Multi-GPU RI-HF Energies and Analytic Gradients─ Toward High-Throughput Ab Initio Molecular Dynamics
This article presents an optimized algorithm and implementation for calculating resolution-of-
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids
In periodic systems, the Hartree–Fock (HF) exchange energy exhibits the slowest
convergence of all HF energy components as the system size approaches the …
convergence of all HF energy components as the system size approaches the …
The role of the exact Hartree–Fock exchange in the investigation of defects in crystalline systems
A Platonenko, F Gentile, KE El-Kelany… - Physical Chemistry …, 2024 - pubs.rsc.org
The role of the exact Hartree–Fock (HF) exchange in determining the band gap and other
properties of defects in crystalline solids is investigated. Two defects in diamond, VHd1 and …
properties of defects in crystalline solids is investigated. Two defects in diamond, VHd1 and …
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio
electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing …
electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing …
Multi-GPU RI-HF Energies and Analytic Gradients--Towards High Throughput\textit {Ab Initio} Molecular Dynamics
This article presents an optimized algorithm and implementation for calculating resolution-of-
the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics …
the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics …
Condensed-Phase Quantum Chemistry
Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to the more advanced and sophisticated numerical techniques and computing power …
to the more advanced and sophisticated numerical techniques and computing power …