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Malone, Fionn D.
84  Ergebnisse:
Personensuche X
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1

Accurate non-covalent interaction energies on noisy interme..:

Loipersberger, Matthias ; Malone, Fionn D. ; Welden, Alicia R....
Chemical Science.  14 (2023)  13 - p. 3587-3599 , 2023
Link: https://doi.org/10.1039/..
 
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2

Fault-Tolerant Quantum Simulation of Materials Using Bloch ..:

Rubin, Nicholas C. ; Berry, Dominic W. ; Malone, Fionn D....
PRX Quantum.  4 (2023)  4 - p. , 2023
Link: https://doi.org/10.1103/..
 
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3

Towards the simulation of large scale protein–ligand intera..:

Malone, Fionn D. ; Parrish, Robert M. ; Welden, Alicia R....
Chemical Science.  13 (2022)  11 - p. 3094-3108 , 2022
Link: https://doi.org/10.1039/..
 
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4

ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Pr..:

Malone, Fionn D. ; Mahajan, Ankit ; Spencer, James S..
Journal of Chemical Theory and Computation.  19 (2022)  1 - p. 109-121 , 2022
Link: https://doi.org/10.1021/..
 
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5

A phaseless auxiliary-field quantum Monte Carlo perspective..:

Lee, Joonho ; Morales, Miguel A. ; Malone, Fionn D.
The Journal of Chemical Physics.  154 (2021)  6 - p. , 2021
Link: https://doi.org/10.1063/..
 
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6

Spectral Functions from Auxiliary-Field Quantum Monte Carlo..:

Lee, Joonho ; Malone, Fionn D. ; Morales, Miguel A..
Journal of Chemical Theory and Computation.  17 (2021)  6 - p. 3372-3387 , 2021
Link: https://doi.org/10.1021/..
 
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7

Accelerating the convergence of auxiliary-field quantum Mon..:

Morales, Miguel A. ; Malone, Fionn D.
The Journal of Chemical Physics.  153 (2020)  19 - p. , 2020
Link: https://doi.org/10.1063/..
 
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8

The performance of phaseless auxiliary-field quantum Monte ..:

Lee, Joonho ; Malone, Fionn D. ; Reichman, David R.
The Journal of Chemical Physics.  153 (2020)  12 - p. , 2020
Link: https://doi.org/10.1063/..
 
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9

Utilizing Essential Symmetry Breaking in Auxiliary-Field Qu..:

Lee, Joonho ; Malone, Fionn D. ; Morales, Miguel A.
Journal of Chemical Theory and Computation.  16 (2020)  5 - p. 3019-3027 , 2020
Link: https://doi.org/10.1021/..
 
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10

Accelerating Auxiliary-Field Quantum Monte Carlo Simulation..:

Malone, Fionn D. ; Zhang, Shuai ; Morales, Miguel A.
Journal of Chemical Theory and Computation.  16 (2020)  7 - p. 4286-4297 , 2020
Link: https://doi.org/10.1021/..
 
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11

QMCPACK: Advances in the development, efficiency, and appli..:

Kent, P. R. C. ; Annaberdiyev, Abdulgani ; Benali, Anouar...
The Journal of Chemical Physics.  152 (2020)  17 - p. , 2020
Link: https://doi.org/10.1063/..
 
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12

Using Density Matrix Quantum Monte Carlo for Calculating Ex..:

Petras, Hayley R. ; Ramadugu, Sai Kumar ; Malone, Fionn D..
Journal of Chemical Theory and Computation.  16 (2020)  2 - p. 1029-1038 , 2020
Link: https://doi.org/10.1021/..
 
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13

An auxiliary-Field quantum Monte Carlo perspective on the g..:

Lee, Joonho ; Malone, Fionn D. ; Morales, Miguel A.
The Journal of Chemical Physics.  151 (2019)  6 - p. , 2019
Link: https://doi.org/10.1063/..
 
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14

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemi..:

Spencer, James S. ; Blunt, Nick S. ; Choi, Seonghoon...
Journal of Chemical Theory and Computation.  15 (2019)  3 - p. 1728-1742 , 2019
Link: https://doi.org/10.1021/..
 
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15

Overcoming the Memory Bottleneck in Auxiliary Field Quantum..:

Malone, Fionn D. ; Zhang, Shuai ; Morales, Miguel A.
Journal of Chemical Theory and Computation.  15 (2018)  1 - p. 256-264 , 2018
Link: https://doi.org/10.1021/..
 
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