activity
20172026
most citedQuantum computational chemistry

1.6k citations · 3.3k across the 14 of their papers we have counts for

collaborators

16 papers

quant-ph2026

Performance Model for Hybrid Quantum-Classical Workflows

Pooja Rao, Dimitar Trenev, Jerome Gonthier +13

Hybrid quantum-classical workflows are expected to underpin practical quantum computing applications, yet the quantum and HPC communities lack a shared framework for reasoning abou…

quant-ph2023★ 21 cited

Qubit-Efficient Randomized Quantum Algorithms for Linear Algebra

Samson Wang, Sam McArdle, Mario Berta

We propose a class of randomized quantum algorithms for the task of sampling from matrix functions, without the use of quantum block encodings or any other coherent oracle access t…

quant-ph2022

Quantum state preparation without coherent arithmetic

Sam McArdle, András Gilyén, Mario Berta

We introduce a versatile method for preparing a quantum state whose amplitudes are given by some known function. Unlike existing approaches, our method does not require handcrafted…

quant-ph2022★ 15 cited

A streamlined quantum algorithm for topological data analysis with exponentially fewer qubits

Sam McArdle, András Gilyén, Mario Berta

Topological invariants of a dataset, such as the number of holes that survive from one length scale to another (persistent Betti numbers) can be used to analyze and classify data i…

quant-ph2021★ 19 cited

Exploiting fermion number in factorized decompositions of the electronic structure Hamiltonian

Sam McArdle, Earl Campbell, Yuan Su

Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation…

quant-ph2020★ 4 cited

Learning from physics experiments, with quantum computers: Applications in muon spectroscopy

Sam McArdle

Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quant…

quant-ph2020★ 220 cited

Virtual Distillation for Quantum Error Mitigation

William J. Huggins, Sam McArdle, Thomas E. O'Brien +6

Contemporary quantum computers have relatively high levels of noise, making it difficult to use them to perform useful calculations, even with a large number of qubits. Quantum err…

quant-ph2020★ 95 cited

Observation of separated dynamics of charge and spin in the Fermi-Hubbard model

Frank Arute, Kunal Arya, Ryan Babbush +96

Strongly correlated quantum systems give rise to many exotic physical phenomena, including high-temperature superconductivity. Simulating these systems on quantum computers may avo…

quant-ph2020★ 73 cited

Error mitigation via verified phase estimation

Thomas E. O'Brien, Stefano Polla, Nicholas C. Rubin +5

The accumulation of noise in quantum computers is the dominant issue stymieing the push of quantum algorithms beyond their classical counterparts. We do not expect to be able to af…

quant-ph2020★ 32 cited

Improving the accuracy of quantum computational chemistry using the transcorrelated method

Sam McArdle, David P. Tew

Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which…

quant-ph2018★ 100 cited

Digital quantum simulation of molecular vibrations

Sam McArdle, Alex Mayorov, Xiao Shan +2

Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrationa…

quant-ph2018★ 1.6k cited

Quantum computational chemistry

Sam McArdle, Suguru Endo, Alan Aspuru-Guzik +2

One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phen…

quant-ph2018★ 261 cited

Variational quantum algorithms for discovering Hamiltonian spectra

Suguru Endo, Tyson Jones, Sam McArdle +2

Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress…

quant-ph2018★ 251 cited

Error-mitigated digital quantum simulation

Sam McArdle, Xiao Yuan, Simon Benjamin

Variational algorithms may enable classically intractable simulations on near-future quantum computers. However, their potential is limited by hardware errors. It is therefore cruc…

quant-ph2018★ 555 cited

Variational ansatz-based quantum simulation of imaginary time evolution

Sam McArdle, Tyson Jones, Suguru Endo +3

Imaginary time evolution is a powerful tool for studying quantum systems. While it is possible to simulate with a classical computer, the time and memory requirements generally sca…

quant-ph2017

OpenFermion: The Electronic Structure Package for Quantum Computers

Jarrod R. McClean, Kevin J. Sung, Ian D. Kivlichan +32

Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and…