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Jacek Dziedzic
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Journal Articles

Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy

Open Access
Jacek Dziedzic, James C. Womack, Rozh Ali, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 224106 (2021)
https://doi.org/10.1063/5.0067781
Published: December 2021
View articletitled, Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
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Includes: Supplementary data
Journal Articles

Electrochemistry from first-principles in the grand canonical ensemble

Open Access
Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024114 (2021)
https://doi.org/10.1063/5.0056514
Published: July 2021
View articletitled, Electrochemistry from first-principles in the grand canonical ensemble
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Journal Articles

Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces

Available to Purchase
Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 124101 (2020)
https://doi.org/10.1063/5.0021210
Published: September 2020
View articletitled, Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
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Journal Articles

The ONETEP linear-scaling density functional theory program

Open Access
Joseph C. A. Prentice, Jolyon Aarons, James C. Womack, Alice E. A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.-M. Dubois, Kevin K. B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, Edward Linscott, David D. O’Regan, Maximillian J. S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, Arash A. Mostofi, Mike C. Payne, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 174111 (2020)
https://doi.org/10.1063/5.0004445
Published: May 2020
View articletitled, The ONETEP linear-scaling density functional theory program
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Journal Articles

Mutually polarizable QM/MM model with in situ optimized localized basis functions

Free
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 074103 (2019)
https://doi.org/10.1063/1.5080384
Published: February 2019
View articletitled, Mutually polarizable QM/MM model with in situ optimized localized basis functions
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Journal Articles

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

Free
Valerio Vitale, Jacek Dziedzic, Alex Albaugh, Anders M. N. Niklasson, Teresa Head-Gordon, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 124115 (2017)
https://doi.org/10.1063/1.4978684
Published: March 2017
View articletitled, Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
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Journal Articles

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

Free
Jacek Dziedzic, Yuezhi Mao, Yihan Shao, Jay Ponder, Teresa Head-Gordon, Martin Head-Gordon, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 124106 (2016)
https://doi.org/10.1063/1.4962909
Published: September 2016
View articletitled, TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
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Includes: Supplementary data
Journal Articles

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

Available to Purchase
Nicholas D. M. Hine, Jacek Dziedzic, Peter D. Haynes, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 204103 (2011)
https://doi.org/10.1063/1.3662863
Published: November 2011
View articletitled, Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
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