42 citations · 161 across the 11 of their papers we have counts for
7 papers · 1 filter
Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
Hieu Q. Dinh, Adam Rettig, Xintian Feng +1
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range co…
Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
Anton Z. Ni, Adam Rettig, Joonho Lee
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approa…
A New View on Density Corrected DFT: Can One Get a Better Answer for a Good Reason?
Devin J. Hernandez, Adam Rettig, Martin Head-Gordon
Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). D…
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit
Joonho Lee, Adam Rettig, Xintian Feng +2
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Wi…
Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals
Adam Rettig, Diptarka Hait, Luke W. Bertels +1
The practical utility of Møller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularize…
Beyond the Coulson-Fischer point: Characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used clas…
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of sig…