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We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schrodinger equation with a low-rank double factorization (DF) approach for the representation of the electronic Hamiltonian. In particular, we explore the use of sparse compressed double factorization (C-DF) truncation of the Hamiltonian within the time-propagation elements of QFD, while retaining a similarly compressed but numerically converged double-factorized representation of the Hamiltonian for the operator expectation values needed in the QFD quantum matrix elements. Together with significant circuit reduction optimizations and number-preserving post-selection/echo-sequencing error mitigation strategies, the method is found to provide accurate predictions for low-lying eigenspectra in a number of representative molecular systems, while requiring reasonably short circuit depths and modest measurement costs. The method is demonstrated by experiments on noise-free simulators, decoherence- and shot-noise including simulators, and real quantum hardware.
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We develop a quantum filter diagonalization method (QFD) that lies somewhere between the variational quantum eigensolver (VQE) and the phase estimation algorithm (PEA) in terms of required quantum circuit resources and conceptual simplicity. QFD uses a set of of time-propagated guess states as a variational basis for approximate diagonalization of a sparse Pauli Hamiltonian. The variational coefficients of the basis functions are determined by the Rayleigh-Ritz procedure by classically solving a generalized eigenvalue problem in the space of time-propagated guess states. The matrix elements of the subspace Hamiltonian and subspace metric matrix are each determined in quantum circuits by a one-ancilla extended swap test, i.e., statistical convergence of a one-ancilla PEA circuit. These matrix elements can be determined by many parallel quantum circuit evaluations, and the final Ritz estimates for the eigenvectors can conceptually be prepared as a linear combination over separate quantum state preparation circuits. The QFD method naturally provides for the computation of ground-state, excited-state, and transition expectation values. We numerically demonstrate the potential of the method by classical simulations of the QFD algorithm for an N=8 octamer of BChl-a chromophores represented by an 8-qubit ab initio exciton model (AIEM) Hamiltonian. Using only a handful of time-displacement points and a coarse, variational Trotter expansion of the time propagation operators, the QFD method recovers an accurate prediction of the absorption spectrum.
An approximate diagonalization method is proposed that combines exact diagonalization and perturbation expansion to calculate low energy eigenvalues and eigenfunctions of a Hamiltonian. The method involves deriving an effective Hamiltonian for each eigenvalue to be calculated, using perturbation expansion, and extracting the eigenvalue from the diagonalization of the effective Hamiltonian. The size of the effective Hamiltonian can be significantly smaller than that of the original Hamiltonian, hence the diagonalization can be done much faster. We compare the results of our method with those obtained using exact diagonalization and quantum Monte Carlo calculation for random problem instances with up to 128 qubits.
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and electronically excited states across a variety of small molecular systems. This approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and is able to address large and complex optimization problems intractable for classical computers.
We present two universal models of quantum computation with a time-independent, frustration-free Hamiltonian. The first construction uses 3-local (qubit) projectors, and the second one requires only 2-local qubit-qutrit projectors. We build on Feynmans Hamiltonian computer idea and use a railroad-switch type clock register. The resources required to simulate a quantum circuit with L gates in this model are O(L) small-dimensional quantum systems (qubits or qutrits), a time-independent Hamiltonian composed of O(L) local, constant norm, projector terms, the possibility to prepare computational basis product states, a running time O(L log^2 L), and the possibility to measure a few qubits in the computational basis. Our models also give a simplified proof of the universality of 3-local Adiabatic Quantum Computation.
Time crystals correspond to a phase of matter where time-translational symmetry (TTS) is broken. Up to date, they are well studied in open quantum systems, where external drive allows to break discrete TTS, ultimately leading to Floquet time crystals. At the same time, genuine time crystals for closed quantum systems are believed to be impossible. In this study we propose a form of a Hamiltonian for which the unitary dynamics exhibits the time crystalline behavior and breaks continuous TTS. This is based on spin-1/2 many-body Hamiltonian which has long-range multispin interactions in the form of spin strings, thus bypassing previously known no-go theorems. We show that quantum time crystals are stable to local perturbations at zero temperature. Finally, we reveal the intrinsic connection between continuous and discrete TTS, thus linking the two realms.
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