A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules
S Lehtola - International Journal of Quantum Chemistry, 2019 - Wiley Online Library
The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …
opportunities and challenges of such studies. The most commonly used approach for all …
Study of Li adsorption on graphdiyne using hybrid DFT calculations
Promising applications of graphdiyne have often been initiated by theoretical predictions
especially using DFT known as the most powerful first-principles electronic structure …
especially using DFT known as the most powerful first-principles electronic structure …
[HTML][HTML] ACE-Molecule: An open-source real-space quantum chemistry package
ACE-Molecule (advanced computational engine for molecules) is a real-space quantum
chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a …
chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a …
[PDF][PDF] Efficient hybrid density functional calculations in real-space numerical grid methods
WY Kim - 10th Triennial Congress of the International Society for …, 2019 - istcp-2019.org
Density functional theory (DFT) has been an essential tool for electronic structure
calculations in various fields. In particular, its hybrid method including the Hartree–Fock (HF) …
calculations in various fields. In particular, its hybrid method including the Hartree–Fock (HF) …