Parallel computing in quantum chemistry — Message passing and beyond for a general ab initio program system

A self-contained and portable density fu

A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs

✍ Paweł Sałek; Andreas Hesselmann 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 128 KB 👁 1 views

## Abstract A major unresolved problem of density functional theory is the yet unknown exchange‐correlation functional, which leads to a proliferation of its less or more successful approximations. A practical implementation of these numerous functionals can present a substantial challenge particul