
We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the current i-FCIQMC scheme, the space of initiators is chosen dynamically by a population threshold. Here, we instead choose initiators as the selected space (V) from a prior SCI calculation, allowing substantially larger initiator spaces for a given walker population. While SCI+PT2 adds a perturbative correction in the first-order interacting space beyond V, the approach presented here allows a variational calculation in the same space and a perturbative correction in the second-order interacting space. The use of a fixed initiator space reintroduces population plateaus into FCIQMC, but it is shown that the plateau height is typically only a small multiple of the size of V. Thus, for a comparable fundamental memory cost to SCI+PT2, a substantially larger space can be sampled. The resulting method can be seen as a complementary approach to SCI+PT2, which is more accurate but slower for a common selected/initiator space. More generally, our results show that approaches exist to significantly improve initiator energies in i-FCIQMC while still ameliorating the fermion sign problem relative to the original FCIQMC method.
Chemical Physics (physics.chem-ph), Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), Physics - Chemical Physics, FOS: Physical sciences
Chemical Physics (physics.chem-ph), Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), Physics - Chemical Physics, FOS: Physical sciences
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