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Register a new userQuantum Algorithm for a Convergent Series of Approximations towards the Exact Solution of the Lowest Eigenstates of a Hamiltonian
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Zhiyong Zhang
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We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to the diagonal matrix elements only. The algorithms implement a convergent series of approximations towards the exact solution of the full CI (configuration interaction) problem. The algorithm scales with O(m^5 ), with m the number of one-electron orbitals in the case of molecular electronic structure calculations. Full CI results can be obtained with a scaling of O(nm^5 ), with n the number of electrons and a prefactor on the order of 10 to 20. With low orders of Hamiltonian matrix-vector products, a whole repertoire of approximations widely used in modern electronic structure theory, including various orders of perturbation theory and/or truncated CI at different orders of excitations can be implemented for quantum computing for both routine and benchmark results at chemical accuracy. The lowest order matrix-vector product with preconditioning, basically the second-order perturbation theory, is expected to be a leading algorithm for demonstrating quantum supremacy for Ab Initio simulations, one of the most anticipated real world applications. The algorithm is also applicable for the hybrid variational quantum eigensolver.
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In quantum mechanics the eigenstates of the Hamiltonian form a complete basis. However, physicists conventionally express completeness as a formal sum over the eigenstates, and this sum is typically a divergent series if the Hilbert space is infinite dimensional. Furthermore, while the Hamiltonian can be reconstructed formally as a sum over its eigenvalues and eigenstates, this series is typically even more divergent. For the simple cases of the square-well and the harmonic-oscillator potentials this paper explains how to use the elementary procedure of Euler summation to sum these divergent series and thereby to make sense of the formal statement of the completeness of the formal sum that represents the reconstruction of the Hamiltonian.
We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.
The open spin-1/2 XXZ spin chain with diagonal boundary magnetic fields is the paradigmatic example of a quantum integrable model with open boundary conditions. We formulate a quantum algorithm for preparing Bethe states of this model, corresponding to real solutions of the Bethe equations. The algorithm is probabilistic, with a success probability that decreases with the number of down spins. For a Bethe state of $L$ spins with $M$ down spins, which contains a total of $binom{L}{M}, 2^{M}, M!$ terms, the algorithm requires $L+M^2+2M$ qubits.
The Schr{o}dinger equation is solved exactly for some well known potentials. Solutions are obtained reducing the Schr{o}dinger equation into a second order differential equation by using an appropriate coordinate transformation. The Nikiforov-Uvarov method is used in the calculations to get energy eigenvalues and the corresponding wave functions.
Quantum simulations of electronic structure with transformed ab initio Hamiltonians that include some electron correlation effects a priori are demonstrated. The transcorrelated Hamiltonians used in this work are efficiently constructed classically, at polynomial cost, by an approximate similarity transformation with an explicitly correlated two-body unitary operator; they are Hermitian, include up to two-particle interactions, and are free of electron-electron singularities. To investigate whether the use of such transformed Hamiltonians can reduce resource requirements for general quantum solvers for the Schrodinger equation, we explore the accuracy and the computational cost of the quantum variational eigensolver, based on the unitary coupled cluster with singles and doubles (q-UCCSD). Our results demonstrate that transcorrelated Hamiltonians, paired with extremely compact bases, produce explicitly correlated energies comparable to those from much larger bases. The use of transcorrelated Hamiltonians reduces the number of CNOT gates by up to two orders of magnitude, and the number of qubits by a factor of three.
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