Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error Using Fast Randomized Iteration
Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error Using Fast Randomized Iteration
We introduce a family of methods for the full configuration interaction problem in quantum chemistry, based on the fast randomized iteration (FRI) framework [Lim, L.-H.; Weare, J. SIAM Rev. 2017, 59, 547; DOI: 10.1137/15M1040827]. These methods, which we term "FCI-FRI", stochastically impose sparsity during iterations of the power method and …