32 citations · 59 across the 2 of their papers we have counts for
4 papers
Density Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated syst…
Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation
Jan-Niklas Boyn, David A. Mazziotti
The accurate description of biradical systems, and in particular the resolution of their singlet-triplet gaps, has long posed a major challenge to the development of electronic str…
Entangled Electrons Drive a non-Superexchange Mechanism in a Cobalt Quinoid Dimer Complex
Jan-Niklas Boyn, Jiaze Xie, John S. Anderson +1
A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the sup…
Towards a Resolution of the Static Correlation Problem in Density Functional Theory from Semidefinite Programming
Danny Gibney, Jan-Niklas Boyn, David A. Mazziotti
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in th…