38 citations · 140 across the 26 of their papers we have counts for
24 papers · 1 filter
Automated generation and execution of large-scale semidefinite programs for variational two-electron reduced density matrix theory
A. Eugene DePrince, Nicholas C. Rubin
The variational two-electron reduced density matrix (v2RDM) method provides a wave-function-free approach to the description of strong electron correlation whose computational cost…
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…
Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
Samragni Banerjee, Run R. Li, Brandon C. Cooper +4
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculatio…
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…
The orientation dependence of cavity-modified chemistry
Marcus D. Liebenthal, A. Eugene DePrince
Recent theoretical studies have explored how ultra-strong light--matter coupling can be used as a handle to control chemical transformations. {\em Ab initio} cavity quantum electro…
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)…
Variational Determination of the Two-Electron Reduced Density Matrix: A Tutorial Review
A. Eugene DePrince
The two-electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many-electron system. The variational 2RDM (v2RDM) approach seeks t…
Single reference treatment of strongly correlated H and H isomers with Richardson-Gaudin states
Paul A. Johnson, A. Eugene DePrince
Richardson-Gaudin (RG) states are employed as a variational wavefunction ansatz for strongly correlated isomers of H and H. In each case a single RG state describes the…
Ab initio methods for polariton chemistry
Jonathan J. Foley, Jonathan F. McTague, A. Eugene DePrince
Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecu…
Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
Grier M. Jones, Run. R. Li, A. Eugene DePrince +1
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic struc…
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…
Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories
Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to mod…
Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions
Run R. Li, Marcus D. Liebenthal, A. Eugene DePrince
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron s…
Global hybrid multiconfiguration pair-density functional theory
Mohammad Mostafanejad, Marcus Dante Liebenthal, A. Eugene DePrince
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear…
Combining pair-density functional theory and variational two-electron reduced-density matrix methods
Mohammad Mostafanejad, A. Eugene DePrince
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-densi…