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Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094112-094112

DePrince, A. Eugene

2021

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Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

The Journal of chemical physics, 2022-02, Vol.156 (5), p.054105-054105

2022

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Real-Time Time-Dependent Electronic Structure Theory

Chemical reviews, 2020-09, Vol.120 (18), p.9951-9993

2020

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Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (49), p.9303-9312

2022

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Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5834-5840

2016

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A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy

The Journal of chemical physics, 2019-11, Vol.151 (20), p.204107-204107

2019

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Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.290-302

2019

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N-representability violations in truncated equation-of-motion coupled-cluster methods

The Journal of chemical physics, 2023-08, Vol.159 (5)

2023

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Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2260-2271

2016

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Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (24), p.5264-5275

2023

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Simulation of Near-Edge X‑ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory

The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.2951-2957

2017

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Variational optimization of the two-electron reduced-density matrix under pure-state N-representability conditions

The Journal of chemical physics, 2016-10, Vol.145 (16), p.164109-164109

DePrince, A. Eugene

2016

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An adiabatic connection for doubly-occupied configuration interaction wave functions

The Journal of chemical physics, 2019-12, Vol.151 (24), p.244121-244121

2019

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Size-extensive seniority-zero energy functionals derived from configuration interaction with double excitations

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244103-244103

2020

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Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174110-174110

2021

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Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian

The Journal of chemical physics, 2023-07, Vol.159 (4)

2023

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Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.276-289

2019

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Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory

The Journal of chemical physics, 2014-03, Vol.140 (12), p.121104-121104

2014

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Variational determination of the two‐electron reduced density matrix: A tutorial review

Wiley interdisciplinary reviews. Computational molecular science, 2024-01, Vol.14 (1), p.e1702-n/a

Eugene DePrince, A.

2024

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Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson–Gaudin States

Journal of chemical theory and computation, 2023-11, Vol.19 (22), p.8129-8146

2023

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Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

The Journal of chemical physics, 2015-12, Vol.143 (21), p.214104-214104

2015

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Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory

The journal of physical chemistry letters, 2023-07, Vol.14 (28), p.6377-6385

2023

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Design and Synthesis of Kekulè and Non-Kekulè Diradicaloids via the Radical Periannulation Strategy: The Power of Seven Clar’s Sextets

Journal of the American Chemical Society, 2022-12, Vol.144 (51), p.23448-23464

2022

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Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation

The Journal of chemical physics, 2018-12, Vol.149 (23), p.234101-234101

2018

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Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9177-9186

2023

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Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

Real-Time Time-Dependent Electronic Structure Theory

Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity

Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory

A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy

Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods

N-representability violations in truncated equation-of-motion coupled-cluster methods

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories

Simulation of Near-Edge X‑ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory

Variational optimization of the two-electron reduced-density matrix under pure-state N-representability conditions

An adiabatic connection for doubly-occupied configuration interaction wave functions

Size-extensive seniority-zero energy functionals derived from configuration interaction with double excitations

Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions

Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian

Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation

Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory

Variational determination of the two‐electron reduced density matrix: A tutorial review

Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson–Gaudin States

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory

Design and Synthesis of Kekulè and Non-Kekulè Diradicaloids via the Radical Periannulation Strategy: The Power of Seven Clar’s Sextets

Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

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