There has been remarkable recent progress in formulating and efficient realization of reduced/linear scaling many-body methods for molecules and solids. It is now possible to treat assemblies of hundreds of atoms at the coupled cluster singles doubles and perturbative triples and with robust control of the basis set error, using a single workstation. Nevertheless, the reliance of such methodologies on the LCAO (linear combination of atomic orbitals) technology poses significant challenges in applications to high-density solids, ultrafast electronic phenomena, and heavy-element chemistry. Here we explore how combine the reduced-rank tensor representations from the reduced-scaling LCAO methodology with adaptive multiresolution numerical representations that have proven extremely robust in applications to 1-particle models (Hartree-Fock and DFT). This work improves on our previous attempts to formulate non-LCAO representations for 2-particle wave functions in the context of molecular MP2-F12 computations.

Reduced scaling many-body methods in non-LCAO representations

254th National Meeting (2017)

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