9 citations · 34 across the 18 of their papers we have counts for
18 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…
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…
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…
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…
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…
Two-component relativistic equation-of-motion coupled cluster for electron ionization
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +2
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of…
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +4
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C)…
Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory
David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince +1
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schrödinger equa…
N-Representability Violations in Truncated Equation-of-Motion Coupled-Cluster Methods
Stephen H. Yuwono, A. Eugene DePrince
One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-re…
Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang +2
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system…
Femtosecond intramolecular rearrangement of the CH3NCS radical cation
Jacob Stamm, Shuai Li, Bethany Jochim +4
Strong-field ionization, involving tunnel ionization and electron rescattering, enables femtosecond time-resolved dynamics measurements of chemical reactions involving radical cati…
Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals
Arnab Chakraborty, Stephen H. Yuwono, J. Emiliano Deustua +2
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and t…
Controlling quantum interference between virtual and dipole two-photon optical excitation pathways using phase-shaped laser pulses
Jurick Lahiri, Stephen H. Yuwono, Ilias Magoulas +5
Two-photon excitation (TPE) proceeds via a "virtual" pathway, which depends on the accessibility of one or more intermediate states, and, in the case of non-centrosymmetric molecul…
Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer
Jurick Lahiri, Mehdi Moemeni, Jessica Kline +9
Two-photon excitation is an attractive means for controlling chemistry in both space and time. Isoenergetic one- and two-photon excitations (OPE and TPE) in non-centrosymmetric mol…