40 citations · 111 across the 10 of their papers we have counts for
10 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…
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…
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…
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…
Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polar…
Repartitioned Brillouin-Wigner Perturbation Theory with a Size-Consistent Second-Order Correlation Energy
Kevin Carter-Fenk, Martin Head-Gordon
Second-order Møller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical app…
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
Kevin Carter-Fenk, Leonardo A. Cunha, Juan E. Arias-Martinez +1
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorpti…
Computing X-ray absorption spectra from linear-response particles atop optimized holes
Diptarka Hait, Katherine J. Oosterbaan, Kevin Carter-Fenk +1
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray ab…