One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena such as high temperature superconductivity, solid-state physics, transition metal catalysis, and certain biochemical reactions. In turn, this increased understanding may help us to refine, and perhaps even one day design, new compounds of scientific and industrial importance. However, building a sufficiently large quantum computer will be a difficult scientific challenge. As a result, developments that enable these problems to be tackled with fewer quantum resources should be considered important. Driven by this potential utility, quantum computational chemistry is rapidly emerging as an interdisciplinary field requiring knowledge of both quantum computing and computational chemistry. This review provides a comprehensive introduction to both computational chemistry and quantum computing, bridging the current knowledge gap. Major developments in this area are reviewed, with a particular focus on near-term quantum computation. Illustrations of key methods are provided, explicitly demonstrating how to map chemical problems onto a quantum computer, and how to solve them. The review concludes with an outlook on this nascent field.

Quantum computational chemistry

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.

Quantum Chemistry in the Age of Quantum Computing.

We study information retrieval from evaporating black holes, assuming that the internal dynamics of a black hole is unitary and rapidly mixing, and assuming that the retriever has unlimited control over the emitted Hawking radiation. If the evaporation of the black hole has already proceeded past the ``half-way'' point, where half of the initial entropy has been radiated away, then additional quantum information deposited in the black hole is revealed in the Hawking radiation very rapidly. Information deposited prior to the half-way point remains concealed until the half-way point, and then emerges quickly. These conclusions hold because typical local quantum circuits are efficient encoders for quantum error-correcting codes that nearly achieve the capacity of the quantum erasure channel. Our estimate of a black hole's information retention time, based on speculative dynamical assumptions, is just barely compatible with the black hole complementarity hypothesis.

http://absimage.aps.org/image/MAR08/MWS_MAR08-2007-003180.pdf

Black holes as mirrors: quantum information in random subsystems

The simulation of fermionic systems is among the most anticipated applications of quantum computing. We performed several quantum simulations of chemistry with up to one dozen qubits, including mod...

Hartree-Fock on a superconducting qubit quantum computer

본 논문에서는 인공 신경망의 일종인 Extreme Learning Machine의 학습 알고리즘을 기반으로 하여 노이즈에 강한 특성을 보이는 퍼지 집합 이론을 이용한 새로운 패턴 분류기를 제안 한다. 기존 인공 신경망에 비해 학습속도가 매우 빠르며, 모델의 일반화 성능이 우수하다고 알려진 Extreme Learning Machine의 학습 알고리즘을 퍼지 패턴 분류기에 적용하여 퍼지 패턴 분류기의 학습 속도와 패턴 분류 일반화 성능을 개선 한다. 제안된 퍼지 패턴 분류기의 학습 속도와 일반화 성능을 평가하기 위하여, 다양한 머신 러닝 데이터 집합을 사용한다.

Extreme Learning Machine 기반 퍼지 패턴 분류기 설계

With quantum computers of significant size now on the horizon, we should understand how to best exploit their initially limited abilities. To this end, we aim to identify a practical problem that is beyond the reach of current classical computers, but that requires the fewest resources for a quantum computer. We consider quantum simulation of spin systems, which could be applied to understand condensed matter phenomena. We synthesize explicit circuits for three leading quantum simulation algorithms, using diverse techniques to tighten error bounds and optimize circuit implementations. Quantum signal processing appears to be preferred among algorithms with rigorous performance guarantees, whereas higher-order product formulas prevail if empirical error estimates suffice. Our circuits are orders of magnitude smaller than those for the simplest classically infeasible instances of factoring and quantum chemistry, bringing practical quantum computation closer to reality.

Toward the first quantum simulation with quantum speedup.

Product formulas offer a powerful, simple approach to quantum simulation. A new theory quantifying their errors puts these algorithms on a rigorous foundation, showcasing their superiority over other methods.

Theory of Trotter Error with Commutator Scaling

An n-qubit quantum circuit performs a unitary operation on an exponentially large, 2n-dimensional, Hilbert space, which is a major source of quantum speed-ups. We develop a new “Quantum singular value transformation” algorithm that can directly harness the advantages of exponential dimensionality by applying polynomial transformations to the singular values of a block of a unitary operator. The transformations are realized by quantum circuits with a very simple structure - typically using only a constant number of ancilla qubits - leading to optimal algorithms with appealing constant factors. We show that our framework allows describing many quantum algorithms on a high level, and enables remarkably concise proofs for many prominent quantum algorithms, ranging from optimal Hamiltonian simulation to various quantum machine learning applications. We also devise a new singular vector transformation algorithm, describe how to exponentially improve the complexity of implementing fractional queries to unitaries with a gapped spectrum, and show how to efficiently implement principal component regression. Finally, we also prove a quantum lower bound on spectral transformations.

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Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics

Quantum computing is powerful because unitary operators describing the time-evolution of a quantum system have exponential size in terms of the number of qubits present in the system. We develop a new "Singular value transformation" algorithm capable of harnessing this exponential advantage, that can apply polynomial transformations to the singular values of a block of a unitary, generalizing the optimal Hamiltonian simulation results of Low and Chuang. The proposed quantum circuits have a very simple structure, often give rise to optimal algorithms and have appealing constant factors, while usually only use a constant number of ancilla qubits. We show that singular value transformation leads to novel algorithms. We give an efficient solution to a certain "non-commutative" measurement problem and propose a new method for singular value estimation. We also show how to exponentially improve the complexity of implementing fractional queries to unitaries with a gapped spectrum. Finally, as a quantum machine learning application we show how to efficiently implement principal component regression. "Singular value transformation" is conceptually simple and efficient, and leads to a unified framework of quantum algorithms incorporating a variety of quantum speed-ups. We illustrate this by showing how it generalizes a number of prominent quantum algorithms, including: optimal Hamiltonian simulation, implementing the Moore-Penrose pseudoinverse with exponential precision, fixed-point amplitude amplification, robust oblivious amplitude amplification, fast QMA amplification, fast quantum OR lemma, certain quantum walk results and several quantum machine learning algorithms. In order to exploit the strengths of the presented method it is useful to know its limitations too, therefore we also prove a lower bound on the efficiency of singular value transformation, which often gives optimal bounds.

We develop and implement automated methods for optimizing quantum circuits of the size and type expected in quantum computations that outperform classical computers. We show how to handle continuous gate parameters and report a collection of fast algorithms capable of optimizing large-scale quantum circuits. For the suite of benchmarks considered, we obtain substantial reductions in gate counts. In particular, we provide better optimization in significantly less time than previous approaches, while making minimal structural changes so as to preserve the basic layout of the underlying quantum algorithms. Our results help bridge the gap between the computations that can be run on existing hardware and those that are expected to outperform classical computers.

/pdf/automated-optimization-of-large-quantum-circuits-with-2mjlttp64r.pdf

Yuan Su

Papers

Toward the first quantum simulation with quantum speedup.

Theory of Trotter Error with Commutator Scaling

Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics

Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics

Automated optimization of large quantum circuits with continuous parameters