Systematic generation of finite-range atomic basis sets for linear-scaling calculations

Sparse matrix multiplications for linear

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

✍ Chandra Saravanan; Yihan Shao; Roi Baer; Philip N. Ross; Martin Head–Gordon 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 92 KB

## Abstract A sparse matrix multiplication scheme with multiatom blocks is reported, a tool that can be very useful for developing linear‐scaling methods with atom‐centered basis functions. Compared to conventional element‐by‐element sparse matrix multiplication schemes, __efficiency is gained__ by