10 papers
Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory
Stephen H. Yuwono, Katie A. Crouch, A. Eugene DePrince
Frequency-dependent linear and quadratic response functions are implemented for a cavity quantum electrodynamics (QED) generalization of Hartree-Fock (HF) theory. Dynamic electric…
Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled-Cluster for Open-Shell Systems: TD-EA/IP-EOMCC
P. D. Varuna S. Pathirage, Stephen H. Yuwono, Xiaosong Li +1
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ioniz…
Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
A. Eugene DePrince, Stephen H. Yuwono, Henk Eshuis
It is well known that the ground-state correlation energy from the particle-hole channel of the random phase approximation (RPA) is formally equivalent to that from a simplified co…
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang +3
Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due t…
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…
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…