arXiv subjects

Shenglong Xu

Publications and source records attributed to Shenglong Xu.

At least 37 records · Page 2Linked to original sources

arXiv2021

Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically favorable since obtaining 3D equilibrium structures requires extremely expensive calculations. In this work, we design a deep graph neural network to predict quantum properties by directly learning from 2D molecular graphs. In addition, we propose a 3D graph neural network to learn from low-cost conformer sets, which can be obtained with open-source tools using an affordable budget. We employ our methods to participate in the 2021 KDD Cup on OGB Large-Scale Challenge (OGB-LSC), which aims to predict the HOMO-LUMO energy gap of molecules. Final evaluation results reveal that we are one of the winners with a mean absolute error of 0.1235 on the holdout test set. Our implementation is available as part of the MoleculeX package (https://github.com/divelab/MoleculeX).

cs.LG↗

arXiv2021

Hilbert Space Fragmentation and Exact Scars of Generalized Fredkin Spin Chains

In this work, based on the Fredkin spin chain, we introduce a family of spin-$1/2$ many-body Hamiltonians with a three-site interaction featuring a fragmented Hilbert space with coexisting quantum many-body scars. The fragmentation results from an emergent kinetic constraint resembling the conserved spin configuration in the 1D Fermi-Hubbard model in the infinite onsite repulsion limit. To demonstrate the many-body scars, we construct an exact eigenstate that is in the middle of the spectrum within each fractured sub-sector displaying either logarithmic or area-law entanglement entropy. The interplay between fragmentation and scarring leads to rich tunable non-ergodic dynamics by quenching different initial states that is shown through large scale matrix product state simulations. In addition, we provide a Floquet quantum circuit that displays non-ergodic dynamics as a result of sharing the same fragmentation structure and scarring as the Hamiltonian.

cond-mat.str-el↗

arXiv2020

The Speed of Quantum Information Spreading in Chaotic Systems

We present a general theory of quantum information propagation in chaotic quantum many-body systems. The generic expectation in such systems is that quantum information does not propagate in localized form; instead, it tends to spread out and scramble into a form that is inaccessible to local measurements. To characterize this spreading, we define an information speed via a quench-type experiment and derive a general formula for it as a function of the entanglement density of the initial state. As the entanglement density varies from zero to one, the information speed varies from the entanglement speed to the butterfly speed. We verify that the formula holds both for a quantum chaotic spin chain and in field theories with an AdS/CFT gravity dual. For the second case, we study in detail the dynamics of entanglement in two-sided Vaidya-AdS-Reissner-Nordstrom black branes. We also show that, with an appropriate decoding process, quantum information can be construed as moving at the information speed, and, in the case of AdS/CFT, we show that a locally detectable signal propagates at the information speed in a spatially local variant of the traversable wormhole setup.

cond-mat.stat-mech↗

arXiv2020

A Sparse Model of Quantum Holography

We study a sparse version of the Sachdev-Ye-Kitaev (SYK) model defined on random hypergraphs constructed either by a random pruning procedure or by randomly sampling regular hypergraphs. The resulting model has a new parameter, $k$, defined as the ratio of the number of terms in the Hamiltonian to the number of degrees of freedom, with the sparse limit corresponding to the thermodynamic limit at fixed $k$. We argue that this sparse SYK model recovers the interesting global physics of ordinary SYK even when $k$ is of order unity. In particular, at low temperature the model exhibits a gravitational sector which is maximally chaotic. Our argument proceeds by constructing a path integral for the sparse model which reproduces the conventional SYK path integral plus gapped fluctuations. The sparsity of the model permits larger scale numerical calculations than previously possible, the results of which are consistent with the path integral analysis. Additionally, we show that the sparsity of the model considerably reduces the cost of quantum simulation algorithms. This makes the sparse SYK model the most efficient currently known route to simulate a holographic model of quantum gravity. We also define and study a sparse supersymmetric SYK model, with similar conclusions to the non-supersymmetric case. Looking forward, we argue that the class of models considered here constitute an interesting and relatively unexplored sparse frontier in quantum many-body physics.

cond-mat.str-el↗

arXiv2020

The operator Lévy flight: light cones in chaotic long-range interacting systems

We argue that chaotic power-law interacting systems have emergent limits on information propagation, analogous to relativistic light cones, which depend on the spatial dimension $d$ and the exponent $α$ governing the decay of interactions. Using the dephasing nature of quantum chaos, we map the problem to a stochastic model with a known phase diagram. A linear light cone results for $α\ge d+1/2$. We also provide a Lévy flight (long-range random walk) interpretation of the results and show consistent numerical data for 1d long-range spin models with 200 sites.

cond-mat.stat-mech↗

arXiv2019

Scrambling dynamics across a thermalization-localization quantum phase transition

We study quantum information scrambling, specifically the growth of Heisenberg operators, in large disordered spin chains using matrix product operator dynamics to scan across the thermalization-localization quantum phase transition. We observe ballistic operator growth for weak disorder, and a sharp transition to a phase with sub-ballistic operator spreading. The critical disorder strength for the ballistic to sub-ballistic transition is well below the many body localization phase transition, as determined from finite size scaling of energy eigenstate entanglement entropy in small chains. In contrast, we find that the transition from sub-ballistic to logarithmic behavior at the actual eigenstate localization transition is not resolved in our finite numerics. These data are discussed in the context of a universal form for the growing operator shape and substantiated with a simple phenomenological model of rare regions.

cond-mat.str-el↗

arXiv2019

Locality, Quantum Fluctuations, and Scrambling

Thermalization of chaotic quantum many-body systems under unitary time evolution is related to the growth in complexity of initially simple Heisenberg operators. Operator growth is a manifestation of information scrambling and can be diagnosed by out-of-time-order correlators (OTOCs). However, the behavior of OTOCs of local operators in generic chaotic local Hamiltonians remains poorly understood, with some semiclassical and large N models exhibiting exponential growth of OTOCs and a sharp chaos wavefront and other random circuit models showing a diffusively broadened wavefront. In this paper we propose a unified physical picture for scrambling in chaotic local Hamiltonians. We construct a random time-dependent Hamiltonian model featuring a large N limit where the OTOC obeys a Fisher-Kolmogorov-Petrovsky-Piskunov (FKPP) type equation and exhibits exponential growth and a sharp wavefront. We show that quantum fluctuations manifest as noise (distinct from the randomness of the couplings in the underlying Hamiltonian) in the FKPP equation and that the noise-averaged OTOC exhibits a cross-over to a diffusively broadened wavefront. At small N we demonstrate that operator growth dynamics, averaged over the random couplings, can be efficiently simulated for all time using matrix product state techniques. To show that time-dependent randomness is not essential to our conclusions, we push our previous matrix product operator methods to very large size and show that data for a time-independent Hamiltonian model are also consistent with a diffusively-broadened wavefront.

cond-mat.str-el↗

arXiv2019

One-dimensional Quantum Spin Dynamics of Bethe String States

Quantum dynamics of strongly correlated systems is a challenging problem. Although the low energy fractional excitations of one dimensional integrable models are often well-understood, exploring quantum dynamics in these systems remains challenging in the gapless regime, especially at intermediate and high energies. Based on the algebraic Bethe ansatz formalism, we study spin dynamics in a representative one dimensional strongly correlated model, {\it i.e. }, the antiferromagnetic spin-$\frac{1}{2}$ XXZ chain with the Ising anisotropy, via the form-factor formulae. Various excitations at different energy scales are identified crucial to the dynamic spin structure factors under the guidance of sum rules. At small magnetic polarizations, gapless excitations dominate the low energy spin dynamics arising from the magnetic-field-induced incommensurability. In contrast, spin dynamics at intermediate and high energies is characterized by the two- and three-string states, which are multi-particle excitations based on the commensurate Néel ordered background. Our work is helpful for experimental studies on spin dynamics in both condensed matter and cold atom systems beyond the low energy effective Luttinger liquid theory. Based on an intuitive physical picture, we speculate that the dynamic feature at high energies due to the multi-particle anti-bound state excitations can be generalized to non-integrable spin systems.

cond-mat.str-el↗

arXiv2019

Quantum Many-Body Scars and Space-Time Crystalline Order from Magnon Condensation

We study the eigenstate properties of a nonintegrable spin chain that was recently realized experimentally in a Rydberg-atom quantum simulator. In the experiment, long-lived coherent many-body oscillations were observed only when the system was initialized in a particular product state. This pronounced coherence has been attributed to the presence of special "scarred" eigenstates with nearly equally-spaced energies and putative nonergodic properties despite their finite energy density. In this paper we uncover a surprising connection between these scarred eigenstates and low-lying quasiparticle excitations of the spin chain. In particular, we show that these eigenstates can be accurately captured by a set of variational states containing a macroscopic number of magnons with momentum $π$. This leads to an interpretation of the scarred eigenstates as finite-energy-density condensates of weakly interacting $π$-magnons. One natural consequence of this interpretation is that the scarred eigenstates possess long-range order in both space and time, providing a rare example of the spontaneous breaking of continuous time-translation symmetry. We verify numerically the presence of this space-time crystalline order and explain how it is consistent with established no-go theorems precluding its existence in ground states and at thermal equilibrium.

cond-mat.str-el↗

arXiv2019

Butterfly effect in interacting Aubry-Andre model: thermalization, slow scrambling, and many-body localization

The many-body localization transition in quasiperiodic systems has been extensively studied in recent ultracold atom experiments. At intermediate quasiperiodic potential strength, a surprising Griffiths-like regime with slow dynamics appears in the absence of random disorder and mobility edges. In this work, we study the interacting Aubry-Andre model, a prototype quasiperiodic system, as a function of incommensurate potential strength using a novel dynamical measure, information scrambling, in a large system of 200 lattice sites. Between the thermal phase and the many-body localized phase, we find an intermediate dynamical phase where the butterfly velocity is zero and information spreads in space as a power-law in time. This is in contrast to the ballistic spreading in the thermal phase and logarithmic spreading in the localized phase. We further investigate the entanglement structure of the many-body eigenstates in the intermediate phase and find strong fluctuations in eigenstate entanglement entropy within a given energy window, which is inconsistent with the eigenstate thermalization hypothesis. Machine-learning on the entanglement spectrum also reaches the same conclusion. Our large-scale simulations suggest that the intermediate phase with vanishing butterfly velocity could be responsible for the slow dynamics seen in recent experiments.

cond-mat.str-el↗

arXiv2018

Interaction effects with varying $N$ in SU($N$) symmetric fermion lattice systems

The interaction effects in ultracold Fermi gases with SU($N$) symmetry are studied non-perturbatively in half-filled one-dimensional lattices by employing quantum Monte Carlo simulations.We find that as $N$ increases, weak and strong interacting systems are driven to a crossover region, but from opposite directions as a convergence of itinerancy and Mottness.In the weak interaction region, particles are nearly itinerant,and inter-particle collisions are enhanced by $N$, resulting in the amplification of interaction effects. In contrast, in the strong coupling region, increasing $N$ softens the Mott-insulating background through the enhanced virtual hopping processes.The crossover region exhibits nearly $N$-independent physical quantities, including the relative bandwidth, Fermi distribution, and the spin structure factor.The difference between even-$N$ and odd-$N$ systems is most prominent at small $N$'s with strong interactions, since the odd case allows local real hopping with an energy scale much larger than the virtual one.The above effects can be experimentally tested in ultracold atom experiments with alkaline-earth (-like) fermions such as $^{87}$Sr ($^{173}$Yb).

cond-mat.str-el↗

arXiv2018

Ferromagnetism and Wigner crystallization in Kagome graphene and related structures

Interaction in a flat band is magnified due to the divergence in the density of states, which gives rise to a variety of many-body phenomena such as ferromagnetism and Wigner crystallization. Until now, however, most studies of the flat band physics are based on model systems, making their experimental realization a distant future. Here, we propose a class of systems made of real atoms, namely, carbon atoms with realistic physical interactions (dubbed here as Kagome graphene/graphyne). Density functional theory calculations reveal that these Kagome lattices offer a controllable way to realize robust flat bands sufficiently close to the Fermi level. Upon hole doping, they split into spin-polarized bands at different energies to result in a flat-band ferromagnetism. At a half filling, this splitting reaches its highest level of 768 meV. At smaller fillings, e.g., when ν=1/6, on the other hand, a Wigner crystal spontaneously forms, where the electrons form closed loops localized on the grid points of a regular triangular lattice. It breaks the translational symmetry of the original Kagome lattice. We further show that the Kagome lattices exhibit good mechanical stabilities, based on which a possible route for experimental realization of the Kagome graphene is also proposed.

cond-mat.mtrl-sci↗

arXiv2018

Space-time crystal and space-time group

Crystal structures and the Bloch theorem play a fundamental role in condensed matter physics. We extend the static crystal to the dynamic "space-time" crystal characterized by the general intertwined space-time periodicities in $D+1$ dimensions, which include both the static crystal and the Floquet crystal as special cases. A new group structure dubbed "space-time" group is constructed to describe the discrete symmetries of space-time crystal. Compared to space and magnetic groups, space-time group is augmented by "time-screw" rotations and "time-glide" reflections involving fractional translations along the time direction. A complete classification of the 13 space-time groups in 1+1D is performed. The Kramers-type degeneracy can arise from the glide time-reversal symmetry without the half-integer spinor structure, which constrains the winding number patterns of spectral dispersions. In 2+1D, non-symmorphic space-time symmetries enforce spectral degeneracies, leading to protected Floquet semi-metal states. Our work provides a general framework for further studying topological properties of the $D+1$ dimensional space-time crystal.

cond-mat.str-el↗

arXiv2018

Accessing scrambling using matrix product operators

Scrambling, a process in which quantum information spreads over a complex quantum system becoming inaccessible to simple probes, happens in generic chaotic quantum many-body systems, ranging from spin chains, to metals, even to black holes. Scrambling can be measured using out-of-time-ordered correlators (OTOCs), which are closely tied to the growth of Heisenberg operators. In this work, we present a general method to calculate OTOCs of local operators in local one-dimensional systems based on approximating Heisenberg operators as matrix-product operators (MPOs). Contrary to the common belief that such tensor network methods work only at early times, we show that the entire early growth region of the OTOC can be captured using an MPO approximation with modest bond dimension. We analytically establish the goodness of the approximation by showing that if an appropriate OTOC is close to its initial value, then the associated Heisenberg operator has low entanglement across a given cut. We use the method to study scrambling in a chaotic spin chain with $201$ sites. Based on this data and OTOC results for black holes, local random circuit models, and non-interacting systems, we conjecture a universal form for the dynamics of the OTOC near the wavefront. We show that this form collapses the chaotic spin chain data over more than fifteen orders of magnitude.

quant-ph↗

arXiv2017

Experimental Observation of Bethe Strings

Almost one century ago, string states - complex bound states (Wellenkomplexe) of magnetic excitations - have been predicted to exist in one-dimensional quantum magnets and since then become a subject of intensive theoretical study. However, experimental realization and identification of string states in condensed-matter systems remains an unsolved challenge up to date. Here we use high-resolution terahertz spectroscopy to identify string states in the antiferromagnetic Heisenberg-Ising chain SrCo2V2O8 in strong longitudinal magnetic fields. We observe complex bound states (strings) and fractional magnetic excitations (psinons and antipsinons) in the field-induced critical regime, which are precisely described by the Bethe ansatz. Our study reveals that two-string and three-string states govern the quantum spin dynamics close to the quantum criticality, while the fractional excitations are dominant at low energies, reflecting the antiferromagnetic quantum fluctuations.

cond-mat.str-el↗

arXiv2016

From confined spinons to emergent fermions: Observation of elementary magnetic excitations in a transverse-field Ising chain

We report on spectroscopy study of elementary magnetic excitations in an Ising-like antiferromagnetic chain compound SrCo$_2$V$_2$O$_8$ as a function of temperature and applied transverse magnetic field up to 25 T. An optical as well as an acoustic branch of confined spinons, the elementary excitations at zero field, are identified in the antiferromagnetic phase below the Néel temperature of 5 K and described by a one-dimensional Schrödinger equation. The confinement can be suppressed by an applied transverse field and a quantum disordered phase is induced at 7 T. In this disordered paramagnetic phase, we observe three emergent fermionic excitations with different transverse-field dependencies. The nature of these modes is clarified by studying spin dynamic structure factor of a 1D transverse-field Heisenberg-Ising (XXZ) model using the method of infinite time evolving block decimation. Our work reveals emergent quantum phenomena and provides a concrete system for testifying theoretical predications of one-dimension quantum spin models.

cond-mat.str-el↗

arXiv2016

Room temperature magnetism on the zigzag edges of phosphorene nanoribbons

Searching for room temperature ferromagnetic semiconductors has evolved into a broad field of material science and spintronics for decades, nevertheless, these novel states remain rare. Phosphorene, a monolayer black phosphorus with a puckered honeycomb lattice structure possessing a finite band gap and high carrier mobility, has been synthesized recently. Here we show, by means of two different large scale quantum Monte-Carlo methods, that relatively weak interactions can lead to remarkable edge magnetism in the phosphorene nanoribbons. The ground state constrained path quantum Monte-Carlo simulations reveal strong ferromagnetic correlations along the zigzag edges, and the finite temperature determinant quantum Monte-Carlo calculations show a high Curie temperature up to room temperature.

cond-mat.str-el↗

arXiv2016

Renormalization Group Circuits for Gapless States

We show that a large class of gapless states are renormalization group fixed points in the sense that they can be grown scale by scale using local unitaries. This class of examples includes some theories with dynamical exponent different from one, but does not include conformal field theories. The key property of the states we consider is that the ground state wavefunction is related to the statistical weight of a local statistical model. We give several examples of our construction in the context of Ising magnetism.

cond-mat.str-el↗