454 citations · 3.6k across the 53 of their papers we have counts for
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Constrained-Path Auxiliary-Field Quantum Monte Carlo for Coupled Electrons and Phonons
Joonho Lee, Shiwei Zhang, David R. Reichman
We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm foll…
A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
Joonho Lee, Miguel A. Morales, Fionn D. Malone
We investigate the viability of the phaseless finite temperature auxiliary field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a…
A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao +2
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable compo…
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…
Even more efficient quantum computations of chemistry through tensor hypercontraction
Joonho Lee, Dominic W. Berry, Craig Gidney +4
We describe quantum circuits with only Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of arbitrary (e.g.,…
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
Joonho Lee, Fionn D. Malone, David R. Reichman
The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-fiel…
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction
Luke W. Bertels, Joonho Lee, Martin Head-Gordon
While CCSD(T) with spin-restricted Hartree-Fock (RHF) orbitals has long been lauded for its ability to accurately describe closed-shell interactions, the performance of CCSD(T) on…
Stochastic Resolution-of-the-Identity Auxiliary-Field Quantum Monte Carlo: Scaling Reduction without Overhead
Joonho Lee, David R. Reichman
We explore the use of the stochastic resolution-of-the-identity (sRI) with the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method. sRI is combined with four existing l…
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C Fullerene and an Iron Porphyrin Model Complex
Joonho Lee, Fionn D. Malone, Miguel A. Morales
We present three distinct examples where phaseless auxiliary-field Quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wavefunction with essent…