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Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. To accommodate the diverse characteristics of quantum chemical systems,…
We present quantum algorithms for the simulation of quantum systems in one spatial dimension, which result in quantum speedups that range from superpolynomial to polynomial. We first describe a method to simulate the evolution of the…
Powerful hardware services and software libraries are vital tools for quickly and affordably designing, testing, and executing quantum algorithms. A robust large-scale study of how the performance of these platforms scales with the number…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for quantum computing applications in chemistry and materials science, particularly in addressing the limitations of classical methods for complex systems. This study…
The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a…
Classical simulation of quantum operations is essential for algorithm design, noise characterisation, and benchmarking of quantum hardware. The most general physically realisable operation can be described by a positive linear map acting on…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
We consider the behavior of Fermi atoms on optical superlattices with two-well structure of each node. Fermions on such lattices serve as an analog simulator of Fermi type Hamiltonian. We derive a mapping between fermion quantum ordering in…
Design space exploration (DSE) plays an important role in optimising quantum circuit execution by systematically evaluating different configurations of compilation strategies and hardware settings. In this work, we study the impact of…
The transformation of a molecular Hamiltonian from the fermionic space to the qubit space results in a series of Pauli strings. Calculating the energy then involves evaluating the expectation values of each of these strings, which presents…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Existing numerical optimizers deployed in quantum compilers use expensive $\mathcal{O}(4^n)$ matrix-matrix operations. Inspired by recent advances in quantum machine learning (QML), QFactor-Sample replaces matrix-matrix operations with…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…
Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size.…
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…
The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
We study the limitations and fast-forwarding of quantum algorithms for linear ordinary differential equation (ODE) systems with a particular focus on non-quantum dynamics, where the coefficient matrix in the ODE is not anti-Hermitian or the…
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…