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Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
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 ${\cal O}(\lambda / \epsilon)$…
We propose an efficient quantum measurement protocol for the hyperfine interaction between the electron spin and the $^{15}$N nuclear spin of a diamond nitrogen-vacancy center. In this protocol, a sequence of quantum operations of…
Quantum computing is a promising technology that harnesses the peculiarities of quantum mechanics to deliver computational speedups for some problems that are intractable to solve on a classical computer. Current generation noisy…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
Running quantum algorithms on real hardware is essential for understanding their strengths and limitations, especially in the noisy intermediate scale quantum (NISQ) era. Herein we focus on the practical aspect of quantum computational…
An architecture for a quantum computer is presented in which spins associated with donors in silicon function as qubits. Quantum operations on the spins are performed using a combination of voltages applied to gates adjacent to the spins…
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…
Single nuclear spins in the solid state have long been envisaged as a platform for quantum computing, due to their long coherence times and excellent controllability. Measurements can be performed via localised electrons, for example those…
The author analyzes quantum computation with the hybrid qubit (HQ) that is encoded using the three-electron configuration of a double quantum dot. All gate operations are controlled with electric signals, while the qubit remains at an…
We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification…
Motivated by the recent experimental progress in exploring the use of a nitrogen-vacancy (NV) center in diamond as a quantum computing platform, we propose schemes for fast and high-fidelity entangling gates on this platform. Using both…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
Due to numerous limitations including restrictive qubit topologies, short coherence times and prohibitively high noise floors, few quantum chemistry experiments performed on existing noisy intermediate-scale quantum hardware have achieved…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Precise control of quantum systems is of fundamental importance for quantum device engineering, such as is needed in the fields of quantum information processing, high-resolution spectroscopy and quantum metrology. When scaling up the…
Phosphorus atoms in silicon are an outstanding platform for quantum computing as their nuclear spins exhibit coherence time over seconds. By placing multiple phosphorus atoms within a radius of a few nanometers, they couple via the…
Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods. To address this, we present VQE-PDFT,aquantum-classical…