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Journal Articles

Towards understanding the driving forces of the formation of multicomponent compounds: The case of complex oxides

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Dmitry Y. Novoselov, Dmitry M. Korotin, Mary A. Mazannikova, Vladimir I. Anisimov, Artem R. Oganov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204106 (2025)
https://doi.org/10.1063/5.0261492
Published: May 2025
View articletitled, Towards understanding the driving forces of the formation of multicomponent compounds: The case of complex oxides
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Ab initio extended Hubbard model of short polyenes for efficient quantum computing

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Yuichiro Yoshida, Nayuta Takemori, Wataru Mizukami
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084303 (2024)
https://doi.org/10.1063/5.0213525
Published: August 2024
View articletitled, Ab initio extended Hubbard model of short polyenes for efficient quantum computing
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Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT

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Christopher Shepard, Ruiyi Zhou, John Bost, Thomas E. Carney, Yi Yao, Yosuke Kanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024111 (2024)
https://doi.org/10.1063/5.0211238
Published: July 2024
View articletitled, Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT
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Journal Articles

Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory

Open Access
Lukas Schreder, Sandra Luber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214117 (2024)
https://doi.org/10.1063/5.0203442
Published: June 2024
View articletitled, Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory
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Journal Articles

First-principles definition of ionicity and covalency in molecules and solids

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Vladimir I. Anisimov, Artem R. Oganov, Dmitry M. Korotin, Dmitry Y. Novoselov, Alexey O. Shorikov, Alexander S. Belozerov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144113 (2024)
https://doi.org/10.1063/5.0202481
Published: April 2024
View articletitled, First-principles definition of ionicity and covalency in molecules and solids
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Theory of moment propagation for quantum dynamics in single-particle description

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Nicholas J. Boyer, Christopher Shepard, Ruiyi Zhou, Jianhang Xu, Yosuke Kanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064113 (2024)
https://doi.org/10.1063/5.0174669
Published: February 2024
View articletitled, Theory of moment propagation for quantum dynamics in single-particle description
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Self-interaction and transport of solvated electrons in molten salts

Open Access
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 articletitled, Self-interaction and transport of solvated electrons in molten salts
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Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook

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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 articletitled, Embedding vertex corrections in GW 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

Open Access
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 articletitled, 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

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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 articletitled, 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

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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 articletitled, 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

Open Access
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 articletitled, 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

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

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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, Population analysis with Wannier orbitals
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Journal Articles

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

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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 articletitled, Transferability of self-energy correction in tight-binding basis constructed from first principles
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Journal Articles

Siesta: Recent developments and applications

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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 articletitled, Siesta: Recent developments and applications
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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

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

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