44 citations · 230 across the 11 of their papers we have counts for
12 papers
Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states
Daniel Gibney, Anthony W Schlimgen, Jan-Niklas Boyn
Efficient simulation of strongly correlated electrons has become a routine tool in molecular electronic structure theory due to recent advances in approximate configuration interac…
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
Daniel Gibney, Jan-Niklas Boyn
A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated…
Enhancing Density Functional Theory for Static Correlation in Large Molecules
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, mu…
Elucidating the molecular orbital dependence of the total electronic energy in multireference problems
Jan-Niklas Boyn, David A. Mazziotti
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi…
Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes
Jan-Niklas Boyn, Lauren E. McNamara, John S. Anderson +1
The synthesis and design of organic biradicals with tunable singlet-triplet gaps has become the subject of significant research interest, owing to their possible photochemical appl…
Comparison of Density-Matrix Corrections to Density Functional Theory
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To ad…
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…
Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation
Jan-Niklas Boyn, Aleksandr O. Lykhin, Scott E. Smart +2
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classi…
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…
Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue Solver
Scott E. Smart, Jan-Niklas Boyn, David A. Mazziotti
The simulation of strongly correlated many-electron systems is one of the most promising applications for near-term quantum devices. Here we use a class of eigenvalue solvers (pres…
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…