Two of the lasting legacies of Peter Pulay are the local-basis, linear-scaling algorithms for ab initio electron-correlation theories and unrestricted natural-orbital complete active space (UNOCAS) method for strong correlation. Together with his analytical-gradient method, NMR parameter calculations, and direct inversion in the interative subspace (DIIS) convergence acceleration, they opened new fields of study in electronic structure theory explored to this day. This presentation will discuss the recent work by the author inspired by these original studies of Peter Pulay's: (1) Scalable algorithms for ab initio many-body perturbation and Green's function theories using Metropolis Monte Carlo integration; (2) Generalization of the Hartree-Fock instability theorems introduced in passing in Bofill and Pulay's UNOCAS paper.

Scalable electron-correlation methods and instabilities versus strong correlation: A legacy of Peter Pulay

253rd National Meeting (2017)

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