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Theoretical and Computational Chemistry

Working Paper

Exact Generalized Kohn-Sham Theory for Hybrid Functionals

Rachel Garrick, Amir Natan, Tim Gould, Leeor Kronik

Version 3 posted 31 March 2020

1,705

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1

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Theoretical and Computational Chemistry

Working Paper

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

Stefan Vuckovic, Tim Gould

Version 1 posted 27 August 2019

666

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Version 1 posted 01 February 2018

1,032

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Theoretical and Computational Chemistry

Working Paper

Strong Correlation and Charge Localization in Kohn-Sham Theories with Fractional Orbital Occupations: The Role of the Potential

Maria Hellgren, Tim Gould

Version 2 posted 22 August 2019

1,059

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Theoretical and Computational Chemistry

Working Paper

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Tim Gould, Stefano Pittalis

Version 1 posted 11 October 2019

443

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Theoretical and Computational Chemistry

Working Paper

Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

Tim Gould, Leeor Kronik

Version 3 posted 27 January 2021

873

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Theoretical and Computational Chemistry

Working Paper

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

Tim Gould

Version 2 posted 05 September 2018

733

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Energy

Working Paper

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim

Version 2 posted 11 September 2019

1,166

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Theoretical and Computational Chemistry

Working Paper

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Tim Gould, Benjamin Libereles, John P. Perdew

Version 2 posted 18 December 2019

744

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Theoretical and Computational Chemistry

Working Paper

Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene

Tim Gould, Erin R. Johnson, Sherif Abdulkader Tawfik

Version 1 posted 23 February 2018

951

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28 results in TIm Gould in Authors: TIm Gould

Exact Generalized Kohn-Sham Theory for Hybrid Functionals

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Strong Correlation and Charge Localization in Kohn-Sham Theories with Fractional Orbital Occupations: The Role of the Potential

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene

28 results in Authors: TIm Gould