Vectorized and Symbolically Optimized Seminumerical Exchange for Large-Scale Quantum Chemistry

Jesse DiCenso, Henryk Laqua, Martin Head-Gordon

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 pro…