We calculate the parameters of the recently derived many-channel Hubbard model that is predicted to describe ultracold nonreactive molecules in an optical lattice, going beyond the approximations used by Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al. [A. Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al., Phys. Rev. Lett. 116, 135301 (2016)]. Although those approximations are expected to capture the qualitative structure of the model parameters, finer details and quantitative values are less certain. To set expectations for experiments, whose results depend on the model parameters, we describe the approximations' regime of validity and the likelihood that experiments will be in this regime, discuss the impact that the failure of these approximations would have on the predicted model, and develop theories going beyond these approximations. Not only is it necessary to know the model parameters in order to describe experiments, but the connection that we elucidate between these parameters and the underlying assumptions that are used to derive them will allow molecule experiments to probe new physics. For example, transition state theory, which is used across chemistry and chemical physics, plays a key role in our determination of lattice parameters, thus connecting its physical assumptions to highly accurate experimental investigation.
We calculate the parameters of the recently derived many-channel Hubbard model that is predicted to describe ultracold nonreactive molecules in an optical lattice, going beyond the approximations used by Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al. [A. Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al., Phys. Rev. Lett. 116, 135301 (2016)]. Although those approximations are expected to capture the qualitative structure of the model parameters, finer details and quantitative values are less certain. To set expectations for experiments, whose results depend on the model parameters, we describe the approximations' regime of validity and the likelihood that experiments will be in this regime, discuss the impact that the failure of these approximations would have on the predicted model, and develop theories going beyond these approximations. Not only is it necessary to know the model parameters in order to describe experiments, but the connection that we elucidate between these parameters and the underlying assumptions that are used to derive them will allow molecule experiments to probe new physics. For example, transition state theory, which is used across chemistry and chemical physics, plays a key role in our determination of lattice parameters, thus connecting its physical assumptions to highly accurate experimental investigation.
Recent experimental advances in the cooling and manipulation of bialkali-metal dimer molecules have enabled the production of gases of ultracold molecules that are not chemically reactive. It has been presumed in the literature that in the absence of an electric field the low-energy scattering of such nonreactive molecules (NRMs) will be similar to atoms, in which a single s-wave scattering length governs the collisional physics. However, Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al. [Phys. Rev. Lett. 116, 135301 (2016)] argued that the short-range collisional physics of NRMs is much more complex than for atoms and that this leads to a many-body description in terms of a multichannel Hubbard model. In this work we show that this multichannel Hubbard model description of NRMs in an optical lattice is robust against the approximations employed by Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al. to estimate its parameters. We do so via an exact, albeit formal, derivation of a multichannel resonance model for two NRMs from an ab initio description of the molecules in terms of their constituent atoms. We discuss the regularization of this two-body multichannel resonance model in the presence of a harmonic trap and how its solutions form the basis for the many-body model of Do\ifmmode \mbox{\c{c}}\else \c{c}\fi{}aj et al.. We also generalize the derivation of the effective lattice model to include multiple internal states (e.g., rotational or hyperfine). We end with an outlook to future research.
We derive effective lattice models for ultracold bosonic or fermionic nonreactive molecules (NRMs) in an optical lattice, analogous to the Hubbard model that describes ultracold atoms in a lattice. In stark contrast to the Hubbard model, which is commonly assumed to accurately describe NRMs, we find that the single on-site interaction parameter U is replaced by a multichannel interaction, whose properties we elucidate. Because this arises from complex short-range collisional physics, it requires no dipolar interactions and thus occurs even in the absence of an electric field or for homonuclear molecules. We find a crossover between coherent few-channel models and fully incoherent single-channel models as the lattice depth is increased. We show that the effective model parameters can be determined in lattice modulation experiments, which, consequently, measure molecular collision dynamics with a vastly sharper energy resolution than experiments in a free-space ultracold gas.
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.
Ultracold atomic gases in optical lattices provide an unique framework to study quantum phenomena in strongly correlated systems. In addition to the precise control over all relevant parameters in the experiment, these experiments can be mapped to a fundamental model from solid-state physics. For the bosonic version of this model, the so-called Bose-Hubbard model, a phase transition from a superfluid to a Mott insulator was theoretically predicted and later experimentally observed in an ultracold gas of Rb-87 atoms in three-dimensional as well as in one-dimensional optical lattices. Apart from homogeneous optical lattices one can introduce more complex lattice topologies such as two-color superlattices which give rise to a rich phase diagram including more exotic phases like the Bose-glass. We employ various powerful many-body techniques like exact diagonalization in complete and truncated Hilbert spaces and the Density-Matrix Renormalization Group (DMRG) algorithm to study the phase diagrams of the one-dimensional Bose-Hubbard and the one-dimensional Bose-Fermi-Hubbard Hamiltonian. Most theoretical studies of these systems discuss the phase diagrams with respect to the generic parameters of the Hubbard model. These Hubbard parameters, however, depend non-trivially on the control parameters used in experiments. The focus of this work is on the ab-initio calculation of the phase diagram of ultracold Rb-87 in one-dimensional optical superlattices starting directly from the experimental setup. To this end, we first employ band-structure calculations to extract the Hubbard parameters from the experimental parameters. Then, we use state-of-the-art DMRG techniques to solve the many-body problem for realistic particle numbers and lattice sizes that occur in experiments. Our results show that by using the intensities of the two laser fields forming the two-color superlattice as control parameters while keeping all other experimental parameters fixed, it is possible to access all relevant quantum phases of the system. Furthermore, we found out that the critical values of the laser intensities for the different phase transitions depend strongly on a third parameter that has to be included for a realistic description of the experiment. This third parameter is the strength of a harmonic trapping potential which accounts for the Gaussian shape of the laser fields and an additional magnetic potential used to confine the atoms in the center of the trap.
We present a theory for ultracold atomic gases in an optical lattice near a Feshbach resonance. In the single-band approximation the theory describes atoms and molecules that can both tunnel through the lattice. Moreover, an avoided crossing between the two-atom and the molecular states occurs at every site. We determine the microscopic parameters of the generalized Hubbard model that describes this physics, using the experimentally known parameters of the Feshbach resonance in the absence of the optical lattice. As an application we also calculate the zero-temperature phase diagram of an atomic Bose gas in an optical lattice.
This thesis describes experiments focused on investigating out-of-equilibrium phenomena in the Bose-Hubbard Model and exploring novel cooling techniques for ultracold gases in optical lattices. In the first experiment, we study quenches across the Mott-insulator-to-superfluid quantum phase transition in the 3D Bose-Hubbard Model. The quench is accomplished by continuously tuning the ratio of the Hubbard energies. We observe that the degree of excitation is proportional to the fraction of atoms that cross the phase boundary, and that the amount of excitations and energy produced during the quench have a power-law dependence on the quench rate. These phenomena suggest an excitation process analogous to the mechanism for defect generation in non-equilibrium classical phase transitions. This experiment constitutes the first observation of the Kibble-Zurek mechanism in a quantum quench. We have reported our findings in Ref. [1]. In a second experiment, published in Ref. [2], we investigate dissipation as a method for cooling a strongly interacting gas. We introduce dissipation via a bosonic reservoir to a strongly interacting bosonic gas in the Mott-insulator regime of a 3D spin-dependent optical lattice. The lattice atoms are excited to a higher energy band using laser-induced Bragg transitions. A weakly interacting superfluid comprised of atoms in a state that does not experience the lattice potential acts as a dissipative bath that interacts with the lattice atoms through collisions. We measure the resulting bath-induced decay using the atomic quasimomentum distribution, and we compare the decay rate with predictions from a weakly interacting model with no free parameters. A competing intrinsic decay mechanism arising from collisions between lattice atoms is also investigated. The presence of intrinsic decay can not be accommodated within a non-interacting framework and signals that strong interactions may play a central role in the lattice-atom dynamics. The intrinsic decay process we observe may negatively impact the success of cooling via dissipation because a fraction of intrinsic decay events can deposit a large amount of energy into the lattice gas. In a third experiment, we develop and carry out the first demonstration of cooling an atomic quasimomentum distribution. Our scheme, applied in a proof-of-principle experiment to 3D Bose-Hubbard gas in the superfluid regime, involves quasimomentum-selective Raman transitions. This experiment is motivated by the search of new cooling techniques for lattice-trapped gases. Efficient cooling exceeding heating rates is achieved by iteratively removing high quasimomentum atoms from the lattice. Quasimomentum equilibration, which is necessary for cooling, is investigated by directly measuring rethermalization rates after bringing the quasimomentum distribution of the gas out of equilibrium. The measured relaxation rate is consistent at high lattice depths with a short-range, two-particle scattering model without free parameters, despite an apparent violation of the Mott-Ioffe-Regel bound. Our results may have implications for models of unusual transport phenomena in materials with strong interactions, such as heavy fermion materials and transition metal oxides. The cooling method we have developed is applicable to any species, including fermionic atoms. Our results are available in Ref. [3]