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Theoretical and Computational Chemistry

Working Paper

Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

Tim Gould, Stefano Pittalis, Julien Toulouse, Eli Kraisler, Leeor Kronik

Version 2 posted 23 August 2019

1,147

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Theoretical and Computational Chemistry

Working Paper

Detection and correction of delocalization errors for electron- and hole-polarons using density-corrected DFT

Bhaskar Rana, Marc Coons, John Herbert

Version 1 posted 22 April 2022

519

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Physical Chemistry

Working Paper

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, Steven Swee, Jie Hu, Francesco Paesani, Paesani Lab

Version 1 posted 02 June 2021

476

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Theoretical and Computational Chemistry

Working Paper

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, Francesco Paesani

Version 1 posted 17 January 2022

509

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2

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Theoretical and Computational Chemistry

Working Paper

Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals

Saswata Dasgupta, Etienne Palos, Yuanhui Pan, Francesco Paesani

Version 1 posted 17 August 2023

304

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Theoretical and Computational Chemistry

Working Paper

Hidden Hemibonding in the Aqueous Hydroxl Radical

Bhaskar Rana, John Herbert

Version 1 posted 15 July 2021

274

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Physical Chemistry

Working Paper

Role of Hemibonding in the Structure and Ultraviolet Spectroscopy of the Aqueous Hydroxyl Radical

Bhaskar Rana, John Herbert

Version 1 posted 06 October 2020

456

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Theoretical and Computational Chemistry

Working Paper

Correcting pi-delocalization errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

Bhaskar Rana, Gregory Beran, John Herbert

Version 1 posted 27 September 2022

430

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Theoretical and Computational Chemistry

Working Paper

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

Etienne Palos, Alessandro Caruso, Francesco Paesani

Version 3 posted 02 November 2023

438

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Theoretical and Computational Chemistry

Working Paper

Delocalization error poisons the density-functional many-body expansion

Dustin Broderick, John Herbert

Version 2 posted 09 October 2024

368

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Refine Search

11 results in self-interaction error in Keywords: self-interaction error

Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

Detection and correction of delocalization errors for electron- and hole-polarons using density-corrected DFT

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals

Hidden Hemibonding in the Aqueous Hydroxl Radical

Role of Hemibonding in the Structure and Ultraviolet Spectroscopy of the Aqueous Hydroxyl Radical

Correcting pi-delocalization errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

Delocalization error poisons the density-functional many-body expansion

11 results in Keywords: self-interaction error