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Entanglement is widely believed to lie at the heart of the advantages offered by a quantum computer. This belief is supported by the discovery that a noiseless (pure) state quantum computer must generate a large amount of entanglement in…
We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…
We report multipronged progress on the stochastic averaging approach to numerical analytic continuation of quantum Monte Carlo data. With the sampled spectrum parametrized with delta-functions in continuous frequency space, a calculation of…
The phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method is a stochastic imaginary-time projection technique for computing ground-state properties of strongly correlated quantum systems, with accuracy that depends critically on…
We show how symmetry properties can be used to greatly increase the accuracy and efficiency in auxiliary-field quantum Monte Carlo (AFQMC) calculations of electronic systems. With the Hubbard model as an example, we study symmetry…
Quantum subspace diagonalization (QSD) methods are quantum-classical hybrid methods, commonly used to find ground and excited state energies by projecting the Hamiltonian to a smaller subspace. In applying these, the choice of subspace…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
It is shown that a class of separately frustration-free (SFF) Hamiltonians can be Monte Carlo simulated efficiently on a classical computing machine, because such an SFF Hamiltonian corresponds to a Gibbs wavefunction whose nodal structure…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
Quantum computers have the potential for an exponential speedup of classical molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) algorithms are intractable on current hardware while…
We present a universal parameter-free quantum Monte Carlo (QMC) algorithm designed to simulate arbitrary spin-$1/2$ Hamiltonians. To ensure the convergence of the Markov chain to equilibrium for every conceivable case, we devise a clear and…
The development of new superconducting circuits and the improvement of existing ones rely on the accurate modeling of spectral properties which are key to achieving the needed advances in qubit performance. Systematic circuit analysis at…
We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control…
The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging…
Simulating quantum circuits classically is an important area of research in quantum information, with applications in computational complexity and validation of quantum devices. One of the state-of-the-art simulators, that of Bravyi et al,…
The famous, yet unsolved, Fermi-Hubbard model for strongly-correlated electronic systems is a prominent target for quantum computers. However, accurately representing the Fermi-Hubbard ground state for large instances may be beyond the…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
We propose a quantum Monte Carlo (QMC) algorithm for non-equilibrium dynamics in a system with a parameter varying as a function of time. The method is based on successive applications of an evolving Hamiltonian to an initial state and…