Data-Driven Optimization of Seminumerical Exchange for SIMD CPUs
We present a seminumerical exchange algorithm (SNK) based on the sn-LinK method [Laqua et al., J. Chem. Theory Comput. 16, 1456 (2020)], optimized for modern multi-core central processing units with single instruction multiple data vector instructions and report its implementation into the Q-Chem quantum chemistry prog...