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physics.chem-ph2025
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…
cond-mat.mtrl-sci2025★ 6 cited
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…