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Proceedings of the National Academy of Sciences

Ensemble quantum computing by NMR spectroscopy

David G. Cory, Amr F. Fahmy, Timothy F. Havel

Published Mar 4, 1997• 964 citations
Publisher

Abstract

A quantum computer (QC) can operate in parallel on all its possible inputs at once, but the amount of information that can be extracted from the result is limited by the phenomenon of wave function collapse. We present a new computational model, which differs from a QC only in that the result of a measurement is the expectation value of the observable, rather than a random eigenvalue thereof. Such an expectation value QC can solve nondeterministic polynomial-time complete problems in polynomial time. This observation is significant precisely because the computational model can be realized, to a certain extent, by NMR spectroscopy on macroscopic ensembles of quantum spins, namely molecules in a test tube. This is made possible by identifying a manifold of statistical spin states, called pseudo-pure states, the mathematical description of which is isomorphic to that of an isolated spin system. The result is a novel NMR computer that can be programmed much like a QC, but in other respects more closely resembles a DNA computer. Most notably, when applied to intractable combinatorial problems, an NMR computer can use an amount of sample, rather than time, which grows exponentially with the size of the problem. Although NMR computers will be limited by current technology to exhaustive searches over only 15 to 20 bits, searches over as much as 50 bits are in principle possible, and more advanced algorithms could greatly extend the range of applicability of such machines.

DOI
10.1073/pnas.94.5.1634

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A quantum computer (QC) can operate in parallel on all its possible inputs at once, but the amount of information that can be extracted from the result is limited by the phenomenon of wave function collapse. We present a new computational model, which differs from a QC only in that the result of a measurement is the expectation value of the observable, rather than a random eigenvalue thereof. Such an expectation value QC can solve nondeterministic polynomial-time complete problems in polynomial time. This observation is significant precisely because the computational model can be realized, to a certain extent, by NMR spectroscopy on macroscopic ensembles of quantum spins, namely molecules in a test tube. This is made possible by identifying a manifold of statistical spin states, called pseudo-pure states, the mathematical description of which is isomorphic to that of an isolated spin system. The result is a novel NMR computer that can be programmed much like a QC, but in other respects more closely resembles a DNA computer. Most notably, when applied to intractable combinatorial problems, an NMR computer can use an amount of sample, rather than time, which grows exponentially with the size of the problem. Although NMR computers will be limited by current technology to exhaustive searches over only 15 to 20 bits, searches over as much as 50 bits are in principle possible, and more advanced algorithms could greatly extend the range of applicability of such machines.
The quantum search problem is an important problem due to the fact that a general NP problem can be solved efficiently by an unsorted quantum search algorithm. Here it has been shown that the quantum search problem could be solved in polynomial time on an NMR quantum computer. The NMR ensemble quantum computation is based on the quantum mechanical unitary dynamics that both a closed quantum system and its ensemble obey the same quantum mechanical unitary dynamics instead of on the pseudopure state or the effective pure state of the classical NMR quantum computation. Based on the new principle the conventional NMR multiple-quantum spectroscopy has been developed to solve experimentally the search problem. The solution information of the search problem is first loaded on the unitary evolution propagator which is constructed with the oracle unitary operation and oracle-independent unitary operations and is used to excite the multiple-quantum coherence in a spin ensemble. Then the multiple- quantum spectroscopy is used to extract experimentally the solution information. It has been discussed how to enhance the output NMR signal of the quantum search NMR multiple-quantum pulse sequence and some approaches to enhancing the NMR signal are also proposed. The present work could be helpful for conventional high field NMR machines to solve efficiently the quantum search problem.
Quantum computers are able to operate on coherent superpositions of states, and to isolate a single global property of the set of computed quantities via interference. In principle, this permits them to solve certain problems exponentially faster thana classical computer, but not one has yet succeeded in implementing a true quantum computer on more than two quantum bits. Recently, however, it has been found that an ensemble of independent and identical quantum computers can perform mots of the same feats than a single quantum computer could, while at the same time bringing massive classical parallelism to bear on its computations. Such an ensemble quantum computer can be realized, to a limited extent, by nuclear magnetic resonance (NMR) spectroscopy on ordinary liquids at room temperature and pressure. This simple implementation depends on special kinds of mixed states, called pseudo-pure states, whose preparation entails a loss of signal that is exponential in the number of spins. While this would appear to limit such an implementation to ca. 8-10 spins in the foreseeable future, NMR spectroscopy has now permitted the first experimental demonstrations of all the basic features of quantum computing. We claim, moreover, that the product operator formalism, on which the theory of NM R spectroscopy is based, provides an efficient framework within which to analyze algorithms and decoherence effects in quantum computing more generally. This is illustrated by presenting our recent experimentally implementation of a quantum error correcting code.
A quantum computer is a device that processes information in a quantum-mechanically coherent fashion. In principle, it can exploit coherent quantum interference and entanglement to perform computations, such as factoring large numbers or searching an unsorted database, more rapidly than classical computers. Noise, decoherence, and manufacturing problems make constructing large scale quantum computers difficult. Ion traps and optical cavities offer promising experimental approaches, but no quantum algorithm has yet been implemented with those systems. On the other hand, because of their natural isolation from the environment, nuclear spins are particularly good 'quantum bits', and their use for quantum computation is possible by applying nuclear magnetic resonance (NMR) techniques in an unconventional manner. Here, we report on the experimental implementation of a quantum algorithm using NMR to solve a purely mathematical problem in fewer steps than is possible classically. Our simple quantum computer can determine the type of an unknown function using fewer function 'calls' than is possible using a classical computer.
Standard CMOS circuits are expected to be no longer able to satisfy nowadays demand for higher performances and lower power consumption. This commits to look for new solutions. Quantum computation, whose fundamental quantity of information is the qubit, is a thoroughly new way of thinking to electronics. There are at least two main reasons for which quantum computing is expected to broaden computation horizons. First, specific algorithms can be engineered, manipulating the probability amplitudes of different states, to exploit the quantum superposition principle and achieve high parallelism. Second, it is expected to be spontaneously suitable to simulate complex quantum physical systems, as large molecules. Quantum computing requires the cooperation of several scientific fields. The leading idea has been to highlight the operations and algorithms a quantum computer must be able to perform and, then, to propose a hardware solution, providing the rigorous physical treatment mandatory for a deep understanding and for an appropriate modelling, something which is hard to find in nowadays literature. Thus, the first chapters address the quantum algorithms, focusing on Grover's search algorithm and deriving, from fundamentals, the corresponding circuit. The latter is then described in Quantum Assembly (QASM), which can be seen as the quantum equivalent of VHDL, and simulated on IBM Q Experience. The following chapters deal with a possible physical implementation of quantum processors: the encoding of qubits on nuclear spins in diamagnetic molecules. When a static magnetic field is applied to a spin-1/2 nucleus, two well-defined energy eigenstates arise, as a result of the Zeeman effect. Each of them can be associated with a qubit eigenstate. Thanks to nuclear magnetic resonance principles, the probability with which one of the two eigenstates is measured can be handled by the superposition of a radio frequency field at the resonance frequency of the nucleus. This can be interpreted as a rotation of the spin, and so of the qubit, about the RF field and enables the execution of single qubit quantum gates, since they are simple rotations of the state vector. The two-qubit CNOT gate is obtained through the interaction of spins via J-coupling. Considering that these gates constitute a universal set, every quantum algorithm can theoretically be run on an NMR processor. Different nuclei have different resonant frequencies, but the addressing of a specific spin can be achieved also in homonuclear molecules, since the resonant frequency depends also on the nuclear environment (nuclear shielding). While unwanted J-couplings can be removed thanks to refocusing, spin decoherence and relaxation phenomena force an upper limit to the allowed timescale. A main advantage of NMR is that this timescale is long, even at room temperature. Conversely, scalability is still an issue. A simple heteronuclear MATLAB model, based on the relations derived from first principles in the thesis, is proposed to prove the feasibility of NMR quantum processors. The input technological parameters, as chemical shielding and J-coupling, can be computed resorting on ORCA, or obtained from experimental data. The model, able to run a universal set of quantum gates and simple algorithms, can be useful to find an optimal operating point as a compromise between molecule physical properties and the quantities which can be controlled by nowadays NMR instrumentation.
While quantum computing offers the potential of using new quantum algorithms to tackle problems that are intractable for classical processors, its implementation requires the development of quantum devices, which are as yet unavailable. The most complex implementations of quantum algorithms to date have used techniques adapted from nuclear magnetic resonance (NMR) spectroscopy, but current liquid state NMR approaches cannot be extended to systems with many quantum bits, as it is not possible to prepare pure initial states by directly cooling the spin system into its ground state. Furthermore, it has been shown that current NMR experiments involve only separable states, and thus could in principle be described by local hidden variable models. Here we demonstrate how para-hydrogen can be used to prepare a two-spin system in an almost pure state and so overcome these two objections. To achieve polarisation comparable to our observed value of epsilon=0.916pm0.019\\epsilon = 0.916 \\pm 0.019epsilon=0.916pm0.019 by thermal means would require cooling to 6.4 mK in the 9.6 T field used, or a magnetic field of 0.45 MT at room temperature.
In ensemble (or bulk) quantum computation, all computations are performed on an ensemble of computers rather than on a single computer. Measurements of qubits in an individual computer cannot be performed; instead, only expectation values (over the complete ensemble of computers) can be measured. As a result of this limitation on the model of computation, many algorithms cannot be processed directly on such computers, and must be modified, as the common strategy of delaying the measurements usually does not resolve this ensemble-measurement problem. Here we present several new strategies for resolving this problem. Based on these strategies we provide new versions of some of the most important quantum algorithms, versions that are suitable for implementing on ensemble quantum computers, e.g., on liquid NMR quantum computers. These algorithms are Shor's factorization algorithm, Grover's search algorithm (with several marked items), and an algorithm for quantum fault-tolerant computation. The first two algorithms are simply modified using a randomizing and a sorting strategies. For the last algorithm, we develop a classical-quantum hybrid strategy for removing measurements. We use it to present a novel quantum fault-tolerant scheme. More explicitly, we present schemes for fault-tolerant measurement-free implementation of Toffoli and σ(z)(¼) as these operations cannot be implemented "bitwise", and their standard fault-tolerant implementations require measurement.