Search for: All records

Imaginary-time response functions of finite-temperature quantum systems are often obtained with methods that exhibit stochastic or systematic errors. Reducing these errors comes at a large computational cost—in quantum Monte Carlo simulations, the reduction of noise by a factor of two incurs a simulation cost of a factor of four. In this paper, we relate certain imaginary-time response functions to an inner product on the space of linear operators on Fock space. We then show that data with noise typically does not respect the positive definiteness of its associated Gramian. The Gramian has the structure of a Hankel matrix. As a method for denoising noisy data, we introduce an alternating projection algorithm that finds the closest positive definite Hankel matrix consistent with noisy data. We test our methodology at the example of fermion Green's functions for continuous-time quantum Monte Carlo data and show remarkable improvements of the error, reducing noise by a factor of up to 20 in practical examples. We argue that Hankel projections should be used whenever finite-temperature imaginary-time data of response functions with errors is analyzed, be it in the context of quantum Monte Carlo, quantum computing, or in approximate semianalytic methodologies. Published by the American Physical Society2024 

Abstract A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path. Developing algorithms to accomplish this task on quantum computers has been an active area of development, yet finding all the relevant eigenstates along the reaction coordinate remains a difficult problem, and determining PESs is thus a costly proposal. In this paper, we demonstrate the use of a eigenvector continuation—a subspace expansion that uses a few eigenstates as a basis—as a tool for rapidly exploring PESs. We apply this to determining the binding PES or torsion PES for several molecules of varying complexity. In all cases, we show that the PES can be captured using relatively few basis states; suggesting that a significant amount of (quantum) computational effort can be saved by making use of already calculated ground states in this manner. 

Cuprates are promising candidates for study in developing highertemperature superconductors. A thorough understanding of a material’sphonon modes enables further investigation of its emergent properties,however, no complete reference of the phonon modes exists. Here, usingdensity functional theory, we evaluate the phonon frequencies and atomicdisplacements for La2CuO4,Bi2Sr2CuO6,and Bi2Sr2CaCu2O8,in their tetragonal structures. The phonon modes for all materials agreewith those expected from space group symmetry and display instabilitiescorresponding to known low-temperature structural phase transitions. 

Quantum phase transitions materialize as level crossings in the ground-state energy when the parameters of the Hamiltonian are varied. The resulting ground-state phase diagrams are straightforward to determine by exact diagonalization on classical computers, but are challenging on quantum computers because of the accuracy needed and the near degeneracy of the competing states close to the level crossings. On the other hand, classical computers are limited to small system sizes, which quantum computers may help overcome. In this work, we use a local adiabatic ramp for state preparation to allow us to directly compute ground-state phase diagrams on a quantum computer via time evolution. This methodology is illustrated by examining the ground states of the XY model with a magnetic field in the z-direction in one dimension. We are able to calculate an accurate phase diagram on both two- and three-site systems using IBM quantum machines. 

Most resonant inelastic x-ray scattering (RIXS) studies of dynamic charge order correlations in the cuprates have focused on the high-symmetry directions of the copper oxide plane. However, scattering along other in-plane directions should not be ignored as it may help understand, for example, the origin of charge order correlations or the isotropic scattering resulting in strange metal behavior. Our RIXS experiments reveal dynamic charge correlations over theq_x-q_yscattering plane in underdoped Bi₂Sr₂CaCu₂O_8+δ. Tracking the softening of the RIXS-measured bond-stretching phonon, we show that these dynamic correlations exist at energies below approximately 70 meV and are centered around a quasi-circular manifold in theq_x-q_yscattering plane with radius equal to the magnitude of the charge order wave vector,q_CO. This phonon-tracking procedure also allows us to rule out fluctuations of short-range directional charge order (i.e., centered around [q_x= ±q_CO,q_y= 0] and [q_x= 0,q_y= ±q_CO]) as the origin of the observed correlations. 

Time-resolved optical conductivity is an often used tool to interrogate quantum materials driven out of equilibrium. Theoretically calculating this observable is a complex topic with several approaches discussed in the literature. Using a nonequilibrium Keldysh formalism and a functional derivative approach to the conductivity, we present a comparison of two particular approaches to the calculation of the optical conductivity and their distinguishing features, as applied to a pumped superconductor. The two methods are distinguished by the relative motion of the probe and gate times; either the probe or gate time is kept fixed while the other is swept. We find that both the methods result in same qualitative features of the time-resolved conductivity after pump is over. However, calculating the conductivity by keeping the gate fixed removes artifacts inherent to the other method. We provide software that, based on data for the first method, is able to construct the second approach. 

Abstract Nonequilibrium phase transitions play a pivotal role in broad physical contexts, from condensed matter to cosmology. Tracking the formation of nonequilibrium phases in condensed matter requires a resolution of the long-range cooperativity on ultra-short timescales. Here, we study the spontaneous transformation of a charge-density wave in CeTe₃from a stripe order into a bi-directional state inaccessible thermodynamically but is induced by intense laser pulses. With ≈100 fs resolution coherent electron diffraction, we capture the entire course of this transformation and show self-organization that defines a nonthermal critical point, unveiling the nonequilibrium energy landscape. We discuss the generation of instabilities by a swift interaction quench that changes the system symmetry preference, and the phase ordering dynamics orchestrated over a nonadiabatic timescale to allow new order parameter fluctuations to gain long-range correlations. Remarkably, the subsequent thermalization locks the remnants of the transient order into longer-lived topological defects for more than 2 ns.