions constitutes one of the most paradigmatic spin models, taking an important role in statistical and condensed matter physics to understand magnetism. Still, despite its paradigmatic character and the widely accepted ban of a (continuous) spontaneous symmetry breaking, controversies remain whether the model exhibits a phase transition at finite temperature. Importantly, the model can be interpreted as a lattice discretization of the $O(3)$ non-linear sigma model in $1+1$ dimensions, one of the simplest quantum field theories encompassing crucial features of celebrated higher-dimensional ones (like quantum chromodynamics in $3+1$ dimensions), namely the phenomenon of asymptotic freedom. This should also exclude finite-temperature transitions, but lattice effects might play a significant role in correcting the mainstream picture. In this work, we make use of state-of-the-art tensor network approaches, representing the classical partition function in the thermodynamic limit over a large range of temperatures, to comprehensively explore the correlation structure for Gibbs states. By implementing an $SU(2)$ symmetry in our two-dimensional tensor network contraction scheme, we are able to handle very large effective bond dimensions of the environment up to $\chi_E^\text{eff} \sim 1500$, a feature that is crucial in detecting phase transitions. With decreasing temperatures, we find a rapidly diverging correlation length, whose behaviour is apparently compatible with the two main contradictory hypotheses known in the literature, namely a finite-$T$ transition and asymptotic freedom, though with a slight preference for the second.

  17 citations