9 citations · 34 across the 18 of their papers we have counts for
5 papers · 1 filter
Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches
A. Eugene DePrince, Stephen H. Yuwono
First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree-Fock (HF) and Kohn-Sham density functional theory…
Extension of the CC(;) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks
Karthik Gururangan, Stephen H. Yuwono, A. Eugene DePrince +1
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC(;) formalism. The resulting methodo…
Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster Theory
Justin T. Phillips, Lauren N. Koulias, Stephen H. Yuwono +1
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-t…
Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
Run R. Li, Stephen H. Yuwono, Marcus D. Liebenthal +3
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD…
Automated Quantum Chemistry Code Generation with the pq Package
Marcus D. Liebenthal, Stephen H. Yuwono, Lauren N. Koulias +3
This article summarizes recent updates to the pq package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-ref…