List of works - Kieron Burke

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

Accurate Rydberg excitations from the local density approximation

scientific article published on 29 December 2003

Accurate double excitations from ensemble density functional calculations

scientific article published on 01 October 2018

Adiabatic connection for strictly correlated electrons

scientific article

Almost exact exchange at almost no computational cost in electronic structure

article by Peter Elliott et al published 27 August 2015 in Physical Review A

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes.

scientific article published on 3 April 2018

Bethe Ansatz Approach to the Kondo Effect within Density-Functional Theory ⬇️

scientific article published on 07 February 2012

Bypassing the Kohn-Sham equations with machine learning

scientific article published on 11 October 2017

Calculation and interpretation of classical turning surfaces in solids

scientific article published in February 2021

Can exact conditions improve machine-learned density functionals?

scientific article published on 01 June 2018

Can optimized effective potentials be determined uniquely?

scientific article published on 22 July 2001

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Charge transfer in partition theory

scientific article published in March 2009

Communication: Avoiding unbound anions in density functional calculations

scientific article published on 01 May 2011

Communication: Ionization potentials in the limit of large atomic number.

scientific article

Communication: Testing and using the Lewin-Lieb bounds in density functional theory ⬇️

scientific article

Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density

scientific article

Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System

scientific article published on 25 November 2020

Continuum states from time-dependent density functional theory

scientific article published on 01 April 2005

Correction to "Halogen and Chalcogen Binding Dominated by Density-Driven Errors"

scientific article published on 10 September 2020

Corrections to Thomas-Fermi densities at turning points and beyond ⬇️

scientific article published on 04 February 2015

DFT in a nutshell

DFT: A Theory Full of Holes? ⬇️

scientific article published on April 2015

Density Functional Analysis: The Theory of Density-Corrected DFT

scientific article published on 19 November 2019

Density Functional Partition Theory with Fractional Occupations

scientific article

Density Sensitivity of Empirical Functionals

scientific article published on 07 January 2021

Density functional theory of the electrical conductivity of molecular devices

scientific article published on 13 April 2005

Density-Corrected DFT Explained: Questions and Answers

scientific article published on 20 January 2022

Deriving approximate functionals with asymptotics

scientific article published on 21 September 2020

Deriving uniform semiclassical approximations for one-dimensional fermionic systems

scientific article published on 01 May 2018

Design of a grating-based thin-film filter for broadband spectropolarimetry

scientific article published in November 2003

Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory.

scientific article published on 21 July 2017

Distributions and averages of electron density parameters: Explaining the effects of gradient corrections

scientific article published on 22 June 1997

Double excitations within time-dependent density functional theory linear response

scientific article published in April 2004

Effect of Cusps in Time-Dependent Quantum Mechanics ⬇️

scientific article published on 09 February 2012

Electronic Structure via Potential Functional Approximations

scientific article published in Physical Review Letters

Erratum: Generalized gradient approximation for the exchange-correlation hole of a many-electron system [Phys. Rev. B54, 16 533 (1996)]

scientific article published on 15 June 1998

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

scientific article published on 22 January 2009

Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation

scientific article published on 01 July 2004

Excitations and benchmark ensemble density functional theory for two electrons. ⬇️

scientific article

Finding density functionals with machine learning

scientific article published on 19 June 2012

Fitting a round peg into a round hole: Asymptotically correcting the generalized gradient approximation for correlation

scientific article published on 01 August 2018

Gedanken densities and exact constraints in density functional theory.

scientific article published in May 2014

Generalized Gradient Approximation Made Simple

scientific article

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

scientific article published on 17 February 1997

Guaranteed convergence of the Kohn-Sham equations

scientific article published on 28 August 2013

Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry

scientific article published on 01 June 2018

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

scientific article published on 08 January 2019

Improved DFT Potential Energy Surfaces via Improved Densities

scientific article published on 10 September 2015

Ions in solution: density corrected density functional theory (DC-DFT). ⬇️

scientific article

Leading correction to the local density approximation of the kinetic energy in one dimension

scientific article published on 01 February 2020

Locality of correlation in density functional theory. ⬇️

scientific article published on August 2016

Long‐range asymptotic behavior of ground‐state wave functions, one‐matrices, and pair densities

scientific article published on 15 August 1996

MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory

scientific article published on 07 May 2020

Measuring density-driven errors using Kohn-Sham inversion

scientific article published on 15 July 2020

Memory in time-dependent density functional theory

scientific article published on 19 June 2002

Must Kohn-Sham oscillator strengths be accurate at threshold?

scientific article published in September 2009

New approaches to study excited states in density functional theory: general discussion

scientific article published on 27 November 2020

New density-functional approximations and beyond: general discussion

scientific article published on 24 November 2020

Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

article

Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences

scientific article published on 22 January 1998

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory

scientific article published on 01 August 2012

Orbital-free bond breaking via machine learning

scientific article published in December 2013

Partition theory: a very simple illustration

scientific article published on 01 December 2007

Perdew et al. Reply:

scientific article published on 5 December 2008

Perspective on density functional theory

scientific article published in April 2012

Potential functionals versus density functionals

article

Quantifying Density Errors in DFT

scientific article published on 25 October 2018

Quantifying and Understanding Errors in Molecular Geometries

scientific article published on 10 November 2020

Quantum chemical accuracy from density functional approximations via machine learning

scientific article published on 16 October 2020

Rationale for mixing exact exchange with density functional approximations

scientific article (publication date: 8 December 1996)

Reference electronic structure calculations in one dimension

scientific article published on 17 May 2012

Relations between coordinate and potential scaling in the high-density limit

scientific article published on 01 April 2005

Relevance of the slowly varying electron gas to atoms, molecules, and solids

scientific article published on 30 November 2006

Restoring the density-gradient expansion for exchange in solids and surfaces.

scientific article published on 4 April 2008

Retrospective on a decade of machine learning for chemical discovery

scientific article published on 29 September 2020

Rydberg transition frequencies from the local density approximation

scientific article published on 12 October 2005

Self-interaction errors in density-functional calculations of electronic transport

scientific article published on 29 September 2005

Semiclassical origins of density functionals

scientific article published on 27 June 2008

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

scientific article published on 01 August 2020

Special Issue in Honor of John P. Perdew for His 65th Birthday

scientific article published on 01 April 2009

The Importance of Being Inconsistent ⬇️

scientific article

The adiabatic connection method: a non-empirical hybrid

scientific article published in January 1997

The quantum defect: the true measure of time-dependent density-functional results for atoms

scientific article published on 01 March 2006

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem ⬇️

scientific article published on 8 June 2016

Time-dependent density functional calculation of e-H scattering

scientific article published on 26 July 2007

Time-dependent density functional theory of high excitations: to infinity, and beyond

scientific article published on 13 March 2009

Time-dependent density functional theory: past, present, and future.

scientific article

Understanding and reducing errors in density functional calculations

scientific article published on 15 August 2013

Understanding band gaps of solids in generalized Kohn-Sham theory

scientific article published on 6 March 2017

Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

article

Understanding machine-learned density functionals

article

Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights

scientific article published in 1998

Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging

scientific article published on 8 September 1998

List of works by Kieron Burke

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

Accurate Rydberg excitations from the local density approximation

Accurate double excitations from ensemble density functional calculations

Adiabatic connection for strictly correlated electrons

Almost exact exchange at almost no computational cost in electronic structure

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes.

Bethe Ansatz Approach to the Kondo Effect within Density-Functional Theory ⬇️

Bypassing the Kohn-Sham equations with machine learning

Calculation and interpretation of classical turning surfaces in solids

Can exact conditions improve machine-learned density functionals?

Can optimized effective potentials be determined uniquely?

Challenges for large scale simulation: general discussion

Charge transfer in partition theory

Communication: Avoiding unbound anions in density functional calculations

Communication: Ionization potentials in the limit of large atomic number.

Communication: Testing and using the Lewin-Lieb bounds in density functional theory ⬇️

Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density

Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System

Continuum states from time-dependent density functional theory

Correction to "Halogen and Chalcogen Binding Dominated by Density-Driven Errors"

Corrections to Thomas-Fermi densities at turning points and beyond ⬇️

DFT in a nutshell

DFT: A Theory Full of Holes? ⬇️

Density Functional Analysis: The Theory of Density-Corrected DFT

Density Functional Partition Theory with Fractional Occupations

Density Sensitivity of Empirical Functionals

Density functional theory of the electrical conductivity of molecular devices

Density-Corrected DFT Explained: Questions and Answers

Deriving approximate functionals with asymptotics

Deriving uniform semiclassical approximations for one-dimensional fermionic systems

Design of a grating-based thin-film filter for broadband spectropolarimetry

Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory.

Distributions and averages of electron density parameters: Explaining the effects of gradient corrections

Double excitations within time-dependent density functional theory linear response

Effect of Cusps in Time-Dependent Quantum Mechanics ⬇️

Electronic Structure via Potential Functional Approximations

Erratum: Generalized gradient approximation for the exchange-correlation hole of a many-electron system [Phys. Rev. B54, 16 533 (1996)]

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation

Excitations and benchmark ensemble density functional theory for two electrons. ⬇️

Finding density functionals with machine learning

Fitting a round peg into a round hole: Asymptotically correcting the generalized gradient approximation for correlation

Gedanken densities and exact constraints in density functional theory.

Generalized Gradient Approximation Made Simple

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

Guaranteed convergence of the Kohn-Sham equations

Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

Improved DFT Potential Energy Surfaces via Improved Densities

Ions in solution: density corrected density functional theory (DC-DFT). ⬇️

Leading correction to the local density approximation of the kinetic energy in one dimension

Locality of correlation in density functional theory. ⬇️

Long‐range asymptotic behavior of ground‐state wave functions, one‐matrices, and pair densities

MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory

Measuring density-driven errors using Kohn-Sham inversion

Memory in time-dependent density functional theory

Must Kohn-Sham oscillator strengths be accurate at threshold?

New approaches to study excited states in density functional theory: general discussion

New density-functional approximations and beyond: general discussion

Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory

Orbital-free bond breaking via machine learning

Partition theory: a very simple illustration

Perdew et al. Reply:

Perspective on density functional theory

Potential functionals versus density functionals

Quantifying Density Errors in DFT

Quantifying and Understanding Errors in Molecular Geometries

Quantum chemical accuracy from density functional approximations via machine learning

Rationale for mixing exact exchange with density functional approximations

Reference electronic structure calculations in one dimension

Relations between coordinate and potential scaling in the high-density limit

Relevance of the slowly varying electron gas to atoms, molecules, and solids

Restoring the density-gradient expansion for exchange in solids and surfaces.

Retrospective on a decade of machine learning for chemical discovery

Rydberg transition frequencies from the local density approximation

Self-interaction errors in density-functional calculations of electronic transport

Semiclassical origins of density functionals