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Theoretical and Computational Chemistry

Working Paper

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Konstantin Komarov, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 14 August 2023

169

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1

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Theoretical and Computational Chemistry

Working Paper

Asymptotic Behavior of the Exchange-Correlation Energy Density and the Kohn-Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

Eli Kraisler

Version 1 posted 01 October 2019

914

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Theoretical and Computational Chemistry

Working Paper

Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder

Toni M. Maier

Version 1 posted 27 March 2023

284

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Spin-State Dependence of Exchange-Correlation Holes

Julia Brüggemann, Christoph R. Jacob

Version 3 posted 11 June 2020

1,149

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Theoretical and Computational Chemistry

Working Paper

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

S. Giarrusso, Paola Gori-Giorgi

Version 1 posted 20 November 2019

560

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Physical Chemistry

Working Paper

Assessing the Accuracy of the SCAN Functional for Water Through a Many-Body Analysis of the Adiabatic Connection Formula

Eleftherios Lambros, Jie Hu, Francesco Paesani, Paesani Lab

Version 2 posted 15 March 2021

384

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Theoretical and Computational Chemistry

Working Paper

Combining Real-Space and Local Range Separation – The MH24 Locally Range-Separated Local Hybrid Functional

Toni M. Maier

Version 1 posted 15 July 2024

47

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Refine Search

7 results in Exchange-Correlation Functionals in Keywords: Exchange-Correlation Functionals

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Asymptotic Behavior of the Exchange-Correlation Energy Density and the Kohn-Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder

Spin-State Dependence of Exchange-Correlation Holes

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

Assessing the Accuracy of the SCAN Functional for Water Through a Many-Body Analysis of the Adiabatic Connection Formula

Combining Real-Space and Local Range Separation – The MH24 Locally Range-Separated Local Hybrid Functional

7 results in Keywords: Exchange-Correlation Functionals