Trotter Step Research Articles

Mitigating algorithmic errors in a Hamiltonian simulation

Quantum computers can efficiently simulate many-body systems. As a widely used Hamiltonian simulation tool, the Trotter-Suzuki scheme splits the evolution into the number of Trotter steps $N$ and approximates the evolution of each step by a product of exponentials of each individual term of the total Hamiltonian. The algorithmic error due to the approximation can be reduced by increasing $N$, which however requires a longer circuit and hence inevitably introduces more physical errors. In this work, we first study such a trade-off and numerically find the optimal number of Trotter steps $N_{\textrm{opt}}$ given a physical error model in a near-term quantum hardware. Practically, physical errors can be suppressed using recently proposed error mitigation methods. We then extend physical error mitigation methods to suppress the algorithmic error in Hamiltonian simulation. By exploiting the simulation results with different numbers of Trotter steps $N\le N_{\textrm{opt}}$, we can infer the exact simulation result within a higher accuracy and hence mitigate algorithmic errors. We numerically test our scheme with a five qubit system and show significant improvements in the simulation accuracy by applying both physical and algorithmic error mitigations.

The trotter step size required for accurate quantum simulation of quantum Chemistry

The simulation of molecules is a widely anticipated application of quantum computers. However, recent studies [1, 2] 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 N8, which becomes prohibitive even for molecules of modest size N ∼ 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 N6 in worst case for real model molecules we have studied, indicating that the random ensemble fails to accurately capture the statistical properties of real-world molecules. Actual scaling may be significantly better than this due to averaging effects. We then present an alternative simulation scheme and show that it can sometimes outperform existing schemes, but that this possibility depends crucially on the details of the simulated molecule. We obtain further improvements using a version of the coalescing scheme of [1]; this scheme is based on using different Trotter steps for different terms. The method we use to bound the complexity of simulating a given molecule is efficient, in contrast to the approach of [1, 2] which relied on exponentially costly classical exact simulation.

Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions

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 efficient parameterization of the molecular ground state. Taking advantage of known post-Hartree Fock quantum chemistry approaches and heuristic Hilbert space search quantum algorithms, we propose a new family of quantum circuits based on exchange-type gates that enable accurate calculations while keeping the gate count (i.e., the circuit depth) low. The particle-hole implementation of the Unitary Coupled Cluster (UCC) method within the Variational Quantum Eigensolver approach gives rise to an efficient quantum algorithm, named q-UCC , with important advantages compared to the straightforward 'translation' of the classical Coupled Cluster counterpart. In particular, we show how a single Trotter step can accurately and efficiently reproduce the ground state energies of simple molecular systems.

Reliability of Digitized Quantum Annealing and the Decay of Entanglement

We performed a banged-digital-analog simulation of a quantum annealing protocol in a two-qubit Nuclear Magnetic Resonance (NMR) quantum computer. Our experimental simulation employed up to 235 Trotter steps, with more than 2000 gates (pulses), and we obtained a protocol success above 80%. Given the exquisite control of the NMR quantum computer, we performed the simulation with different noise levels. We thus analyzed the reliability of the quantum annealing process, and related it to the level of entanglement produced during the protocol. Although the presence of entanglement is not a sufficient signature for a better-than-classical simulation, the level of entanglement achieved relates to the fidelity of the protocol.

Low-Depth Quantum Simulation of Materials

Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to Hamiltonians with ${\cal O}(N^4)$ second-quantized terms. We avoid this overhead and extend methods to the condensed phase by utilizing a dual form of the plane wave basis which diagonalizes the potential operator, leading to a Hamiltonian representation with ${\cal O}(N^2)$ second-quantized terms. Using this representation we can implement single Trotter steps of the Hamiltonians with linear gate depth on a planar lattice. Properties of the basis allow us to deploy Trotter and Taylor series based simulations with respective circuit depths of ${\cal O}(N^{7/2})$ and $\widetilde{\cal O}(N^{8/3})$ for fixed charge densities - both are large asymptotic improvements over all prior results. Variational algorithms also require significantly fewer measurements to find the mean energy in this basis, ameliorating a primary challenge of that approach. We conclude with a proposal to simulate the uniform electron gas (jellium) using a low depth variational ansatz realizable on near-term quantum devices. From these results we identify simulations of low density jellium as a promising first setting to explore quantum supremacy in electronic structure.

Quantum Simulation of Electronic Structure with Linear Depth and Connectivity.

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 Hamiltonian is possible with fewer entangling gates, even with arbitrary connectivities. These results represent significant practical improvements on the cost of most Trotter-based algorithms for both variational and phase-estimation-based simulation of quantum chemistry.

Hardware-efficient fermionic simulation with a cavity\u2013QED system

In digital quantum simulation of fermionic models with qubits, non-local maps for encoding are often encountered. Such maps require linear or logarithmic overhead in circuit depth which could render the simulation useless, for a given decoherence time. Here we show how one can use a cavity–QED system to perform digital quantum simulation of fermionic models. In particular, we show that highly nonlocal Jordan–Wigner or Bravyi–Kitaev transformations can be efficiently implemented through a hardware approach. The key idea is using ancilla cavity modes, which are dispersively coupled to a qubit string, to collectively manipulate and measure qubit states. Our scheme reduces the circuit depth in each Trotter step of the Jordan–Wigner encoding by a factor of N2, comparing to the scheme for a device with only local connectivity, where N is the number of orbitals for a generic two-body Hamiltonian. Additional analysis for the Fermi–Hubbard model on an N × N square lattice results in a similar reduction. We also discuss a detailed implementation of our scheme with superconducting qubits and cavities.

Experimentally simulating the dynamics of quantum light and matter at deep-strong coupling

The quantum Rabi model describing the fundamental interaction between light and matter is a cornerstone of quantum physics. It predicts exotic phenomena like quantum phase transitions and ground-state entanglement in ultrastrong and deep-strong coupling regimes, where coupling strengths are comparable to or larger than subsystem energies. Demonstrating dynamics remains an outstanding challenge, the few experiments reaching these regimes being limited to spectroscopy. Here, we employ a circuit quantum electrodynamics chip with moderate coupling between a resonator and transmon qubit to realise accurate digital quantum simulation of deep-strong coupling dynamics. We advance the state of the art in solid-state digital quantum simulation by using up to 90 second-order Trotter steps and probing both subsystems in a combined Hilbert space dimension of ∼80, demonstrating characteristic Schrödinger-cat-like entanglement and large photon build-up. Our approach will enable exploration of extreme coupling regimes and quantum phase transitions, and demonstrates a clear first step towards larger complexities such as in the Dicke model.

Exact Time Evolution of the Asymmetric Hubbard Dimer

We examine the time evolution of an asymmetric Hubbard dimer, which has a different on-site interaction on the two sites. The Hamiltonian has a time-dependent hopping term, which can be employed to describe an electric field (which creates a Hamiltonian with complex matrix elements), or it can describe a modulation of the lattice (which has real matrix elements). By examining the symmetries under spin and pseudospin, we show that the former case involves at most a 3 x 3 block---it can be mapped onto the time evolution of a time-independent Hamiltonian, so the dynamics can be evaluated analytically and exactly (by solving a nontrivial cubic equation). We also show that the latter case reduces to at most 2 x 2 blocks, and hence the time evolution for a single Trotter step can be determined exactly, but the time evolution generically requires a Trotter product.

The Trotter step size required for accurate quantum simulation of quantum chemistry

The simulation of molecules is a widely anticipated application of quantum computers. However, recent studies [1, 2] 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 N8 , which becomes prohibitive even for molecules of modest size N ∼ 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 N6 in worst case for real model molecules we have studied, indicating that the random ensemble fails to accurately capture the statistical properties of real world molecules. Actual scaling may be significantly better than this due to averaging effects. We then present an alternative simulation scheme and show that it can sometimes outperform existing schemes, but that this possibility depends crucially on the details of the simulated molecule. We obtain further improvements using a version of the coalescing scheme of [1]; this scheme is based on using different Trotter steps for different terms. The method we use to bound the complexity of simulating a given molecule is efficient, in contrast to the approach of [1, 2] which relied on exponentially costly classical exact simulation.

Chemical basis of Trotter-Suzuki errors in quantum chemistry simulation

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-orbitals. We instead argue that chemical properties, such as the maximum nuclear charge in a molecule and the filling fraction of orbitals, can be decisive for determining the cost of a quantum simulation. Our analysis motivates several strategies to use classical processing to further reduce the required Trotter step size and to estimate the necessary number of steps, without requiring additional quantum resources. Finally, we demonstrate improved methods for state preparation techniques which are asymptotically superior to proposals in the simulation literature.

Stochastic light-cone CTMRG: a new DMRG approach to stochastic models

We develop a new variant of the recently introduced stochastic transfer-matrix DMRG which we call stochastic light-cone corner-transfer-matrix DMRG (LCTMRG). It is a numerical method to compute dynamic properties of one-dimensional stochastic processes. As suggested by its name, the LCTMRG is a modification of the corner-transfer-matrix DMRG (CTMRG), adjusted by an additional causality argument. As an example, two reaction-diffusion models, the diffusion-annihilation process and the branch-fusion process, are studied and compared to exact data and Monte-Carlo simulations to estimate the capability and accuracy of the new method. The number of possible Trotter steps of more than 10^5 shows a considerable improvement to the old stochastic TMRG algorithm.