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Towards understanding the driving forces of the formation of multicomponent compounds: The case of complex oxides
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204106 (2025)
Published: May 2025
Journal Articles
Ab initio extended Hubbard model of short polyenes for efficient quantum computing
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 084303 (2024)
Published: August 2024
Journal Articles
Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 024111 (2024)
Published: July 2024
Journal Articles
Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 214117 (2024)
Published: June 2024
Journal Articles
First-principles definition of ionicity and covalency in molecules and solids
Available to PurchaseVladimir 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)
Published: April 2024
Journal Articles
Theory of moment propagation for quantum dynamics in single-particle description
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 064113 (2024)
Published: February 2024
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 094116 (2023)
Published: September 2023
Journal Articles
Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 144105 (2023)
Published: April 2023
Includes: Supplementary data
Journal Articles
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 184112 (2022)
Published: May 2022
Includes: Supplementary data
Journal Articles
Universality of the Förster’s model for resonant exciton transfer in ensembles of nanocrystals
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 164301 (2022)
Published: April 2022
Journal Articles
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 154116 (2022)
Published: April 2022
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 155, 244103 (2021)
Published: December 2021
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 155, 224106 (2021)
Published: December 2021
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 155, 134116 (2021)
Published: October 2021
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 154, 104121 (2021)
Published: March 2021
Journal Articles
Population analysis with Wannier orbitals
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 154, 104111 (2021)
Published: March 2021
Journal Articles
Transferability of self-energy correction in tight-binding basis constructed from first principles
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 153, 144103 (2020)
Published: October 2020
Journal Articles
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)
Published: May 2020
Journal Articles
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)
Published: May 2020
Journal Articles
Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)]
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 151, 139901 (2019)
Published: October 2019
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