42 citations · 161 across the 11 of their papers we have counts for
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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…
Regularized Perturbation Theory for Ab initio Solids
Meng-Fu Chen, Jinghong Zhang, Hieu Q. Dinh +2
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narro…
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…