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An efficient deterministic perturbation theory for selected configuration interaction methods
Norm M. Tubman, Daniel S. Levine, Diptarka Hait +2
The interplay between advances in stochastic and deterministic algorithms has recently led to development of interesting new selected configuration interaction (SCI) methods for so…
Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes
Susi Lehtola, John Parkhill, Martin Head-Gordon
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, whi…
Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models
Susi Lehtola, John Parkhill, Martin Head-Gordon
Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (…
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Norm M. Tubman, Joonho Lee, Tyler Y. Takeshita +2
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction…
Analysis of multi-configuration Kohn-Sham methods
Yair Kurzweil, M. Head-Gordon
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to t…