A typical goal of a quantum simulation is to find the energy levels and eigenstates of a given Hamiltonian. This can be realized by adiabatically varying the system control parameters to steer an initial eigenstate into the eigenstate of the target H
amiltonian. Such an adiabatic quantum simulation is demonstrated by directly implementing a controllable and smoothly varying Hamiltonian in the rotating frame of two superconducting qubits, including longitudinal and transverse fields and iSWAP-type two-qubit interactions. The evolution of each eigenstate is tracked using time-resolved state tomography. The energy gaps between instantaneous eigenstates are chosen such that depending on the energy transition rate either diabatic or adiabatic passages are observed in the measured energies and correlators. Errors in the obtained energy values induced by finite $T_1$ and $T_2$ times of the qubits are mitigated by extrapolation to short protocol times.
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 th
e 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 circuits with a small number of variational parameters. For the LiH molecule, the quantum circuit consists of 36 two-qubit gates, 45 one-qubit gates, and four variational parameters, with a favorable scaling for larger molecules.
We propose a quantum simulator based on driven superconducting qubits where the interactions are generated parametrically by a polychromatic magnetic flux modulation of a tunable bus element. Using a time-dependent Schrieffer-Wolff transformation, we
analytically derive a multi-qubit Hamiltonian which features independently tunable $XX$ and $YY$-type interactions as well as local bias fields over a large parameter range. We demonstrate the adiabatic simulation of the ground state of a hydrogen molecule using two superconducting qubits and one tunable bus element. The time required to reach chemical accuracy lies in the few microsecond range and therefore could be implemented on currently available superconducting circuits. Further applications of this technique may also be found in the simulation of interacting spin systems.
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available, near-term q
uantum devices will provide several hundred qubits and limited error correction. Still, there is a realistic prospect to run useful algorithms within the limited circuit depth of such devices. Particularly promising are optimization algorithms that follow a hybrid approach: the aim is to steer a highly entangled state on a quantum system to a target state that minimizes a cost function via variation of some gate parameters. This variational approach can be used both for classical optimization problems as well as for problems in quantum chemistry. The challenge is to converge to the target state given the limited coherence time and connectivity of the qubits. In this context, the quantum volume as a metric to compare the power of near-term quantum devices is discussed. With focus on chemistry applications, a general description of variational algorithms is provided and the mapping from fermions to qubits is explained. Coupled-cluster and heuristic trial wave-functions are considered for efficiently finding molecular ground states. Furthermore, simple error-mitigation schemes are introduced that could improve the accuracy of determining ground-state energies. Advancing these techniques may lead to near-term demonstrations of useful quantum computation with systems containing several hundred qubits.
A current bottleneck for quantum computation is the realization of high-fidelity two-qubit quantum operations between two and more quantum bits in arrays of coupled qubits. Gates based on parametrically driven tunable couplers offer a convenient meth
od to entangle multiple qubits by selectively activating different interaction terms in the effective Hamiltonian. Here, we study theoretically and experimentally a superconducting qubit setup with two transmon qubits connected via a capacitively coupled tunable bus. We develop a time-dependent Schrieffer-Wolff transformation and derive analytic expressions for exchange-interaction gates swapping excitations between the qubits (iSWAP) and for two-photon gates creating and annihilating simultaneous two-qubit excitations (bSWAP). We find that the bSWAP gate is generally slower than the more commonly used iSWAP gate, but features favorable scalability properties with less severe frequency crowding effects, which typically degrade the fidelity in multi-qubit setups. Our theoretical results are backed by experimental measurements as well as exact numerical simulations including the effects of higher transmon levels and dissipation.
Many-body fermionic quantum calculations performed on analog quantum computers are restricted by the presence of k-local terms, which represent interactions among more than two qubits. These originate from the fermion-to-qubit mapping applied to the
electronic Hamiltonians. Current solutions to this problem rely on perturbation theory in an enlarged Hilbert space. The main challenge associated with this technique is that it relies on coupling constants with very different magnitudes. This prevents its implementation in currently available architectures. In order to resolve this issue, we present an optimization scheme that unfolds the k-local terms into a linear combination of 2-local terms, while ensuring the conservation of all relevant physical properties of the original Hamiltonian, with several orders of magnitude smaller variation of the coupling constants.
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of required
qubits can be reduced by a factor of two or more. There is no need to go into the basis of the Hilbert space for this reduction because all operations can be performed in the operator space. The scheme is conceived as a pre-computational step that would be performed on a classical computer prior to the actual quantum simulation. We apply this scheme to reduce the number of qubits necessary to simulate both the Hamiltonian of the two-site Fermi-Hubbard model and the hydrogen molecule. Both quantum systems can then be simulated with a two-qubit quantum computer.
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory. For two gr
oups of the HSE(alpha, omega) family of exchange-correlation functionals (omega = 0 and omega = 0.2AA) we study the isolated components as well as the combined systems as a function of the amount of exact-exchange (alpha). We find that hybrid functionals favour electron transfer to the adsorbate. Comparing to experimental work-function data, we report for (alpha) ca. 0.25 a notable but small improvement over (semi)local functionals for the interface dipole. Although Kohn-Sham eigenvalues are only approximate representations of ionization energies, incidentally, at this value also the density of states agrees well with the photoelectron spectra. However, increasing (alpha) to values for which the energy of the lowest unoccupied molecular orbital matches the experimental electron affinity in the gas phase worsens both the interface dipole and the density of states. Our results imply that semi-local DFT calculations may often be adequate for conjugated organic molecules on metal surfaces and that the much more computationally demanding hybrid functionals yield only small improvements.
