The goal of this Phase I CCI is to advance the understanding of chemical processes using theoretical concepts and frameworks from quantum information. The goal will be enabled by creating a set of tools for mapping quantum chemistry calculations onto quantum algorithms and calculations suitable for current and near-term quantum information processors, but extendable to future devices. Specifically, the CCI will undertake research on new methods to suppress errors due to faulty controls and noisy environments to overcome challenges of experimental quantum simulation; and to create a toolbox of decoupling pulses and optimized error correction for integration with quantum algorithms for chemical systems. These quantum information techniques will be used to gain novel viewpoints on diverse chemical processes from photosynthesis to bond breaking. The Center will bring together experts in theoretical chemistry and quantum information processing to work in close collaboration to develop quantum algorithms and research structure that can respond to experimental realization of quantum computers and the quantum information revolution. Even if quantum computers are never built, successful outcomes of this CCI will advance the understanding of the use of classical computers for quantum chemistry, and will help in understanding chemical phenomena in the light of quantum information theory.
The Center for Quantum Information and Computation for Chemistry will also have broad impact on the scientific community and the general public through its dissemination and outreach activities. Software tools will be made available to the scientific community. The outreach plan includes public lectures and new courses, synergistic to the Center's activities, for K-12 education and distance learning. Special efforts will be undertaken by the Center's senior investigators to attract under-represented groups to the center's opportunities.
The Centers for Chemical Innovation (CCI) Program supports research centers that can address major, long-term fundamental chemical research challenges that have a high probability of both producing transformative research and leading to innovation. These Centers will attract broad scientific and public interest by sharing the results of their innovative approach to this challenging question.
The Center of Quantum Information for Quantum Chemistry brought together leaders in the frontier area of chemical research: experts in theoretical chemistry and experts in quantum information processing to work in close collaboration to develop quantum algorithms and research structure that can respond to experimental realization of quantum computers and the quantum information revolution in a manner that would be beyond the scope of individual investigators In the early twentieth century, the new field of quantum chemistry was formed by the interaction of chemists, physicists, applied mathematicians and computer scientists. This project aims to catalyze the creation of a new field from the intersection of modern theoretical physical chemistry with the twenty-first century ideas stemming from the fields of physics and computer science, which are rooted in quantum information theory. We pursued immediate applications of the ideas in this field to a) understand the role of quantum information in molecular systems; b) construct quantum algorithms and quantum information processors for chemistry; c) re-envision quantum spectroscopy and control; and d) impact other fields such as chemical engineering and scientific computing. In Phase I, we have made important steps towards reaching the aspirations of the QIQC center, These step have been accomplished by a commitment to research excellence and a desire to spread quantum information to the broader chemistry community. Summary of Major Research Activities/Accomplishments QIQC Center research has been very active in Phase I. The group has already published 42 papers in top rated, peer-reviewed journals. In addition to these paper advancing the field of quantum chemistry and quantum information, we have also produced a number of review articles that broaden the accessibility of this new area. Center Director Sabre Kais has also edited a special issue of Advanced Chemical Physics for Quantum Information in Quantum Chemistry. The motivation for the special issue may be summarized by two questions. First, what can chemistry contribute to quantum information? Second, what can quantum information contribute to the study of chemical systems? Of the 17 total chapters, six were contributed by members of the QIQC. This research advances were made possible by the Centers support for undergraduate students, graduate students, and postdocs. As a center we are particularly proud of the contribution of undergraduates to the research program and they have co-authored papers. These results stems directly from the undergraduate research program piloted with students from Haverford. Our main findings are in three areas, representing the three goals of the Phase I center. The first area is quantum information for chemical systems in which we seek to use insights and techniques arising from our expertise in both chemistry and quantum information to advance the field of chemistry. The second area is quantum algorithms for quantum chemistry, in which we seek new techniques by which future quantum computers can be used to address problems in chemistry that are too difficult for any conceivable classical computer to solve. In this area we also seek to implement early examples of these algorithms on experimental quantum computers that exist now. The third area is quantum control for quantum simulation in which we address issues of protection of quantum algorithms for chemistry from the effects of errors. Our progress in these three areas can be summarized as follows: In the area of quantum information for chemical systems we have focused on energy transport in light harvesting complexes from the point of view of open quantum systems, entanglement and quantum process tomography. We have developed new simulation techniques, have developed new techniques for computing entanglement and applied them to the FMO system, and we have developed new experimental protocols based on reinterpreting nonlinear optical spectroscopy in terms of a standard technique in quantum information science: Quantum Process Tomography. We have also exploited the emergence of large commercial adiabatic quantum optimization devices to address lattice-model protein folding problems. Over the period of the Phase I grant this hardware has progressed sufficiently that this effort, which began in the area of quantum algorithms for quantum chemistry, may now be considered as an application of quantum information technology for chemical systems, as we explain in detail below. In the area of quantum algorithms for quantum chemistry we have made significant progress on elucidating, optimizing and implementing ground state algorithms, in particular electronic structure problems on quantum computers. We have also developed methods based on quantum algorithms for solving linear equations, specifically Poisson’s equation. Relative to the state of quantum algorithms for quantum chemistry at the start of the CCI, we have found orders of magnitude improvement in the length of the algorithm (circuit depth) by finding more efficient ways to emulate the wavefunction evolution on a quantum computer. In the area of quantum control for quantum simulation we have extensively developed and investigated dynamical decoupling methods. We have also collaborated to see these methods implemented experimentally in diamond at room temperature, and to protect a quantum memory in NMR. We have investigated use of the quantum Zeno effect for control, developed a general framework for compensated pulse sequences, and worked on more easily simulated models of quantum errors. These improvements can be extended to a number of physical implementations of quantum computers from NMR to ion traps.
