Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work [J. Arg\"uello-Luengo et al., Nature (London) 574, 215 (2019)], ultracold fermionic atoms have been proposed for this purpose by showing us how to simulate in an analog way the quantum chemistry Hamiltonian projected in a lattice basis set. Here, we continue exploring this path and go beyond these results in several ways. First, we numerically benchmark the working conditions of the analog simulator and find less demanding experimental setups where chemistry-like behavior in three dimensions can still be observed. We also provide a deeper understanding of the errors of the simulation appearing due to discretization and finite-size effects and provide a way to mitigate them. Finally, we benchmark the simulator characterizing the behavior of two-electron atoms (He) and molecules (${\mathrm{HeH}}^{+}$) beyond the example considered in the original work.
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work [J. Arg"uello-Luengo et al., Nature (London) 574, 215 (2019)], ultracold fermionic atoms have been proposed for this purpose by showing us how to simulate in an analog way the quantum chemistry Hamiltonian projected in a lattice basis set. Here, we continue exploring this path and go beyond these results in several ways. First, we numerically benchmark the working conditions of the analog simulator and find less demanding experimental setups where chemistry-like behavior in three dimensions can still be observed. We also provide a deeper understanding of the errors of the simulation appearing due to discretization and finite-size effects and provide a way to mitigate them. Finally, we benchmark the simulator characterizing the behavior of two-electron atoms (He) and molecules (HeH+) beyond the example considered in the original work.
Many outstanding problems in quantum physics, such as high-Tc superconductivity or quark confinement, are still - after decades of research - awaiting commonly accepted explanations. One reason is that such systems are often difficult to control, show an intermingling of several effects, or are not easily accessible to measurement. To arrive at a deeper understanding of the physics at work, researchers typically derive simplified models designed to capture the most striking phenomena of the system under consideration. However, due to the exponential complexity of Hilbert space, even some of the simplest of such models pose formidable challenges to analytical and numerical calculations. In 1982, Feynman proposed to solve such quantum models with experimental simulation on a physically distinct, specifically engineered quantum system [Int. J. Theor.Phys. 21, 467]. Designed to be governed by the same underlying equations as the original model, it is hoped that direct measurements on these so called quantum simulators (QSs) will allow to gather deep insights into outstanding problems of physics and beyond. In this thesis, we identify four requirements that a useful QS has to fulfill, relevance, control, reliability, and efficiency. Focusing on these, we review the state of the art of two popular approaches, digital QSs (i.e., special purpose quantum computers) and analog QSs (devices with always-on interactions). Further, focusing on possibilities to increase control over QSs, we discuss a scheme to engineer quantum correlations between mesoscopic numbers of spinful particles in optical lattices. This technique, based on quantum polarization spectroscopy, may be useful for state preparation and quantum information protocols. Additionally, employing several analytical and numerical methods for the calculation of many-body ground states, we demonstrate the variety of condensed-matter problems that can be attacked with QSs consisting of ultracold ions or neutral atoms in optical lattices. The chosen examples, some of which have already been realized in experiment, include such diverse settings as frustrated antiferromagnetism, quantum phase transitions in exotic lattice geometries, topological insulators, non-Abelian gauge-fields, orbital order of ultracold Fermions, and systems with long-range interactions. The experimental realization of all of these models requires techniques which go beyond standard optical lattices, e.g., time-periodic driving of lattices with exotic geometry, loading ultracold atoms into higher bands, or immersing trapped ions into an optical lattice. The chosen models, motivated by important open questions of quantum physics, pose difficult problems for classical computers, but they may be amenable in the near future to quantum simulation with ultracold atoms or ions. While the experimental control over relevant models has increased dramatically in the last years, the reliability and efficiency of QSs has received considerably less attention. As a second important part of this thesis, we emphasize the need to consider these aspects under realistic experimental conditions. We discuss specific situations where terms that have typically been neglected in the description of the QS introduce systematic errors and even lead to novel physics. Further, we characterize in a generic example the influence of quenched disorder on an analog QS. Its performance for simulating universal behavior near a quantum phase transition seems satisfactory for low disorder. Moreover, our results suggest a connection between the reliability and efficiency of a QS: it works less reliable exactly in those interesting regimes where classical calculations are less efficient. If QSs fulfill all of our four requirements, they may revolutionize our approach to quantum-mechanical problems, allowing to solve the behavior of complex Hamiltonians, and to design nano-scale materials and chemical compounds from the ground up.
Most experiments with ultracold atoms in optical lattices have contact interactions and therefore operate at high densities of around one atom per site to observe the effect of strong interactions.Strong ranged interactions can be generated via Rydberg dressing, which opens up the path to exploring the physics of few interacting particles.Rather than the unit cells of a crystal, the sites of the optical lattice can now be interpreted as discretized space.This allows the study of completely new types of problems in a familiar architecture.We investigate the possibility of realizing problems akin to those found in quantum chemistry, although with a different scaling law in the interactions.Through numerical simulation, we show that simple pseudoatoms and pseudomolecules could be prepared with high fidelity in state-of-the-art experiments.
A quantum simulator is a well-controlled quantum system which can be used to simulate another quantum system. Quantum degenerate gases confined by optical standing waves(optical lattices) have been considered to simulate condensed matter systems. We focus on two issues in this problem. The first one is the realization of interesting quantum phases by engineering Hamiltonians with the cold atoms toolbox. Secondly, the systems we studied are often intractable to analytical methods, which makes it a crucial issue to solve them with numerical methods. For the first issue we find several interesting phases can be studied with cold atoms in optical lattices. We show that a p-wave superfluid is stablized through a dissipation blockade mechanism. This mechanism also induces a new insulator formed by p-wave Feshbach molecules. We find that the anisotropic nature of interaction between polar molecules or dipolar atoms can be used to realize two charge density waves with different patterns and a supersolid phase which has not been found conclusively in the condensed matter system. Finally, we propose to realize a long sought spin liquid phase with hard-core bosons subject to a spin-dependent lattice and Raman induced hoppings. For the second issue we choose to numerically study these systems with the so-called tensor network algorithm which is a variational method based on the matrix(tensor) product states product states which are designed to approximate generic wave functions from their entanglement properties. In general the tensor network algorithm has advantages that it is applicable beyond one dimension, and can be used to study physical properties in the thermodynamic limit directly. We apply this method to map out the phase diagrams of the above systems. Furthermore, we show that it is capable of capturing the phase diagram of a frustrated magnetism model, the Heisenberg model on a checkerboard lattice. The great controllability and isolation from the environment of a cold atom system offer a playground to study interesting physics in strongly correlated systems. Several proposed control schemes in this thesis have been demonstrated in experiments. By providing detailed evidence from numerical simulations, this work addresses practical routes to novel quantum phases.
For roughly a century, spectroscopy has been our window into the molecular domain. It has served as a benchmark for the development of new theoretical methods in quantum chemistry, which in turn have aided the assignment and characterization of molecular spectra. The advent of quantum computing is no exception. Quantum computers have the potential to greatly increase the scale and accuracy of simulated molecular systems. However, current "digital" quantum computers will remain limited in size and number of operations in the near future due to environmental noise. Conversely, analog quantum computers may be used to simulate realistic molecular systems with current technology. They consist of controllable quantum devices with a system-specific mapping onto a quantum system of interest, such as a molecule. I will present our recent work on the development of an analog quantum toolkit for the simulation of vibronic coupling Hamiltonians, including the prediction of vibronic spectra. I will show the theoretical capabilities and limits of our approach, and show proof-of-principle experimental results from collaborators. Finally, I will discuss what is next in the exciting world of analog quantum simulation.
"The many weird properties of quantum mechanics at the very small scale have led to surprising and useful discoveries that manifest at the macroscopic level, like the quantum Hall effect and high temperature superconductivity. Yet trying to understand the origin of correlated behavior from interacting quantum systems via classical simulation requires an infeasible level of computing power. Instead, we can use an easily tunable, clean quantum system as a quantum simulation of a more unwieldy system, building the same model to study the same physics, but in a more controlled environment. Our field of cold neutral atoms in optical lattices has seen success over many years as a platform for quantum simulation of various lattice models from condensed matter physics. The recent (2015) implementation of lattices not in position, but in a synthetic dimension by coupling individual quantum states with lasers has led to a more bottom-up approach to engineering lattice models. In this thesis, we present our ""momentum-space lattice"" technique in which we use individual laser frequencies to couple the momentum states of a rubidium-87 Bose-Einstein condensate, in order to create lattices with site-by-site and link-by-link precision. This technique is simple to implement experimentally, requiring just two additional common optical components (acousto-optic modulators) compared to a real-space lattice, yet is incredibly versatile. Using momentum-space lattices, we have studied the physics of artificial magnetic fields, disorder and pseudodisorder-induced localization, and atomic interactions across eight works described in this thesis. More interesting are the not-so-well-known effects that arise in the interplay among these three components of topology, disorder, and interactions, and we have made headway towards studying physics in this regime. To be more specific, in our studies we have generated an artificial magnetic field for neutral atoms, and directly observed the resulting chiral currents in both a square ladder and zigzag lattice geometry. We have further monitored the quantum walk behavior of atoms under disordered and pseudodisordered lattices, observing a transition to localization under a quasiperiodic potential. We have been able to introduce a tunable energy dependence to this localization transition (single-particle mobility edge) in two ways: with the addition of more tunneling pathways, and by modifying the form of the potential. Finally, we have studied the effects of nonlinear inter-atomic interactions in the momentum-space lattice, observing self-trapping in a double well system as well as on a full lattice, showing a skewed current-phase relationship in an analog to Josephson junction arrays, and investigating an interaction-induced shift in localization behavior under pseudodisorder. In constructing the momentum-space lattice apparatus, Eric, Bryce, and I have created a promising new platform for Hamiltonian engineering. The studies described here not only show off the capabilities of the technique, but also realize new models, reveal new physics, and provide a new perspective complementary to both real-space lattice techniques and real materials. We have observed topological edge states more directly than previous works and engineered precise lattice parameter variations unavailable to other techniques, and yet the best is still to come. With our ongoing experimental upgrades comes access to the regime of strong inter-particle interactions, which promises more challenging yet more rewarding experiments."