Cover Image

EOM-CC Methods with Approximate Triple Excitations for NEXAFS and XPS

Fuente: arXiv

Saved in:

Bibliographic Details
Main Author:	Matthews, Devin A.
Format:	Preprint
Published:	2020
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
by: Matthews, Devin A.
Published: (2020)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)

Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
by: Delgado, Alexis A. A., et al.
Published: (2024)

Accelerating the Convergence of Higher-Order Coupled Cluster Methods II: Coupled Cluster $Λ$ Equations and Dynamic Damping
by: Matthews, Devin A.
Published: (2020)

Atomic and electronic structure of poly-[Ni(Salen)]: combined study by XPS, UV PES, NEXAFS and DFT methods
by: Korusenko, Petr M., et al.
Published: (2025)

A Critical Analysis of Least-Squares Tensor Hypercontraction Applied to MP3
by: Matthews, Devin A.
Published: (2020)

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
by: Boguslawski, Katharina, et al.
Published: (2026)

Improved Grid Optimization and Fitting in Least Squares Tensor Hypercontraction
by: Matthews, Devin A.
Published: (2019)

Transition moments for STEOM-CCSD with core triples
by: Simons, Megan, et al.
Published: (2023)

Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
by: Datar, Avdhoot, et al.
Published: (2023)

Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
by: Simons, Megan, et al.
Published: (2022)

Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
by: Zhao, Tingting, et al.
Published: (2024)

Core binding energies of solids with periodic EOM-CCSD
by: Vo, Ethan A., et al.
Published: (2025)

Transition-Potential Coupled Cluster
by: Simons, Megan E., et al.
Published: (2020)

A Density-Based Continuous Local Symmetry Measure
by: Lai, Duc Anh, et al.
Published: (2026)

Continuous Local Symmetry: Connection to Reactivity and Recognition
by: Lai, Duc Anh, et al.
Published: (2026)

Analytic nuclear gradients including oriented external electric fields in a molecule-fixed frame
by: Lai, Duc Anh, et al.
Published: (2026)

On the existence of distinct equilibrium configurations under orienting external electric fields
by: Lai, Duc Anh, et al.
Published: (2026)

On the Functional Dependence of Transition-Potential Coupled Cluster
by: Delgado, Alexis A. A., et al.
Published: (2025)

Open-shell Tensor Hypercontraction
by: Zhao, Tingting, et al.
Published: (2023)

Theoretical Investigation of The X-Ray Stark Effect in Small Molecules
by: Datar, Avdhoot, et al.
Published: (2022)

Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
by: Datar, Avdhoot, et al.
Published: (2023)

Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry
by: Zhao, Tingting, et al.
Published: (2024)

Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM
by: Sundar, Srivathsan Poyyapakkam, et al.
Published: (2026)

Enhanced 133cs Triple-Quantum Excitation in Solid-State NMR of Cs-Bearing Zeolites
by: Vaisleib, Noy, et al.
Published: (2025)

Tensor Hypercontraction Error Correction Using Regression
by: Satyarth, Ishna, et al.
Published: (2026)

HierarchicalEOM.jl: An efficient Julia framework for hierarchical equations of motion in open quantum systems
by: Huang, Yi-Te, et al.
Published: (2023)

Spatial Signatures of Electron Correlation in Least-Squares Tensor Hyper-Contraction
by: Yin, Chao, et al.
Published: (2024)

Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry
by: Thorpe, James H., et al.
Published: (2024)

Real-Time Coupled Cluster Theory with Approximate Triples
by: Wang, Zhe, et al.
Published: (2024)

Approaching the Lower Temporal Limit of Laser-Produced Plasma Sources for Table-Top Soft X-ray NEXAFS Measurements
by: Nimlos, Danika, et al.
Published: (2024)

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods
by: Knysh, Iryna, et al.
Published: (2024)

Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
by: Yu, Jincheng, et al.
Published: (2024)

Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
by: Stoll, Leo, et al.
Published: (2025)

XPS analysis of molecular contamination and sp2 amorphous carbon on oxidized (100) diamond
by: Vidrio, Ricardo, et al.
Published: (2023)

Decoding Shake-up Satellites in XPS through Large-Scale ab initio Simulations: Spectral Signatures of Ring Fusion in Porphyrins
by: Kockläuner, Jannis, et al.
Published: (2025)

Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
by: Sepali, Chiara, et al.
Published: (2025)

Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
by: Kang, Richard, et al.
Published: (2025)

Extension of the CIPSI-Driven CC($P$;$Q$) Approach to Excited Electronic States
by: Priyadarsini, Swati S., et al.
Published: (2026)

"Best" iterative coupled-cluster triples model: More evidence for 3CC
by: Teke, Nakul, et al.
Published: (2024)