Efficient error estimates for the Trotter product formula are central in quantum computing, mathematical physics, and numerical simulations. However, the Trotter error's dependency on the input state and its application to unbounded operators remains unclear. Here, we present a general theory for error estimation, including higher-order product formulas, with explicit input state dependency. Our approach overcomes two limitations of the existing operator-norm estimates in the literature. First, previous bounds are too pessimistic as they quantify the worst-case scenario. Second, previous bounds become trivial for unbounded operators and cannot be applied to a wide class of Trotter scenarios, including atomic and molecular Hamiltonians. Our method enables analytical treatment of Trotter errors in chemistry simulations, illustrated through a case study on the hydrogen atom. Our findings reveal: (i) for states with fat-tailed energy distribution, such as low-angular-momentum states of the hydrogen atom, the Trotter error scales worse than expected (sublinearly) in the number of Trotter steps; (ii) certain states do not admit an advantage in the scaling from higher-order Trotterization, and thus, the higher-order Trotter hierarchy breaks down for these states, including the hydrogen atom's ground state; (iii) the scaling of higher-order Trotter bounds might depend on the order of the Hamiltonians in the Trotter product for states with fat-tailed energy distribution. Physically, the enlarged Trotter error is caused by the atom's ionization due to the Trotter dynamics. Mathematically, we find that certain domain conditions are not satisfied by some states so higher moments of the potential and kinetic energies diverge. Our analytical error analysis agrees with numerical simulations, indicating that we can estimate the state-dependent Trotter error scaling genuinely.
Although the simulation of quantum chemistry is one of the most anticipated applications of quantum computing, the scaling of known upper bounds on the complexity of these algorithms is daunting. Prior work has bounded errors due to Trotterization in terms of the norm of the error operator and analyzed scaling with respect to the number of spin-orbitals. However, we find that these error bounds can be loose by up to sixteen orders of magnitude for some molecules. Furthermore, numerical results for small systems fail to reveal any clear correlation between ground state error and number of spin-…
We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant. Our modification does not require additional ancilla qubits. Then, we demonstrate how many operations can be parallelized, leading to a further linear decrease in the parallel depth of the circuit, at the cost of a small constant factor increase in number of qubits required. Thirdly, we modify th…
The simulation of molecules is a widely anticipated application of quantum computers. However, recent studies \cite{WBCH13a,HWBT14a} have cast a shadow on this hope by revealing that the complexity in gate count of such simulations increases with the number of spin orbitals $N$ as $N^8$, which becomes prohibitive even for molecules of modest size $N\sim 100$. This study was partly based on a scaling analysis of the Trotter step required for an ensemble of random artificial molecules. Here, we revisit this analysis and find instead that the scaling is closer to $N^6$ in worst case for real mode…
We propose an efficient ${\cal O}(N^2)$-parameter ansatz that consists of a sequence of exponential operators, each of which is a unitary variant of Neuscamman's cluster Jastrow operator. The ansatz can also be derived as a decomposition of T$_2$ amplitudes of the unitary coupled cluster with generalized singles and doubles, which gives a near full-CI energy, and reproduces it by extending the exponential operator sequence. Because the cluster Jastrow operators are expressed by a product of number operators and the derived Pauli operator products, namely the Jordan-Wigner strings, are all comm…
Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science, and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good digital quantum simulators is the fidelity of the engineered dynamics given a finite set of elementary operations. Here we present a framework for optimizing the order of operations based on a geometric picture, thus abstracting from the operation details and achieving computational efficiency. Based on this geometric framework, we provide two alternative s…
Trotter-Suzuki decompositions are frequently used in the quantum simulation of quantum chemistry. They transform the evolution operator into a form implementable on a quantum device, while incurring an error---the Trotter error. The Trotter error can be made arbitrarily small by increasing the Trotter number. However, this increases the length of the quantum circuits required, which may be impractical. It is therefore desirable to find methods of reducing the Trotter error through alternate means. The Trotter error is dependent on the order in which individual term unitaries are applied. Due t…
We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we optimally digitize fermionic models of molecular structure with single-qubit and two-qubit gates, by means of Trotter-Suzuki decomposition and Jordan-Wigner transformation. Furthermore, we address the modelling of system-environment interactions of biomolecules involving bosonic degrees of freedom with a digital-analog approach. Finally, we consider gate-truncated …
The variational quantum eigensolver (VQE) has emerged as one of the most promising near-term quantum algorithms that can be used to simulate many-body systems such as molecular electronic structures. Serving as an attractive ansatz in the VQE algorithm, unitary coupled cluster (UCC) theory has seen a renewed interest in recent literature. However, unlike the original classical UCC theory, implementation on a quantum computer requires a finite-order Suzuki-Trotter decomposition to separate the exponentials of the large sum of Pauli operators. While previous literature has recognized the non-uni…
Quantum computers have the potential to be a profoundly transformative technology, particularly in the context of quantum chemistry. However, running a chemistry application that is demonstrably useful currently requires a prohibitive number of logical operations. For example, the canonical estimate of the number of operations required to simulate the molecule FeMoco, the key component in biological nitrogen fixation, requires around $10^{15}$ logical gates. A quantum computer that is capable of applying logical operations at 1 Mhz rates would require more than 30 years to complete such a calc…
As physical implementations of quantum architectures emerge, it is increasingly important to consider the cost of algorithms for practical connectivities between qubits. We show that by using an arrangement of gates that we term the fermionic swap network, we can simulate a Trotter step of the electronic structure Hamiltonian in exactly $N$ depth and with $N^2/2$ two-qubit entangling gates, and prepare arbitrary Slater determinants in at most $N/2$ depth, all assuming only a minimal, linearly connected architecture. We conjecture that no explicit Trotter step of the electronic structure Hamilt…
Quantum algorithms for quantum chemistry map the dynamics of electrons in a molecule to the dynamics of a coupled spin system. To reach chemical accuracy for interesting molecules, a large number of quantum gates must be applied which implies the need for quantum error correction and fault-tolerant quantum computation. Arbitrary fault-tolerant operations can be constructed from a small, universal set of fault-tolerant operations by gate compilation. Quantum chemistry algorithms are compiled by decomposing the dynamics of the coupled spin-system using a Trotter formula, synthesizing the decompo…
The dynamics of a quantum system can be simulated using a quantum computer by breaking down the unitary into a quantum circuit of one and two qubit gates. The most established methods are the Trotter-Suzuki decompositions, for which rigorous bounds on the circuit size depend on the number of terms $L$ in the system Hamiltonian and the size of the largest term in the Hamiltonian $Λ$. Consequently, Trotter-Suzuki is only practical for sparse Hamiltonians. Trotter-Suzuki is a deterministic compiler but it was recently shown that randomised compiling offers lower overheads. Here we present and ana…
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the $\mathcal{O}(N^4)$ gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes simulation based on such primitives challenging. We substantially reduce the gate complexity of such primitives through a two-step low-rank factorization of the Hamiltonian and cluster operator, accompanied by truncation of small terms. Using truncations that incur errors below chemical accuracy, we are able to perform Trotter steps of the arbitrary basis e…
High-Resolution Dynamical Eigenspectroscopy via Variational Trotter Compression on a Superconducting Qubit Processor
Zhejiang Province Key Laboratory of Quantum Technology and Device, School of Physics, Zhejiang University（浙江大学物理学院）；Tencent Quantum Laboratory, Tencent（腾讯量子实验室）
Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number information in the implementation of Trotter-based approaches and overestimated the quantum-computer runtime as a result. They also depended on numerical procedures that are computationally too expensive to scale up to large systems of practical interest. Here we propose techniques that solve both problems by using various factorized decompositions of the electronic s…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision, an exponential improvement over all prior methods. The two algorithms developed in this work rely on a second quantized encoding of the wavefunction in which the state of an $N$ spin-orbital system is encoded in ${\cal …
Simulation of quantum chemistry is expected to be a principal application of quantum computing. In quantum simulation, a complicated Hamiltonian describing the dynamics of a quantum system is decomposed into its constituent terms, where the effect of each term during time-evolution is individually computed. For many physical systems, the Hamiltonian has a large number of terms, constraining the scalability of established simulation methods. To address this limitation we introduce a new scheme that approximates the actual Hamiltonian with a sparser Hamiltonian containing fewer terms. By stochas…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of molecular systems. Here, we extend near-term quantum simulations of chemistry to time-dependent processes by simulating energy transfer in organic semiconducting molecules. We developed a multi-scale modeling workflow that combines conventional molecular dynamics and quantum chemistry simulations with hybrid variational quantum algorithm to compute the exciton dy…
Simulation of quantum systems is expected to be one of the most important applications of quantum computing, with much of the theoretical work so far having focused on fermionic and spin-$\frac{1}{2}$ systems. Here, we instead consider encodings of $d$-level (i.e. qudit) quantum operators into multi-qubit operators, studying resource requirements for approximating operator exponentials by Trotterization. We primarily focus on spin-$s$ and truncated bosonic operators in second quantization, observing desirable properties for approaches based on the Gray code, which to our knowledge has not been…
Nonorthogonal variational quantum simulation for quantum chemistry
Hefei National Research Center for Physical Sciences at the Microscale and School of Physical Sciences, University of Science and Technology of China（合肥微尺度物质科学国家研究中心和中国科学技术大学物理学院）；Shanghai Research Center for Quantum Science and CAS Center for Excellence in Quantum Information and Quantum Physics, University of Science and Technology of China（上海量子科学研究中心和中国科学院量子信息重点实验室（中国科学技术大学））；Hefei National Laboratory, University of Science and Technology of China（合肥国家实验室（中国科学技术大学））；Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University（教育部理论化学与计算化学重点实验室和北京师范大学化学学院）；Center on Frontiers of Computing Studies, School of Computer Science, Peking University（前沿计算研究中心和北京大学生命科学学院）
Hybrid Method of Efficient Simulation of Physics Applications for a Quantum Computer
European Organization for Nuclear Research (CERN)（欧洲核子研究组织（CERN））；Technical University of Munich（慕尼黑工业大学）；Intel Labs, Intel Corporation（英特尔实验室，英特尔公司）；The American University in Cairo（开罗美国大学）
One of the key applications for quantum computers will be the simulation of other quantum systems that arise in chemistry, materials science, etc, in order to accelerate the process of discovery. It is important to ask: Can this be achieved using near future quantum processors, of modest size and under imperfect control, or must it await the more distant era of large-scale fault-tolerant quantum computing? Here we propose a variational method involving closely integrated classical and quantum coprocessors. We presume that all operations in the quantum coprocessor are prone to error. The impact…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework into the particle-hole (p/h) picture, which offers a better starting point for the expansion of the trial wavefunction. The state of the molecular system at study is parametrized in a way to efficiently explore the sector of the molecular Fock space that contains the desired solution. To this end, we explore several trial wavefunctions to identify the most …
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. This perspective illustrates the near-future applicability of quantum computation to pharmaceutical problems. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms, and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regi…
Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [S. B. Bravyi, A.Yu. Kitaev, Annals of Physics 298, 210-226 (2002)], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We ap…
When atoms come together and bond, we call these new states molecules, and their properties determine many aspects of our daily life. Strangely enough, it is conceivable for light and molecules to bond, creating new hybrid light-matter states with far-reaching consequences for these strongly coupled materials. Even stranger, there is no `real' light needed to obtain the effects, it simply appears from the vacuum, creating `something from nothing'. Surprisingly, the setup required to create these materials has become moderately straightforward. In its simplest form, one only needs to put a stro…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry…
Scattering Processes from Quantum Simulation Algorithms for Scalar Field Theories
University of Toronto（多伦多大学）；NASA Ames Research Center（美国国家航空航天局艾姆斯研究中心）；USRA Research Institute for Advanced Computer Science (RIACS)（美国大学空间研究协会高级计算机科学研究所）；Brookhaven National Laboratory（布鲁克海文国家实验室）；Stony Brook University（石溪大学）
Hamiltonian-Aware ADAPT Variational Quantum Eigensolver for Molecular Ground-State Simulation
Institute of Software, Chinese Academy of Sciences（中国科学院软件研究所）；East China Normal University（华东师范大学）；MindSpore Quantum Special Interest Group（MindSpore量子特别兴趣组）；Arclight Quantum Co., LTD. Chinese Academy of Sciences（中科院光量子科技有限公司）
Efficient Quantum Simulation of Variable-Coefficient Transport with Continuous Source Injection
Joint College of Engineering, FAMU-Florida State University（佛罗里达农工大学-佛罗里达州立大学联合工程学院）；Department of Physics, Florida State University（佛罗里达州立大学物理系）；FSU Quantum Initiative, Florida State University（佛罗里达州立大学量子倡议计划）
Utility-scale quantum experiments using dynamic circuits to address collective dissipation in interacting qubits
Centro de Física de Materiales (CFM-MPC), CSIC-EHU（材料物理中心 (CFM-MPC)，CSIC-EHU）；University of the Basque Country（巴斯克大学）；IBM Quantum, IBM Thomas J. Watson Research Center（IBM量子，IBM托马斯·J·沃森研究中心）；Universidad Autónoma de Madrid（马德里自治大学）；Donostia International Physics Center DIPC（圣塞巴斯蒂安国际物理中心 DIPC）；IKERBASQUE, Basque Foundation for Science（IKERBASQUE，巴斯克科学基金会）
Joint Center for Quantum Information and Computer Science, University of Maryland and NIST（马里兰大学与国家标准技术研究院量子信息与计算机科学联合中心）；DIENS, École Normale Supérieure, PSL University, CNRS, INRIA（巴黎高等师范学院、PSL大学、法国国家科学研究中心、法国国家信息与自动化研究所）；QuEra Computing Inc.（QuEra计算公司）；QuEra Computing UK Ltd.（QuERA计算英国有限公司）；Binghamton University（宾厄姆顿大学）；Cornell University（康奈尔大学）
In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the electronic structure for certain strongly correlated electronic systems. To date, most treatments have ignored the question of whether relativistic effects, which are described most generally by quantum electrodynamics (QED), can also be simulated on a quantum computer in polynomial time. Here we show that effective QED, which is equivalent to QED to second order in perturbation theory, can be simulated …
