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List of works by Tim Gould

'Diet GMTKN55' offers accelerated benchmarking through a representative subset approach

scientific article published on 01 November 2018

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations. ⬇️

scientific article published in December 2016

Approximately Self-Consistent Ensemble Density Functional Theory: Toward Inclusion of All Correlations

scientific article published on 10 November 2020

Are dispersion corrections accurate outside equilibrium? A case study on benzene.

scientific article

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients.

scientific article published in May 2013

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

scientific article published on 01 September 2019

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions.

scientific article published in February 2018

Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory.

scientific article published in December 2013

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table ⬇️

scientific article published on 15 June 2016

Calculation of dispersion energies ⬇️

scientific article published on 03 January 2012

Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories

scientific article published on 7 November 2017

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

scientific article published on 01 May 2018

Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation.

scientific article published in November 2010

Communication: Beyond the random phase approximation on the cheap: improved correlation energies with the efficient "radial exchange hole" kernel.

scientific article

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3.

scientific article

Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States

scientific article published on 01 July 2019

Dispersion corrections in graphenic systems: a simple and effective model of binding

scientific article

Double excitations in molecules from ensemble density functionals: Theory and approximations

scientific article published in 2021

Electron affinities and ionisation potentials for atoms via "benchmark" tdDFT calculations with and without exchange kernels.

scientific article

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules

scientific article published on 23 September 2020

Faraday cage screening reveals intrinsic aspects of the van der Waals attraction

article published in the Proceedings of the National Academy of Sciences of the United States of America

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster

scientific article published on 13 December 2017

Hierarchical Co3O4@N-Doped Carbon Composite as an Advanced Anode Material for Ultrastable Potassium Storage

scientific article published on 26 March 2020

How polarizabilities and C6 coefficients actually vary with atomic volume ⬇️

scientific article published on 01 August 2016

Locality of correlation in density functional theory. ⬇️

scientific article published on August 2016

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

scientific article published on 12 January 2016

Poisoning density functional theory with benchmark sets of difficult systems

scientific article published in 2022

Polymorphism of bulk boron nitride

scientific article published on 18 January 2019

Quantum continuum mechanics made simple.

scientific article published in May 2012

Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory

scientific article published on 01 November 2019

Self-Interaction-Corrected Random Phase Approximation

scientific article published on 10 March 2021

Single Excitation Energies Obtained from the Ensemble “HOMO–LUMO Gap”: Exact Results and Approximations

scientific article published in 2022

Strong Correlation and Charge Localization in Kohn-Sham Theories with Fractional Orbital Occupations

scientific article published on 29 August 2019

The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional

scientific article published on 01 January 2013

What Makes a Density Functional Approximation Good? Insights from the Left Fukui Function

scientific article

What do we learn from the classical turning surface of the Kohn-Sham potential as electron number is varied continuously?

scientific article published on 01 February 2020

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

scientific article published on 24 January 2020

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