Publications

Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods, quantum-electrodynamical density-functional theory (QEDFT), promises computationally efficient calculations for large correlated light-matter systems with the quality of the calculation depending on the underlying approximation for the exchange-correlation functional. So far no true density-functional approximation has been introduced limiting the efficient application of the theory. In this paper, we introduce the first gradient-based density functional for the QEDFT exchange-correlation energy derived from the adiabatic-connection fluctuation-dissipation theorem. We benchmark this simple-to-implement approximation on small systems in optical cavities and demonstrate its relatively low computational costs for fullerene molecules up to C

We use density functional theory (DFT) to explore the physical properties of an ErW point defect in monolayer WS2. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy (VW) and at the Er3+ ion site, even in the presence of a net negative charge in the supercell. The system features a set of intra-gap defect states, some of which are reminiscent of those present in isolated Er3+ ions. In both instances, the level of hybridization is low, i.e., orbitals show either strong Er or W character. Through the calculation of the absorption spectrum as a function of wavelength, we identify a broad set of transitions, including one possibly consistent with the Er3+ 4I15/2→4I13/2 observed in other hosts. Combined with the low native concentration of spin-active nuclei as well as the two-dimensional nature of the host, these properties reveal Er:WS2 as a potential platform for realizing spin qubits that can be subsequently integrated with other nanoscale optoelectronic devices.

The utility of near-term quantum computers and simulators is likely to rely upon software-hardware co-design, with error-aware algorithms and protocols optimized for the platforms they are run on. Here, we show how knowledge of noise in a system can be exploited to improve the design of gate-based quantum simulation algorithms. We concretely demonstrate this co-design in the context of a trapped ion quantum simulation of the dynamics of a Heisenberg spin model. Specifically, we derive a theoretical noise model describing unitary gate errors due to heating of the ions' collective motion, finding that the temporal correlations in the noise induce an optimal gate depth. We then illustrate how tailored feedforward control can be used to mitigate unitary gate errors and improve the simulation outcome. Our results provide a practical guide to the co-design of gate-based quantum simulation algorithms.

Computational simulations of nuclear magnetic resonance (NMR) experiments are essential for extracting information about molecular structure and dynamics, but are often intractable on classical computers for large molecules such as proteins and protocols such as zero-field NMR. We demonstrate the first quantum simulation of a NMR spectrum, computing the zero-field spectrum of the methyl group of acetonitrile on a trapped-ion quantum computer. We reduce the sampling cost of the quantum simulation by an order of magnitude using compressed sensing techniques. Our work opens a new practical application for quantum computation, and we show how the inherent decoherence of NMR systems may enable the simulation of classically hard molecules on near-term quantum hardware.

In this work I will discuss some numerical results on the stability of the many-body localized phase to thermal inclusions. The work simplifies a recent proposal by Morningstar et al. [arXiv:2107.05642] and studies small disordered spin chains which are perturbatively coupled to a Markovian bath. The critical disorder for avalanche stability of the canonical disordered Heisenberg chain is shown to exceed W>20. In stark contrast to the Anderson insulator, the avalanche threshold drifts considerably with system size, with no evidence of saturation in the studied regime. I will argue that the results are most easily explained by the absence of a many-body localized phase.

We analyze a crossover between ergodic and non-ergodic regimes in an interacting spin chain with a dilute density of impurities, defined as spins with a strong local potential. The dilute limit allows us to greatly suppress finite size effects and understand the mechanism of delocalization of these impurities in the thermodynamic limit. In particular, we show that at any finite impurity potential, impurities can always relax by exchanging energy with the rest of the chain. The relaxation rate only weakly depends on the impurity density and decays exponentially, up to logarithmic corrections, with the impurity potential. We show that the same mechanism, which leads to the finite decay rate, also destabilizes the finite-size local integrals of motion at any finite disorder strength. At finite impurity density the system will appear to be localized over a wide range of system sizes. However, this is a transient effect and in the thermodynamic limit the system will always eventually relax to equilibrium.

Uniaxial strain experiments have become a powerful tool to unveil the character of unconventional phases of electronic matter. Here we propose a combination of the superconducting fitness analysis and density functional theory (DFT) calculations in order to dissect the effects of strain in complex multi-orbital quantum materials from a microscopic perspective. We apply this framework to the superconducting state of Sr

The variational quantum Monte Carlo (VQMC) method received significant attention in the recent past because of its ability to overcome the curse of dimensionality inherent in many-body quantum systems. Close parallels exist between VQMC and the emerging hybrid quantum-classical computational paradigm of variational quantum algorithms. VQMC overcomes the curse of dimensionality by performing alternating steps of Monte Carlo sampling from a parametrized quantum state followed by gradient-based optimization. While VQMC has been applied to solve high-dimensional problems, it is known to be difficult to parallelize, primarily owing to the Markov Chain Monte Carlo (MCMC) sampling step. In this work, we explore the scalability of VQMC when autoregressive models, with exact sampling, are used in place of MCMC. This approach can exploit distributed-memory, shared-memory and/or GPU parallelism in the sampling task without any bottlenecks. In particular, we demonstrate the GPU-scalability of VQMC for solving up to ten-thousand dimensional combinatorial optimization problems.

We initiate the study of neural-network quantum state algorithms for analyzing continuous-variable lattice quantum systems in first quantization. A simple family of continuous-variable trial wavefunctons is introduced which naturally generalizes the restricted Boltzmann machine (RBM) wavefunction introduced for analyzing quantum spin systems. By virtue of its simplicity, the same variational Monte Carlo training algorithms that have been developed for ground state determination and time evolution of spin systems have natural analogues in the continuum. We offer a proof of principle demonstration in the context of ground state determination of a stoquastic quantum rotor Hamiltonian. Results are compared against those obtained from partial differential equation (PDE) based scalable eigensolvers. This study serves as a benchmark against which future investigation of continuous-variable neural quantum states can be compared, and points to the need to consider deep network architectures and more sophisticated training algorithms.

We study four-dimensional fractional quantum Hall states on CP2 geometry from microscopic approaches. While in 2d the standard Laughlin wave function, given by a power of Vandermonde determinant, admits a product representation in terms of the Jastrow factor, this is no longer true in higher dimensions. In 4d we can define two different types of Laughlin wavefunctions, the Determinant-Laughlin (Det-Laughlin) and Jastrow-Laughlin (Jas-Laughlin) states. We find that they are exactly annihilated by, respectively, two-particle and three-particle short ranged interacting Hamiltonians. We then mainly focus on the ground state, low energy excitations and the quasi-hole degeneracy of Det-Laughlin state. The quasi-hole degeneracy exhibits an anomalous counting, indicating the existence of multiple forms of quasi-hole wavefunctions. We argue that these are captured by the mathematical framework of the "commutative algebra of N-points in the plane". We also generalize the pseudopotential formalism to dimensions higher than two, by considering coherent state wavefunction of bound states. The microscopic wavefunctions and Hamiltonians studied in this work pave the way for systematic study of high dimensional topological phase of matter that is potentially realizable in cold atom and optical experiments.