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 …

It is often stated that the Kohn–Sham occupied–unoccupied gap in both molecules and
solids is “wrong”. We argue that this is not a correct statement. The KS theory does not allow …

During the noisy intermediate-scale quantum (NISQ) era, quantum computational
approaches refined to overcome the challenge of limited quantum resources are highly …

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) …

We report a first quantized approach to calculate approximate coupled-cluster singles and
doubles CC2 excitation energies in real space. The cluster functions are directly …

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 …

Real-space methods have not been suitable for hybrid density functional calculations due to
high cost coming from the nonlocality of Fock operator. Here we propose a practical …

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 …

Electronic structure calculations have been one of the most successful scientific fields in the
past 50 years. Density functional theory (DFT) with its nice balance between accuracy and …

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) …