Related papers: Solving the Hubbard model using density matrix emb…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
A key goal of digital quantum computing is the simulation of fermionic systems such as molecules or the Hubbard model. Unfortunately, for present and near-future quantum computers the use of quantum error correction schemes is still out of…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
We present the meta-VQE, an algorithm capable to learn the ground state energy profile of a parametrized Hamiltonian. By training the meta-VQE with a few data points, it delivers an initial circuit parametrization that can be used to…
Due to the limitations of present-day quantum hardware, it is especially critical to design algorithms that make the best possible use of available resources. When simulating quantum many-body systems on a quantum computer, straightforward…
Approximating the ground states of strongly interacting electron systems in quantum chemistry and condensed matter physics is expected to be one of the earliest applications of quantum computers. In this paper, we prepare highly accurate…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
We present and analyze large-scale simulation results of a hybrid quantum-classical variational method to calculate the ground state energy of the anti-ferromagnetic Heisenberg model. Using a massively parallel universal quantum computer…
We propose a new variational quantum algorithm named Variational Open Quantum Eigensolver (VOQE) for solving steady states of open quantum systems described by either Lindblad master equations or non-Hermitian Hamiltonians. In VOQE, density…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
In this work, we give a polynomial-time quantum algorithm for solving the ground states of a class of classically hard Hamiltonians. The mechanism of the exponential speedup that appeared in our algorithm comes from dissipation in open…
Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations due to restricted numbers of high-fidelity qubits and short coherence times. To overcome these…
We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation…