1.2k citations · 2.7k across the 53 of their papers we have counts for
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cond-mat.str-el2017★ 29 cited
Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation
Susi Lehtola, Norm M. Tubman, K. Birgitta Whaley +1
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the…
cond-mat.str-el2017★ 27 cited
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…