Noncontextual Pauli Hamiltonians decompose into sets of Pauli terms to which joint values may be assigned without contradiction. We construct a quasi-quantized model for noncontextual Pauli Hamiltonians. Using this model, we give an algorithm to classically simulate noncontextual VQE. We also use the model to show that the noncontextual Hamiltonian problem is NP-complete. Finally, we explore the applicability of our quasi-quantized model as an approximate simulation tool for contextual Hamiltonians. These results support the notion of noncontextuality as classicality in near-term quantum algorithms.
The contextual subspace variational quantum eigensolver (CS-VQE) is a hybrid quantum-classical algorithm that approximates the ground-state energy of a given qubit Hamiltonian. It achieves this by separating the Hamiltonian into contextual and noncontextual parts. The ground-state energy is approximated by classically solving the noncontextual problem, followed by solving the contextual problem using VQE, constrained by the noncontextual solution. In general, computation of the contextual correction needs fewer qubits and measurements compared with solving the full Hamiltonian via traditional …
Starting from the full group of symmetries of a system we select a discrete subset of transformations which allows to introduce the Clifford algebra of operators generating new supercharges of extended supersymmetry. The system defined by the Pauli Hamiltonian is discussed.
Many applications of practical interest rely on time evolution of Hamiltonians that are given by a sum of Pauli operators. Quantum circuits for exact time evolution of single Pauli operators are well known, and can be extended trivially to sums of commuting Paulis by concatenating the circuits of individual terms. In this paper we reduce the circuit complexity of Hamiltonian simulation by partitioning the Pauli operators into mutually commuting clusters and exponentiating the elements within each cluster after applying simultaneous diagonalization. We provide a practical algorithm for partitio…
Efficient Quantum Circuit Construction of Controlled Time-Evolution for Arbitrary Pauli-Sum Hamiltonians
Faculty of Engineering, Yokohama National University（横滨国立大学工学部）；Department of Applied Physics and Physico-Informatics, Keio University（庆应义塾大学应用物理·物理信息系）
We apply the method of direct perturbation theory for the Foldy-Wouthuysen (FW) transformation upon the Dirac-Pauli Hamiltonian subject to external electromagnetic fields. The exact FW transformations exist and agree with those obtained by Eriksen's method for two special cases. In the weak-field limit of static and homogeneous electromagnetic fields, by mathematical induction on the orders of $1/c$ in the power series, we rigorously prove the long-held speculation: the FW transformed Dirac-Pauli Hamiltonian is in full agreement with the classical counterpart, which is the sum of the orbital H…
The low-energy and weak-field limit of Dirac equation can be obtained by an order-by-order block diagonalization approach to any desired order in the parameter $π/mc$ ($π$ is the kinetic momentum and $m$ is the mass of the particle). In the previous work, it has been shown that, up to the order of $(π/mc)^8$, the Dirac-Pauli Hamiltonian in the Foldy-Wouthuysen (FW) representation may be expressed as a closed form and consistent with the classical Hamiltonian, which is the sum of the classical relativistic Hamiltonian for orbital motion and the Thomas-Bargmann-Michel-Telegdi (T-BMT) Hamiltonian…
Given a Hamiltonian that is a sum of commuting few-body terms, the commuting Hamiltonian problem is to determine if there exists a quantum state that is the simultaneous eigenstate of all of these terms that minimizes each term individually. This problem is known to be in the complexity class quantum Merlin-Arthur, but is widely thought to not be complete for this class. Here we show that a limited form of this problem when the individual terms are all made up of tensor products of Pauli matrices is efficiently solvable on a classical computer and thus in the complexity class P. The problem ca…
Planted-Solution Pauli Hamiltonians as a Quantum Benchmarking Primitive
Information Sciences Institute, University of Southern California（南加州大学信息科学研究所）；Department of Physics and Astronomy, and Center for Quantum Information Science & Technology, University of Southern California（南加州大学物理与天文系及量子信息技术中心）
A simple protocol based on low-weight Pauli Hamiltonians is introduced for performing quantum gates that are robust to control noise. Gates are implemented by an adiabatic sequence of single-qubit fields and two-qubit interactions with a single ancillary qubit, whereas related techniques require three-qubit interactions, perturbation gadgets, higher dimensional subsystems, and/or more ancilla qubits. Low-weight interactions and low qubit overhead open a viable path to experimental investigation, while operation in a degenerate ground space allows for physical qubit designs that are immune to e…
Schroedinger's equation says that the Hamiltonian is the generator of time translations. This seems to imply that any reasonable definition of time operator must be conjugate to the Hamiltonian. Then both time and energy must have the same spectrum since conjugate operators are unitarily equivalent. Clearly this is not always true: normal Hamiltonians have lower bounded spectrum and often only have discrete eigenvalues, whereas we typically desire that time can take any real value. Pauli concluded that constructing a general a time operator is impossible (although clearly it can be done in spe…
In this paper the Levy-Leblond procedure for linearizing the Schrödinger equation to obtain the Pauli equation for one particle is generalized to obtain an $N$-particle equation with spin. This is achieved by using the more universal matrix factorization, $G\tilde{G} = |G| I = (-K)^l I$. Here the square matrix $G$ is linear in the total energy E and all momenta, $\tilde G$ is the matrix adjoint of $G$, $I$ is the identity matrix, $|G|$ is the determinant of $G$, $l$ is a positive integer and $K=H-E$ is Lanczos' extended Hamiltonian where $H$ is the classical Hamiltonian of the electro-mechanic…
Aharonov and Casher showed that Pauli Hamiltonians in two dimensions have gapless zero modes. We study the adiabatic evolution of these modes under the slow motion of $N$ fluxons with fluxes $Φ_a\in\mathbb{R}$. The positions, $\mathbf{r}_a\in\mathbb{R}^2$, of the fluxons are viewed as controls. We are interested in the holonomies associated with closed paths in the space of controls. The holonomies can sometimes be abelian, but in general are not. They can sometimes be topological, but in general are not. We analyze some of the special cases and some of the general ones. Our most interesting r…
It has long been speculated that the Dirac or, more generally, the Dirac-Pauli spinor in the Foldy-Wouthuysen (FW) representation should behave like a classical relativistic spinor in the low-energy limit when the probability of particle-antiparticle pair creation and annihilation is negligible. In the weak-field limit of static and homogeneous electromagnetic fields, by applying the method of direct perturbation theory inductively on the orders of $1/c$ in the power series, we rigorously prove that it is indeed the case: the FW transformation of the Dirac-Pauli Hamiltonian is in full agreemen…
The classical dynamics for a charged spin particle is governed by the Lorentz force equation for orbital motion and by the Thomas-Bargmann-Michel-Telegdi (T-BMT) equation for spin precession. In static and homogeneous electromagnetic fields, it has been shown that the Foldy-Wouthuysen (FW) transform of the Dirac-Pauli Hamiltonian, which describes the relativistic quantum theory for a spin-1/2 particle, is consistent with the classical Hamiltonian (with both the orbital and spin parts) up to the order of $1/m^{14}$ ($m$ is the particle's mass) in the low-energy/weak-field limit. In this paper, …
A High-Performance Pauli-Algebra Framework for Large-Scale Quantum Simulations
State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China（精密与智能化学国家重点实验室，中国科学技术大学）；Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China（合肥微尺度物质科学国家研究中心，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）
Hybrid quantum-classical variational algorithms such as the variational quantum eigensolver (VQE) and the quantum approximate optimization algorithm (QAOA) are promising applications for noisy, intermediate-scale quantum (NISQ) computers. Both VQE and QAOA variationally extremize the expectation value of a Hamiltonian. All work to date on VQE and QAOA has been limited to Pauli representations of Hamiltonians. However, many cases exist in which a sparse representation of the Hamiltonian is known but there is no efficient Pauli representation. We extend VQE to general sparse Hamiltonians. We pro…
Locally-biased classical shadows allow rapid estimation of energies of quantum Hamiltonians. Recently, derandomised classical shadows have emerged claiming to be even more accurate. This accuracy comes at a cost of introducing classical computing resources into the energy estimation procedure. This present note shows, by adding a fraction of this classical computing resource to the locally-biased classical shadows setting, that the modified algorithm, termed Adaptive Pauli Shadows is state-of-the-art for energy estimation.
We show that there is a manifestly covariant version of the Pauli Hamiltonian with equations of motion quadratic on spin and field strength. Relativistic covariance inevitably leads to noncommutative positions: classical brackets of the position variables are proportional to the spin. It is the spin-induced noncommutativity that is responsible for transforming the covariant Hamiltonian into the Pauli Hamiltonian, without any appeal to the Thomas precession formula. The Pauli theory can be thought to be $1/c^2$ approximation of the covariant theory written in special variables. These observatio…
Pauli Weight Hamiltonian Term Selection for Optimized Machine Learning Based Quantum Error Mitigation
Bandung Institute of Technology（万隆理工学院）；National Research and Innovation Agency (BRIN)（国家研究与创新署）；National University of Singapore（新加坡国立大学）；Nanyang Technological University（南洋理工大学）
A two-dimensional Pauli Hamiltonian describing the interaction of a neutral spin-1/2 particle with a magnetic field having axial and second order symmetries, is considered. After separation of variables, the one-dimensional matrix Hamiltonian is analyzed from the point of view of supersymmetric quantum mechanics. Attention is paid to the discrete symmetries of the Hamiltonian and also to the Hamiltonian hierarchies generated by intertwining operators. The spectrum is studied by means of the associated matrix shape-invariance. The relation between the intertwining operators and the second order…
Fault-tolerant quantum simulation of the Pauli-Breit Hamiltonian for ab initio hybrid quantum-classical molecular design with applications to photodynamic therapy
For the variational quantum eigensolver we propose to generate trial wavefunctions from a small amount of selected Pauli terms of the problem Hamiltonian. Two different approaches, one inspired by the quantum approximate optimization algorithm and the other by imaginary-time evolution, are proposed and studied in detail. Using numerical calculations, we study the efficiency of these trial wavefunctions for finding the ground-state energy of three molecules: H2, LiH and H2O. We find that only a small number of Pauli terms are needed to reach chemical accuracy, leading to short-depth quantum cir…
In single Hilbert space, Pauli's well-known theorem implies that the existence of a self-adjoint time operator canonically conjugate to a given Hamiltonian signifies that the time operator and the Hamiltonian possess completely continuous spectra spanning the entire real line. Thus the conclusion that there exists no self-adjoint time operator conjugate to a semibounded or discrete Hamiltonian despite some well-known illustrative counterexamples. In this paper we evaluate Pauli's theorem against the single Hilbert space formulation of quantum mechanics, and consequently show the consistency of…
Dynamical decoupling is a powerful technique to suppress errors in quantum systems originating from environmental couplings or from unwanted inter-particle interactions. However, it can also be used to selectively decouple specific couplings in a quantum system. We present a simple and easy-to-use general method to construct such selective decoupling schemes on qubit and qudit networks by means of (generalized) Pauli operations. As these constructed schemes can suppress Hamiltonian interactions on general qudit networks selectively, they are well suited for purposes of approximate quantum simu…
The modified Dirac-Pauli equations, which is entered by means of ${γ_5}$-mass extension of Hamiltonian operators, are considered. We also take into account the interaction of fermions with the intensive homogenous magnetic field focusing attention on (g-2) gyromagnetic factor of particles with spin $1/2$. Without the use of perturbation theory in the external field the exact energy spectra are deduced with regard to spin effects of fermions. We discuss the possible proposals of experimental measuring of properties of new particles which arising in this model.
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The number of terms can become overwhelmingly large for problems at the scale of NISQ hardware that may soon be available. We approach this problem from the perspective of contextuality, and use unitary partitioning (developed independently by Izmaylov et al. [J. Chem. Theory Comput. 16, 190 (2020)]) to define variational quantum eigensolver procedures in which addit…
Several linear algebra routines for quantum computing use a basis of tensor products of identity and Pauli operators to describe linear operators, and obtaining the coordinates for any given linear operator from its matrix representation requires a basis transformation, which for an $\mathrm N\times\mathrm N$ matrix generally involves $\mathcal O(\mathrm N^4)$ arithmetic operations. Herein, we present an efficient algorithm that for our particular basis transformation only involves $\mathcal O(\mathrm N^2\log_2\mathrm N)$ operations. Because this algorithm requires fewer than $\mathcal O(\math…
