Ternary Unitary Quantum Lattice Models and Circuits in 2+1 Dimensions.

We extend the concept of dual unitary quantum gates introduced in Phys. Rev. Lett. 123, 210601 (2019)PRLTAO0031-900710.1103/PhysRevLett.123.210601 to quantum lattice models in 2+1 dimensions, by introducing and studying ternary unitary four-particle gates, which are unitary in time and both spatial dimensions. When used as building blocks of lattice models with periodic boundary conditions in time and space (corresponding to infinite temperature states), dynamical correlation functions exhibit a light ray structure. We also generalize solvable matrix product states introduced in Phys. Rev. B 101, 094304 (2020)PRBMDO2469-995010.1103/PhysRevB.101.094304 to two spatial dimensions with cylindrical boundary conditions, by showing that the analogous solvable projected entangled pair states can be identified with matrix product unitaries. In the resulting tensor network for evaluating equal-time correlation functions, the bulk ternary unitary gates cancel out. We delineate and implement a numerical algorithm for computing such correlations by contracting the remaining tensors.

Numerical observation of emergent spacetime supersymmetry at quantum criticality.

No definitive evidence of spacetime supersymmetry (SUSY) that transmutes fermions into bosons and vice versa has been revealed in nature so far. Moreover, the question of whether spacetime SUSY in 2 + 1 and higher dimensions can emerge in generic lattice microscopic models remains open. Here, we introduce a lattice realization of a single Dirac fermion in 2 + 1 dimensions with attractive interactions that preserves both time-reversal and chiral symmetries. By performing sign problem-free determinant quantum Monte Carlo simulations, we show that an interacting single Dirac fermion in 2 + 1 dimensions features a superconducting quantum critical point (QCP). We demonstrate that the N = 2 spacetime SUSY in 2 + 1 dimensions emerges at the superconducting QCP by showing that the fermions and bosons have identical anomalous dimensions 1/3, a hallmark of the emergent SUSY. We further show some experimental signatures that may be measured to test such emergent SUSY in candidate systems.

Numerical evidence of fluctuating stripes in the normal state of high-Tc cuprate superconductors.

Upon doping, Mott insulators often exhibit symmetry breaking where charge carriers and their spins organize into patterns known as stripes. For high-transition temperature cuprate superconductors, stripes are widely suspected to exist in a fluctuating form. We used numerically exact determinant quantum Monte Carlo calculations to demonstrate dynamical stripe correlations in the three-band Hubbard model, which represents the local electronic structure of the copper-oxygen plane. Our results, which are robust to varying parameters, cluster size, and boundary conditions, support the interpretation of experimental observations such as the hourglass magnetic dispersion and the Yamada plot of incommensurability versus doping in terms of the physics of fluctuating stripes. These findings provide a different perspective on the intertwined orders emerging from the cuprates' normal state.

Searching for the Tracy-Widom distribution in nonequilibrium processes.

While originally discovered in the context of the Gaussian unitary ensemble, the Tracy-Widom distribution also rules the height fluctuations of growth processes. This suggests that there might be other nonequilibrium processes in which the Tracy-Widom distribution plays an important role. In our contribution we study one-dimensional systems with domain wall initial conditions. For an appropriate choice of parameters, the profile develops a rarefaction wave while maintaining the initial equilibrium states far to the left and right, which thus serve as infinitely extended thermal reservoirs. For a Fermi-Pasta-Ulam type anharmonic chain, we will demonstrate that the time-integrated current has a deterministic contribution, linear in time t, and fluctuations of size t^{1/3} with a Tracy-Widom distributed random amplitude.

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory.

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. However, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.

Numerical test of hydrodynamic fluctuation theory in the Fermi-Pasta-Ulam chain.

Recent work has developed a nonlinear hydrodynamic fluctuation theory for a chain of coupled anharmonic oscillators governing the conserved fields, namely, stretch, momentum, and energy. The linear theory yields two propagating sound modes and one diffusing heat mode, all three with diffusive broadening. In contrast, the nonlinear theory predicts that, at long times, the sound mode correlations satisfy Kardar-Parisi-Zhang scaling, while the heat mode correlations have Lévy-walk scaling. In the present contribution we report on molecular dynamics simulations of Fermi-Pasta-Ulam chains to compute various spatiotemporal correlation functions and compare them with the predictions of the theory. We obtain very good agreement in many cases, but also some deviations.

Equilibrium time-correlation functions for one-dimensional hard-point systems.

As recently proposed, the long-time behavior of equilibrium time-correlation functions for one-dimensional systems are expected to be captured by a nonlinear extension of fluctuating hydrodynamics. We outline the predictions from the theory aimed at the comparison with molecular dynamics. We report on numerical simulations of a fluid with a hard-shoulder potential and of a hard-point gas with alternating masses. These models have in common that the collision time is zero and their dynamics amounts to iterating collision by collision. The theory is well confirmed, with the twist that the nonuniversal coefficients are still changing at longest accessible times.

Numerical Methods for a Kohn-Sham Density Functional Model Based on Optimal Transport.

In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies, our work is not restricted to radially symmetric densities. In the SCE framework, the exchange-correlation functional encodes the effects of the strong correlation regime by minimizing the pairwise Coulomb repulsion, resulting in an optimal transport problem. We give a mathematical derivation of the self-consistent Kohn-Sham-SCE equations, construct an efficient numerical discretization for this type of problem for N = 2 electrons, and apply it to the H2 molecule in its dissociating limit.

N-density representability and the optimal transport limit of the Hohenberg-Kohn functional.

We derive and analyze a hierarchy of approximations to the strongly correlated limit of the Hohenberg-Kohn functional. These "density representability approximations" are obtained by first noting that in the strongly correlated limit, N-representability of the pair density reduces to the requirement that the pair density must come from a symmetric N-point density. One then relaxes this requirement to the existence of a representing symmetric k-point density with k < N. The approximate energy can be computed by simulating a fictitious k-electron system. We investigate the approximations by deriving analytically exact results for a 2-site model problem, and by incorporating them into a self-consistent Kohn-Sham calculation for small atoms. We find that the low order representability conditions already capture the main part of the correlations.

Matrix-valued Boltzmann equation for the nonintegrable Hubbard chain.

The standard Fermi-Hubbard chain becomes nonintegrable by adding to the nearest neighbor hopping additional longer range hopping amplitudes. We assume that the quartic interaction is weak and investigate numerically the dynamics of the chain on the level of the Boltzmann type kinetic equation. Only the spatially homogeneous case is considered. We observe that the huge degeneracy of stationary states in the case of nearest neighbor hopping is lost and the convergence to the thermal Fermi-Dirac distribution is restored. The convergence to equilibrium is exponentially fast. However for small next-nearest neighbor hopping amplitudes one has a rapid relaxation towards the manifold of quasistationary states and slow relaxation to the final equilibrium state.

Dynamic correlators of Fermi-Pasta-Ulam chains and nonlinear fluctuating hydrodynamics.

We study the equilibrium time correlations for the conserved fields of classical anharmonic chains and argue that their dynamic correlator can be predicted on the basis of nonlinear fluctuating hydrodynamics. In fact, our scheme is more general and would also cover other one-dimensional Hamiltonian systems, for example, classical and quantum fluids. Fluctuating hydrodynamics is a nonlinear system of conservation laws with noise. For a single mode, it is equivalent to the noisy Burgers equation, for which explicit solutions are available. Our focus is the case of several modes. No exact solution has been found so far, and we rely on a one-loop approximation. The resulting mode-coupling equations have a quadratic memory kernel and describe the time evolving 3×3 correlator matrix of the locally conserved fields. Long time asymptotics is computed analytically, and finite time properties are obtained through a numerical simulation of the mode-coupling equations.

Matrix-valued Boltzmann equation for the Hubbard chain.

We study, both analytically and numerically, the Boltzmann transport equation for the Hubbard chain with nearest-neighbor hopping and spatially homogeneous initial condition. The time-dependent Wigner function is matrix-valued because of spin. The H theorem holds. The nearest-neighbor chain is integrable, which, on the kinetic level, is reflected by infinitely many additional conservation laws and linked to the fact that there are also nonthermal stationary states. We characterize all stationary solutions. Numerically, we observe an exponentially fast convergence to stationarity and investigate the convergence rate in dependence on the initial conditions.

Efficient algorithm for asymptotics-based configuration-interaction methods and electronic structure of transition metal atoms.

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schrödinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, and apply to 3d transition metal atoms an efficient and accurate algorithm for asymptotics-based CI. Efficiency gains come from exact (symbolic) decomposition of the CI space into irreducible symmetry subspaces at essentially linear computational cost in the number of radial subshells with fixed angular momentum, use of reduced density matrices in order to avoid having to store wave functions, and use of Slater-type orbitals (STOs). The required Coulomb integrals for STOs are evaluated in closed form, with the help of Hankel matrices, Fourier analysis, and residue calculus. Applications to 3d transition metal atoms are in good agreement with experimental data. In particular, we reproduce the anomalous magnetic moment and orbital filling of chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.