Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.
Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.
Modern computational techniques used to simulate quantum chemistry are on the boundary of tractability due to the exponential growth of the molecular wavefunction, requiring a careful balance between molecule size and simulation accuracy. In recent years, quantum computing has risen in popularity as a potential alternative to conventional (classical) techniques; however, most methods rely on access to "digital" quantum computers composed of qubits and quantum gates, which at present are severely limited by noise. We have developed a real-time, analog approach to simulate vibronic chemical dynamics with existing quantum technology. Our approach uses an intuitive mapping of molecular electronic and vibrational degrees of freedom onto quantum resonators and qudit (d-level system) states, with controllable couplings between degrees of freedom. The measurement output can be mapped onto different time-dependent observables, including the time-domain simulation of vibronic spectra. Our approach can also incorporate controlled sources of noise to simulate system-bath interactions and dissipative dynamics at a minimal cost. We present experimental results using a trapped-ion device, thus showing the potential for near-term simulation of chemical dynamics in complex environments beyond the abilities of classical computers.
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.
Accurate simulation of dynamic processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many logical qubits and gates, placing practical applications beyond existing technology. Here, we carry out the first quantum simulations of chemical dynamics by employing a more hardware-efficient encoding scheme that uses both qubits and bosonic degrees of freedom. Our trapped-ion device accurately simulates the dynamics of nonadiabatic chemical processes, which are among the most difficult problems in computational chemistry because they involve strong coupling between electronic and nuclear motions. We demonstrate the programmability and versatility of our approach by simulating the dynamics of three different molecules, as well as open-system dynamics in the condensed phase, all with the same quantum resources. Our approach requires orders of magnitude fewer resources than equivalent qubit-only quantum simulations, demonstrating the potential of using hybrid encoding schemes to accelerate quantum simulations of complex chemical processes, which could have applications in fields ranging from energy conversion and storage to biology and drug design.
Trapped atomic ions are among the most advanced platforms for quantum simulation, computation, and metrology, offering long coherence times and precise, individual control over both internal and motional degrees of freedom. In this review, we present a pedagogical introduction to trapped-ion systems, covering the physics of ion trapping, qubit encodings, and laser-ion interactions. We explain how spin-dependent forces generated by light fields enable both analog and digital quantum simulations of spin and spin-boson models, as well as high-fidelity quantum logic gates. We then highlight an emerging frontier in the simulation of chemical dynamics, summarizing recent experiments that demonstrate the capability of trapped ions to simulate vibronic models and excitation-transfer processes. Finally, we outline future directions in quantum simulation and discuss open challenges in scaling up trapped-ion architectures.
Trapped atomic ions are one of the leading platforms for quantum simulations. Recently, they have also established themselves as a testbed for classical statistical mechanics and mesoscopic systems. The challenges in this field are twofold at the moment. In the endeavor to simulate systems which are beyond the simulation capabilities of currently available conventional computers, trapped-ion experiments have constantly become more complex. The precise interrogation of the dynamics of the ever more complex experiments remains a challenge. It is therefore desirable to develop new schemes for the study of the dynamics of crystals of trapped ions which can be realized with state-of-the-art technology. On the other hand, there is a demand for simulation protocols that can be implemented in current experiments and, at the same time, are able to simulate physics which cannot be simulated efficiently on conventional computers. In this thesis we address both of these issues.
Ion traps are fantastic tools to explore the world of electrons, atomic and molecular ions, or charged clusters, in the classical as well as in the quantum regime. Extremely long storage times allow probing even of single particles with very high precision. The mass selectivity of the trapping devices is exploited in many experiments, in particular for mass metrology. An overwhelming part of the experiments and ideas rely on the very high level of parameter control which is offered by the ion trap. Manipulation of individual ions and engineering of well defined quantum states are the fundamental techniques to take the experiments beyond existing frontiers and to unprecedented precision. This special issue presents state-of-the-art theory and experiments in a variety of tutorials, reviews and research papers. More than half of these contributions form a follow-up to the first workshop on Modern Applications of Trapped Ions held in Les Houches, France, in May 2008. A great number of topics is covered in atomic and molecular physics, with ion traps as a common tool. The variety of approaches is meant to make this digest a helpful resource to the whole ion trapping community. Among the contributions, four major – while still overlapping – domains can be identified. Novel ion trap design is the motor of future developments and applications. Spectacular progress has been made in the domain of quantum information processing, such as the realization of planar traps, which opens the way to large-scale quantum computation. In this issue, this enthralling subject is introduced by a tutorial and two review articles, completed by contributions on different experimental realizations. Precision measurements belong to a more traditional domain which nevertheless evolves at the forefront of research: metrology of frequencies and fundamental constants, measurements of g-factors or high-precision mass measurements are the foundations of atomic and molecular physics. The creation and investigation of cold molecular ions and clusters are among the fastest growing topics, leading to ultracold chemistry at the single-particle scale. The next edition of this meeting series will take the name of European Conference on Trapped Ions (ECTI) and will be held in the UK in 2010. We are looking forward to this event, which will offer the possibility to continue the fruitful interaction between research groups that employ ion traps in widely different contexts, and to take the next snapshot of this dynamic research area.