6 papers
Information-Theoretic Appraisal of Electron Densities
Abdulrahman Y. Zamani, Kevin Carter-Fenk
We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensembliz…
The Dose Makes the Poison: Perturbative Steps Toward the Ultimate Linearized Coupled Cluster Method
Sylvia J. Bintrim, Ella R. Ransford, Kevin Carter-Fenk
"Addition-by-subtraction" coupled cluster (CC) approaches provide a promising approach to treating the difficult strong correlation problem by simplifying the standard CC equations…
Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated molecules
Abdulrahman Y. Zamani, Barbaro Zulueta, Andrew M. Ricciuti +2
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvem…
Towards ab initio Realizations of Collins' Conjecture
Abdulrahman Y. Zamani, Kevin Carter-Fenk
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entro…
Diagrammatic Simplification of Linearized Coupled Cluster Theory
Kevin Carter-Fenk
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quad…
Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches
Sylvia J. Bintrim, Kevin Carter-Fenk
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electro…