Related papers: Accurate and Efficient Quantum Computations of Mol…
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…
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…
We describe quantum circuits with only $\widetilde{\cal O}(N)$ Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of $N$ arbitrary (e.g., molecular) orbitals. With ${\cal O}(\lambda / \epsilon)$…
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…
Quantum chemistry is one of the most promising applications for which quantum computing is expected to have significant impact. Despite considerable research in the field of electronic structure, calculating the vibrational properties of…
The quantum Fourier transform (QFT), a quantum analog of the classical Fourier transform, has been shown to be a powerful tool in developing quantum algorithms. However, in classical computing there is another class of unitary transforms,…
Variational quantum algorithms are considered one of the most promising methods for obtaining near-term quantum advantages; however, most of these algorithms are only expressed in the conventional quantum circuit scheme. The roadblock to…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…
Quantum Hamiltonian Computing is a recent approach that uses quantum systems, in particular a single molecule, to perform computational tasks. Within this approach, we present explicit methods to construct logic gates using two different…
Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…
Quantum-information-inspired experiments in nuclear magnetic resonance spectroscopy may yield a pathway towards determining molecular structure and properties that are otherwise challenging to learn. We measure out-of-time-ordered…
Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled cluster ansatz, we demonstrate that…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…