20 citations · 20 across the 2 of their papers we have counts for
8 papers
A novel class of /-separating orbital localization functionals
Gerald Knizia, Elvira Sayfutyarova
Orbital localization methods have a long history in quantum chemistry, as they provide a convenient way to describe individual chemical bonds and local properties. However, only a…
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
Bryan T. G. Lau, Gerald Knizia, Timothy C. Berkelbach
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects o…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field appro…
Visualizing Complex-Valued Molecular Orbitals
Rachael Al-Saadon, Toru Shiozaki, Gerald Knizia
We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes usin…
A simple permutation group approach to spin-free higher-order coupled-cluster methods
Cong Wang, Gerald Knizia
We present a general-order spin-free formulation of the single-reference closed-shell coupled-cluster method. We show that the working equations of a fully biorthogonal contravaria…
Efficient treatment of local meta-generalized gradient density functionals via auxiliary density expansion: the density fitting (DF) J+X approximation
Alyssa V. Bienvenu, Gerald Knizia
We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J…