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Register a new userQuantum Krylov subspace algorithms for ground and excited state energy estimation
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Quantum Krylov subspace diagonalization (QKSD) algorithms provide a low-cost alternative to the conventional quantum phase estimation algorithm for estimating the ground and excited-state energies of a quantum many-body system. While QKSD algorithms have typically relied on using the Hadamard test for estimating Krylov subspace matrix elements of the form, $langle phi_i|e^{-ihat{H}tau}|phi_j rangle$, the associated quantum circuits require an ancilla qubit with controlled multi-qubit gates that can be quite costly for near-term quantum hardware. In this work, we show that a wide class of Hamiltonians relevant to condensed matter physics and quantum chemistry contain symmetries that can be exploited to avoid the use of the Hadamard test. We propose a multi-fidelity estimation protocol that can be used to compute such quantities showing that our approach, when combined with efficient single-fidelity estimation protocols, provides a substantial reduction in circuit depth. In addition, we develop a unified theory of quantum Krylov subspace algorithms and present three new quantum-classical algorithms for the ground and excited-state energy estimation problem, where each new algorithm provides various advantages and disadvantages in terms of total number of calls to the quantum computer, gate depth, classical complexity, and stability of the generalized eigenvalue problem within the Krylov subspace.
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Quantum chemistry is one of the important applications of quantum information technology. Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential. In the previous approach, an energy of the ground state and that of the excited state are estimated separately, and the energy gap can be calculated from the subtraction between them. Here, we propose a direct estimation of the energy gap between the ground state and excited state of the target Hamiltonian with quantum annealing. The key idea is to combine a Ramsey type measurement with the quantum annealing. This provides an oscillating signal with a frequency of the energy gap, and a Fourier transform of the signal let us know the energy gap. Based on typical parameters of superconducting qubits, we numerically investigate the performance of our scheme when we estimate an energy gap between the ground state and first excited state of the Hamiltonian. We show robustness against non-adiabatic transitions between the ground state and first-excited state. Our results pave a new way to estimate the energy gap of the Hamiltonian for quantum chemistry.
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applications for quantum computers is Feynmans idea of simulating quantum systems with many degrees of freedom. Such systems are found across chemistry, physics, and materials science. The particular way in which quantum computing extends classical computing means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus one must carefully identify areas where quantum advantage may be achieved. In this review, we briefly describe central problems in chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and quantum dynamics, that are of potential interest for solution on a quantum computer. We then take a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal state simulation, and analyze their strengths and weaknesses for future developments.
We consider performing phase estimation under the following conditions: we are given only one copy of the input state, the input state does not have to be an eigenstate of the unitary, and the state must not be measured. Most quantum estimation algorithms make assumptions that make them unsuitable for this coherent setting, leaving only the textbook approach. We present novel algorithms for phase, energy, and amplitude estimation that are both conceptually and computationally simpler than the textbook method, featuring both a smaller query complexity and ancilla footprint. They do not require a quantum Fourier transform, and they do not require a quantum sorting network to compute the median of several estimates. Instead, they use block-encoding techniques to compute the estimate one bit at a time, performing all amplification via singular value transformation. These improved subroutines accelerate the performance of quantum Metropolis sampling and quantum Bayesian inference.
Low-energy elastic and inelastic scattering in the Ps(1$s$)-Ps(2$s$) channel is treated in a four-body hyperspherical coordinate calculation. Adiabatic potentials are calculated for triplet-triplet, singlet-singlet, and singlet-triplet spin symmetries in the spin representation of coupled electrons and coupled positrons, with total angular momentum $L=0$ and parity equal to $+1$. The s-wave scattering lengths for the asymptotic Ps(1$s$)-Ps(2$s$) channel are calculated for each spin configuration. Results obtained for the s-wave scattering lengths are $a_{mathrm{TT}}=$~$7.3(2)a_0-i0.02(1)a_0$, $a_{mathrm{SS}}=$~$13.2(2)a_0-i0.9(2)a_0$, and $a_{mathrm{ST}}=$~$9.7(2)a_0$ for each spin configuration. Spin recoupling is implemented to extract the scattering lengths for collisions of Ps in different spin configurations through properly symmetrized unitary transformations. Calculations of experimentally relevant scattering lengths and cross-sections are carried-out for Ps atoms initially prepared in different uncoupled spin states.
The emergence of transition metal dichalcogenides (TMD) as crystalline atomically thin semiconductors has created a tremendous amount of scientific and technological interest. Many novel device concepts have been proposed and realized (1-3). Nonetheless, progress in k-space investigations of ground/excited state electronic structures has been slow due to the challenge to create large scale, laterally homogeneous samples. Taking advantage of recent advancements in chemical vapor deposition, here we create a wafer-size MoS2 monolayer with well-aligned lateral orientation for advanced electron spectroscopy studies (4-6). Low energy electron diffraction and scanning tunneling microscopy (STM) demonstrate atomically clean surfaces with in-plane crystalline orientation. The ground state and excited state electronic structures are probed using scanning tunneling spectroscopy (STS), angle-resolved photoemission (ARPES) and time-resolved (tr-)ARPES. In addition to mapping out the momentum-space quasiparticle band structure in the valence and conduction bands, we unveil ultrafast excited state dynamics, including inter- and intra-valley carrier scattering and a rapid downward energy shift by ~ 0.2eV lower than the initial free carrier state at Sigma point.
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