Daniel Neuhauser¹; ¹UCLA

Stochastic Quantum Chemistry (SQC) is a new paradigm we developed for electronic structure and dynamics, that rewrites traditional quantum chemistry as stochastic averages, avoiding the steep power law scaling of traditional methods. As an example I will discuss Stochastic Exchange (sX) for long-range hybrid DFT. Unlike local functionals, long-range hybrids are excellent for charged and polarized systems. The computational bottleneck of the long-range exchange is avoided in sX by a stochastic resolution of the identity, where both the Coulomb potential and the density matrix are each replaced by a direct-product of stochastic vectors. The method is very efficient and requires proportionally less effort for larger systems, so for systems with thousands of electrons it only doubles the DFT computation time compared with local methods. No density-matrix locality is assumed.