Electronic structure calculations, such as in the Hartree–Fock or Kohn–Sham density
functional approach, require an initial guess for the molecular orbitals. The quality of the …

Promising applications of graphdiyne have often been initiated by theoretical predictions
especially using DFT known as the most powerful first-principles electronic structure …

The balance between cost-effective and sufficiently accurate methods represents the
proverbial “promised land” for quantum chemistry calculations. The burden thus falls upon …

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) …

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 …

A new multilevel approach is presented to the initial guess for self‐consistent field (SCF)
calculations, which combines the superposition of atomic densities (SAD) procedure and the …

Recent advance in high performance computing (HPC) resources has opened the possibility
to expand the scope of density functional theory (DFT) simulations toward large and …