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Fionn D Malone
Fionn D Malone
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QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...
Journal of Physics: Condensed Matter 30 (19), 195901, 2018
1862018
Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit
T Dornheim, S Groth, T Sjostrom, FD Malone, WMC Foulkes, M Bonitz
Physical Review Letters 117 (15), 156403, 2016
1352016
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
S Groth, T Dornheim, T Sjostrom, FD Malone, WMC Foulkes, M Bonitz
Physical review letters 119 (13), 135001, 2017
1192017
Accurate exchange-correlation energies for the warm dense electron gas
FD Malone, NS Blunt, EW Brown, DKK Lee, JS Spencer, WMC Foulkes, ...
Physical review letters 117 (11), 115701, 2016
812016
Interaction picture density matrix quantum Monte Carlo
FD Malone, NS Blunt, JJ Shepherd, DKK Lee, JS Spencer, WMC Foulkes
The Journal of chemical physics 143 (4), 044116, 2015
682015
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ...
The Journal of chemical physics 152 (17), 174105, 2020
582020
Ab initio quantum Monte Carlo simulation of the warm dense electron gas
T Dornheim, S Groth, FD Malone, T Schoof, T Sjostrom, WMC Foulkes, ...
Physics of Plasmas 24 (5), 056303, 2017
572017
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
JS Spencer, NS Blunt, S Choi, J Etrych, MA Filip, WMC Foulkes, ...
Journal of chemical theory and computation 15 (3), 1728-1742, 2019
372019
Overcoming the memory bottleneck in auxiliary field quantum Monte Carlo simulations with interpolative separable density fitting
FD Malone, S Zhang, MA Morales
Journal of chemical theory and computation 15 (1), 256-264, 2018
292018
Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project
JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, ...
arXiv preprint arXiv:1407.5407, 2014
292014
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model …
J Lee, FD Malone, MA Morales
Journal of chemical theory and computation 16 (5), 3019-3027, 2020
252020
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study
J Lee, MA Morales, FD Malone
The Journal of Chemical Physics 154 (6), 064109, 2021
212021
Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
S Zhang, FD Malone, MA Morales
The Journal of Chemical Physics 149 (16), 164102, 2018
192018
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
J Lee, FD Malone, DR Reichman
The Journal of Chemical Physics 153 (12), 126101, 2020
142020
An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions
J Lee, FD Malone, MA Morales
The Journal of Chemical Physics 151 (6), 064122, 2019
142019
Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units
FD Malone, S Zhang, MA Morales
Journal of Chemical Theory and Computation 16 (7), 4286-4297, 2020
132020
Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans’ Theorem Approach
J Lee, FD Malone, MA Morales, DR Reichman
Journal of Chemical Theory and Computation 17 (6), 3372-3387, 2021
92021
Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids
FD Malone, A Benali, MA Morales, M Caffarel, PRC Kent, L Shulenburger
Physical Review B 102 (16), 161104, 2020
92020
Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set
HR Petras, SK Ramadugu, FD Malone, JJ Shepherd
Journal of chemical theory and computation 16 (2), 1029-1038, 2020
92020
J. Open Res. Software 3, e9 (2015)
JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, ...
9
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