Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies

(2018) Yang Yang et al.   Journal of Physical Chemistry Letters

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

(2017) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

(2017) Kurt R. Brorsen et al.   Journal of Physical Chemistry Letters

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Multicomponent density functional theory embedding formulation

(2016) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

Exact Factorization-Based Density Functional Theory of Electrons and Nuclei

(2016) Ryan Requist et al.   PHYSICAL REVIEW LETTERS

DFT: A Theory Full of Holes?

(2015) Aurora Pribram-Jones et al.   Annual Review of Physical Chemistry

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

(2015) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

(2015) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

(2015) Sharon Hammes-Schiffer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron-nucleus correlation functional for multicomponent density-functional theory

(2014) Taro Udagawa et al.   PHYSICAL REVIEW A

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation

(2013) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

(2012) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach

(2011) Chaehyuk Ko et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach

(2011) Andrew Sirjoosingh et al.   Journal of Chemical Theory and Computation

Properties of the exact universal functional in multicomponent density functional theory

(2009) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A

Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS

Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

(2007) Yutaka Imamura et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY