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Journal Articles

Self-interaction and transport of solvated electrons in molten salts

Paolo Pegolo, Stefano Baroni, Federico Grasselli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094116 (2023)
https://doi.org/10.1063/5.0169474
Published: September 2023
View article titled, Self-interaction and transport of solvated electrons in molten salts
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Journal Articles

Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook

Guorong Weng, Rushil Mallarapu, Vojtěch Vlček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144105 (2023)
https://doi.org/10.1063/5.0139117
Published: April 2023
View article titled, Embedding vertex corrections in <em>GW</em> self-energy: Theory, implementation, and outlook
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Includes: Supplementary data
Journal Articles

Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry

Akash Bajaj, Chenru Duan, Aditya Nandy, Michael G. Taylor, Heather J. Kulik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184112 (2022)
https://doi.org/10.1063/5.0089460
Published: May 2022
View article titled, Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
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Includes: Supplementary data
Journal Articles

Universality of the Förster’s model for resonant exciton transfer in ensembles of nanocrystals

G. M. Maksimova, V. A. Burdov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164301 (2022)
https://doi.org/10.1063/5.0085355
Published: April 2022
View article titled, Universality of the Förster’s model for resonant exciton transfer in ensembles of nanocrystals
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Journal Articles

Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model

Hua Xie, Xiaoliang Xu, Linjun Wang, Wei Zhuang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154116 (2022)
https://doi.org/10.1063/5.0085759
Published: April 2022
View article titled, Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model
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Journal Articles

Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride

Tobias Schäfer, Alejandro Gallo, Andreas Irmler, Felix Hummel, Andreas Grüneis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244103 (2021)
https://doi.org/10.1063/5.0074936
Published: December 2021
View article titled, Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride
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Includes: Supplementary data
Journal Articles

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

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 article titled, 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

Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory

Lukas Schreder, Sandra Luber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 134116 (2021)
https://doi.org/10.1063/5.0058793
Published: October 2021
View article titled, Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory
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Includes: Supplementary data
Journal Articles

Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach

Edward Ditler, Chandan Kumar, Sandra Luber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104121 (2021)
https://doi.org/10.1063/5.0041056
Published: March 2021
View article titled, Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach
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Journal Articles

Population analysis with Wannier orbitals

Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, Manish Jain
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104111 (2021)
https://doi.org/10.1063/5.0032605
Published: March 2021
View article titled, Population analysis with Wannier orbitals
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Journal Articles

Transferability of self-energy correction in tight-binding basis constructed from first principles

Manoar Hossain, Joydeep Bhattacharjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 144103 (2020)
https://doi.org/10.1063/5.0025653
Published: October 2020
View article titled, Transferability of self-energy correction in tight-binding basis constructed from first principles
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Journal Articles

Siesta: Recent developments and applications

Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, Javier Junquera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 204108 (2020)
https://doi.org/10.1063/5.0005077
Published: May 2020
View article titled, S<sc>iesta</sc>: Recent developments and applications
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Journal Articles

The ONETEP linear-scaling density functional theory program

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 article titled, The <sc>ONETEP</sc> linear-scaling density functional theory program
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Journal Articles

Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)]

Dillon C. Yost, Yi Yao, Yosuke Kanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 139901 (2019)
https://doi.org/10.1063/1.5124803
Published: October 2019
View article titled, Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)]
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Journal Articles

Propagation of maximally localized Wannier functions in real-time TDDFT

Dillon C. Yost, Yi Yao, Yosuke Kanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 194113 (2019)
https://doi.org/10.1063/1.5095631
Published: May 2019
View article titled, Propagation of maximally localized Wannier functions in real-time TDDFT
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Includes: Supplementary data
Journal Articles

van der Waals interactions in DFT using Wannier functions without empirical parameters

Pier Luigi Silvestrelli, Alberto Ambrosetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 164109 (2019)
https://doi.org/10.1063/1.5093125
Published: April 2019
View article titled, van der Waals interactions in DFT using Wannier functions without empirical parameters
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Journal Articles

Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2

Evelyne Lampin, Assil Bouzid, Guido Ori, Mauro Boero, Carlo Massobrio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 044504 (2017)
https://doi.org/10.1063/1.4986166
Published: July 2017
View article titled, Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe<sub>2</sub>
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Journal Articles

Hydrogen bonding characterization in water and small molecules

Pier Luigi Silvestrelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 244315 (2017)
https://doi.org/10.1063/1.4990504
Published: June 2017
View article titled, Hydrogen bonding characterization in water and small molecules
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Journal Articles

Localized diabatization applied to excitons in molecular crystals

Zuxin Jin, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 244110 (2017)
https://doi.org/10.1063/1.4986952
Published: June 2017
View article titled, Localized diabatization applied to excitons in molecular crystals
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Journal Articles

Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters

Oier Arcelus, Nicolas Suaud, Nebil A. Katcho, Javier Carrasco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 184301 (2017)
https://doi.org/10.1063/1.4982891
Published: May 2017
View article titled, Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters
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Includes: Supplementary data