61 citations · 394 across the 19 of their papers we have counts for
19 papers
Correlated Dynamics in Aqueous Proton Diffusion
Sean A. Fischer, Brett I. Dunlap, Daniel Gunlycke
The aqueous proton displays an anomalously large diffusion coefficient that is up to 7 times that of similarly sized cations. There is general consensus that the proton achieves it…
General degeneracy in density functional perturbation theory
Mark C. Palenik, Brett I. Dunlap
Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fu…
Degenerate Density Perturbation Theory
Mark C. Palenik, Brett I. Dunlap
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the…
Energy Continuity in Degenerate Density Functional Perturbation Theory
Mark C. Palenik, Brett I. Dunlap
Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable ma…
Variationally fitting the total electron-electron interaction
Brett I Dunlap, Mark C Palenik
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular,…
The Variationally Fitted Electron-Electron Potential
Brett I Dunlap, Mark C Palenik
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire…