Cover Image

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

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Jones, Grier M., Li, Run. R., DePrince III, A. Eugene, Vogiatzis, Konstantinos D.
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions
by: Li, Run R., et al.
Published: (2021)

Two-component relativistic equation-of-motion coupled cluster for electron ionization
by: Yuwono, Stephen H., et al.
Published: (2024)

The orientation dependence of cavity-modified chemistry
by: Liebenthal, Marcus D., et al.
Published: (2024)

Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches
by: DePrince III, A. Eugene, et al.
Published: (2025)

Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks
by: Gururangan, Karthik, et al.
Published: (2025)

Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
by: Li, Run R., et al.
Published: (2025)

Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
by: Banerjee, Samragni, et al.
Published: (2025)

Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
by: Upadhyay, Shiv, et al.
Published: (2026)

Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
by: DePrince III, A. Eugene, et al.
Published: (2026)

Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled-Cluster for Open-Shell Systems: TD-EA/IP-EOMCC
by: Pathirage, P. D. Varuna S., et al.
Published: (2026)

Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster Theory
by: Phillips, Justin T., et al.
Published: (2025)

Near-frustration-free electronic structure Hamiltonian representations and lower bound certificates
by: Rubin, Nicholas C., et al.
Published: (2026)

DDCCNet: Physics-enhanced Multitask Neural Networks for Data-driven Coupled-cluster
by: Pathirage, P. D. Varuna S., et al.
Published: (2026)

Automated Quantum Chemistry Code Generation with the p$^\dagger$q Package
by: Liebenthal, Marcus D., et al.
Published: (2025)

Relativistic coupled cluster with completely renormalized and perturbative triples corrections
by: Yuwono, Stephen H., et al.
Published: (2024)

Analyzing Common Electronic Structure Theory Algorithms for Distributed Quantum Computing
by: Jones, Grier M., et al.
Published: (2025)

Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale
by: Shayit, Agam, et al.
Published: (2025)

Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
by: Fredheim, Håkon R., et al.
Published: (2025)

Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy Landscape
by: Cartier, Nicolas, et al.
Published: (2025)

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators
by: Pedersen, Jacob, et al.
Published: (2025)

Fast quantum simulation of electronic structure by spectrum amplification
by: Low, Guang Hao, et al.
Published: (2025)

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
by: Yao, Yi-Fan, et al.
Published: (2024)

Relativistic Two-Electron Contributions within Exact Two-Component Theory
by: Wang, Xubo, et al.
Published: (2025)

Direct Variational Calculation of Two-Electron Reduced Density Matrices via Semidefinite Machine Learning
by: Delgado-Granados, Luis H., et al.
Published: (2026)

Pushing Configuration-Interaction to the Limit: Towards Massively Parallel MCSCF Calculations
by: Vogiatzis, Konstantinos D., et al.
Published: (2017)

Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron Integrals
by: Gao, Hongji, et al.
Published: (2025)

Accuracy of Charge Densities in Electronic Structure Calculations
by: Gubler, Moritz, et al.
Published: (2024)

Fault-tolerant quantum simulation of materials using Bloch orbitals
by: Rubin, Nicholas C., et al.
Published: (2023)

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
by: Fouda, Adam E. A., et al.
Published: (2025)

Variational determination of the two‐electron reduced density matrix: A tutorial review
by: A. Eugene DePrince
Published: (2024)

Information-Theoretic Appraisal of Electron Densities
by: Zamani, Abdulrahman Y., et al.
Published: (2026)

Accurate Helium-Benzene Potential: from CCSD(T) to Gaussian Process Regression
by: Akram, Shahzad, et al.
Published: (2026)

A Transferable Machine-Learning Model of the Electron Density
by: Grisafi, Andrea, et al.
Published: (2018)

The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
by: Dar, Davood, et al.
Published: (2022)

Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
by: Casida, Mark E., et al.
Published: (2025)

Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory
by: Duston, Titouan, et al.
Published: (2025)

Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S2 State: Surface Hopping with Time-Dependent Density Functional Theory
by: Miller, Ericka Roy, et al.
Published: (2024)

Image Super-resolution Inspired Electron Density Prediction
by: Li, Chenghan, et al.
Published: (2024)

Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
by: Jiang, Andy, et al.
Published: (2022)

Ab Initio Random Matrix Theory of Molecular Electronic Structure
by: Tao, Zhen, et al.
Published: (2026)