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Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
A set of weakly interacting spin-1/2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
Quantum Hamiltonian simulation is one of the most promising applications of quantum computing and forms the basis for many quantum algorithms. Benchmarking them is an important gauge of progress in quantum computing technology. We present a…
We provide a new approach for compiling quantum simulation circuits that appear in Trotter, qDRIFT and multi-product formulas to Clifford and non-Clifford operations that can reduce the number of non-Clifford operations by a factor of up to…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Near-term quantum simulators are mostly based on qubit-based architectures. However, their imperfect nature significantly limits their practical application. The situation is even worse for simulating fermionic systems, which underlie most…
We study the quantum dynamics of a large number of interacting fermionic particles in a constant magnetic field. In a coupled mean-field and semiclassical scaling limit, we show that solutions of the many-body Schr\"odinger equation…
This article proposes a formalism which unifies Hamiltonian simulation techniques from different fields. This formalism leads to a competitive method to construct the Hamiltonian simulation with a comprehensible, simple-to-implement circuit…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree--Fock level or with hybrid density functional theory can be excessively time consuming.…
The prevalence of variational methods in near-term quantum computing makes optimizer choice critical, yet selection is frequently intuition-based. We therefore present a systematic benchmark of eight classical optimization algorithms for…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
We propose a method of simulating efficiently many-body interacting fermion lattice models in trapped ions, including highly nonlinear interactions in arbitrary spatial dimensions and for arbitrarily distant couplings. We map products of…
We significantly enhance the simulation accuracy of initial Trotter circuits for Hamiltonian simulation of quantum systems by integrating first-order Riemannian optimization with tensor network methods. Unlike previous approaches, our…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
Quantum-mechanical correlations of interacting fermions result in the emergence of exotic phases. Magnetic phases naturally arise in the Mott-insulator regime of the Fermi-Hubbard model, where charges are localized and the spin degree of…
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
We establish and analyse the performance and resource requirements of an end-to-end fault-tolerant quantum algorithm for computing the absorption spectrum and population dynamics of photoexcited pyrazine. The quantum circuit construction…