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Stochastic multi-configurational self-consistent field theory
Robert E. Thomas, Qiming Sun, Ali Alavi +1
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular…
An excited-state approach within full configuration interaction quantum Monte Carlo
N. S. Blunt, Simon D. Smart, George H. Booth +1
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, insta…
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
Robert E. Thomas, Daniel Opalka, Catherine Overy +3
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second,…
Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application
N. S. Blunt, Simon D. Smart, J. A. F. Kersten +3
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic…