Stochastic coupled cluster theory

Abstract

We describe a stochastic coupled cluster theory which represents excitation amplitudes as discrete excitors in the space of excitation amplitudes. Reexpressing the coupled cluster (CC) equations as the dynamics of excitors in this space, we show that a simple set of rules suffices to evolve a distribution of excitors to sample the CC solution and correctly evaluate the CC energy. These rules are not truncation specific and this method can calculate CC solutions to an arbitrary level of truncation. We present results of calculation on the neon atom, and nitrogen and water molecules showing the ability to recover both truncated and full CC results. © 2010 The American Physical Society.