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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 7-8: Special Issue in honour of Andreas Savin
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Development and Application of Electronic-Structure Methods

Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory

Bernardo Zuniga-GutierrezDepartamento de Ciencias Computacionales, Universidad de Guadalajara, Guadalajara, MéxicoCorrespondence[email protected]
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Andreas M. KösterDepartamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, México D.F., MéxicoView further author information
Pages 1026-1035 | Received 01 Oct 2015, Accepted 19 Nov 2015, Published online: 21 Dec 2015

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Rogelio Isaac Delgado-Venegas, Patrizia Calaminici & Andreas M. Köster. (2019) Mixed second and third energy derivatives from auxiliary density perturbation theory. Molecular Physics 117:9-12, pages 1367-1380.
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Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P. Bauman, Eric J. Bylaska, Niranjan Govind, Jeff R. Hammond, Karol Kowalski, Alexander Kunitsa, Ajay Panyala, Bo Peng, John J. Rehr, Huajing Song, Sergei Tretiak, Marat Valiev & Fernando D. Vila. (2023) NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation 19:20, pages 7077-7096.
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R. Flores-Moreno, J.A. Flores-Ramos, J. Valdez-Ruvalcaba & P.D. Astudillo-Sánchez. 2023. Chemical Reactivity. Chemical Reactivity 433 464 .
Jesús N. Pedroza-Montero, Patrizia Calaminici & Andreas M. Köster. (2022) First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES. Theoretical Chemistry Accounts 141:2.
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Roberto Flores-Moreno, Sara A. Cortes-Llamas, Kayim Pineda-Urbina, Victor M. Medel & Gururaj Kudur Jayaprakash. (2021) Analytic Alchemical Derivatives for the Analysis of Differential Acidity Assisted by the h Function . The Journal of Physical Chemistry A 125:48, pages 10463-10474.
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Daniel Mejia-Rodriguez & S. B. Trickey. (2018) Deorbitalized meta-GGA exchange-correlation functionals in solids. Physical Review B 98:11.
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Michael Böckers & Johannes Neugebauer. (2018) Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory. The Journal of Chemical Physics 149:7.
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Alyssa V. Bienvenu & Gerald Knizia. (2018) Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation. Journal of Chemical Theory and Computation 14:3, pages 1297-1303.
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Rogelio Isaac Delgado-Venegas, Daniel Mejía-Rodríguez, Roberto Flores-Moreno, Patrizia Calaminici & Andreas M. Köster. (2016) Analytic second derivatives from auxiliary density perturbation theory. The Journal of Chemical Physics 145:22.
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