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F

Fionn D. Malone

united states department of energy (doe)

20H-index
62Paper Count
2.7KCitation Count
Published Papers 16
Publication Date
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Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-10-25
err1
PREAI
errJiang, Tong; Baumgarten, Moritz K. A.; Loos, Pierre-Francois; Mahajan, Ankit; Scemama, Anthony; Ung, Shu Fay; Zhang, Jinghong; Malone, Fionn D.; Lee, Joonho
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Quantum computation of stopping power for inertial fusion target design
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2024-05-31
err2
errOAAI
errRubin, Nicholas C.; Berry, Dominic W.; Kononov, Alina; Malone, Fionn D.; Khattar, Tanuj; White, Alec; Lee, Joonho; Neven, Hartmut; Babbush, Ryan; Baczewski, Andrew D.
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Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals
errPRX QUANTUM
IF11
err2023-10-06
err11
errOAAI
errRubin, Nicholas C.; Berry, Dominic W.; Malone, Fionn D.; White, Alec F.; Khattar, Tanuj; DePrince, A. Eugene; Sicolo, Sabrina; Kuehn, Michael; Kaicher, Michael; Lee, Joonho; Babbush, Ryan
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Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err7
errOAAI
errLoipersberger, Matthias; Malone, Fionn D.; Welden, Alicia R.; Parrish, Robert M.; Fox, Thomas; Degroote, Matthias; Kyoseva, Elica; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-12-12
err11
PREAI
errMalone, Fionn D.; Mahajan, Ankit; Spencer, James S.; Lee, Joonho
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Towards the simulation of large scale protein-ligand interactions on NISQ-era quantum computers
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err18
errOAAI
errMalone, Fionn D.; Parrish, Robert M.; Welden, Alicia R.; Fox, Thomas; Degroote, Matthias; Kyoseva, Elica; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-05-13
err13
errOAAI
errLee, Joonho; Malone, Fionn D.; Morales, Miguel A.; Reichman, David R.
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Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids
errPHYSICAL REVIEW B
IF3.7
err2020-10-07
err22
errOAAI
errMalone, Fionn D.; Benali, Anouar; Morales, Miguel A.; Caffarel, Michel; Kent, Paul R. C.; Shulenburger, Luke
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The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-09-22
err22
errOAAI
errLee, Joonho; Malone, Fionn D.; Reichman, David R.
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errSave
Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-05-21
err23
errOAAI
errMalone, Fionn D.; Zhang, Shuai; Morales, Miguel A.
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errSave
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-04
err109
errOAAI
errKent, P. R. C.; Annaberdiyev, Abdulgani; Benali, Anouar; Bennett, M. Chandler; Borda, Edgar Josue Landinez; Doak, Peter; Hao, Hongxia; Jordan, Kenneth D.; Krogel, Jaron T.; Kylanpaa, Ilkka; Lee, Joonho; Luo, Ye; Malone, Fionn D.; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Reboredo, Fernando A.; Rubenstein, Brenda; Saritas, Kayahan; Upadhyay, Shiv; Wang, Guangming; Zhang, Shuai; Zhao, Luning
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Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-04-13
err41
errOAAI
errLee, Joonho; Malone, Fionn D.; Morales, Miguel A.
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errSave
Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-01-16
err14
errOAAI
errPetras, Hayley R.; Ramadugu, Sai Kumar; Malone, Fionn D.; Shepherd, James J.
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errSave
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-01-25
err43
errOAAI
errSpencer, James S.; Blunt, Nick S.; Choi, Seonhoon; Etrych, Jiri; Filip, Maria-Andreea; Foulkes, W. M. C.; Franklin, Ruth S. T.; Handley, Will J.; Malone, Fionn D.; Neufeld, Verena A.; Di Remigio, Roberto; Rogers, Thomas W.; Scott, Charles J. C.; Shepherd, James J.; Vigor, William A.; Weston, Joseph; Xu, RuQing; Thom, Alex J. W.
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Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-12-19
err47
errOAAI
errMalone, Fionn D.; Zhang, Shuai; Morales, Miguel A.
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errSave
Interaction picture density matrix quantum Monte Carlo
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-07-29
err76
errOAAI
errMalone, Fionn D.; Blunt, N. S.; Shepherd, James J.; Lee, D. K. K.; Spencer, J. S.; Foulkes, W. M. C.
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Research Directions

No research directions
Co-authors
Cooperation Journals
K
Kenneth D. Jordan
H-index: 79 · Papers: 511
D
David R. Reichman
H-index: 74 · Papers: 353
P
Paul R. C. Kent
H-index: 63 · Papers: 368
H
Hartmut Neven
H-index: 57 · Papers: 181
R
Ryan Babbush
H-index: 54 · Papers: 186
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