Cover Image

Atomic Radial Correlation Energy Density Components

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Awad, Ibrahim E., Abu-Saleh, Abd Al-Aziz A., Cheema, Gurleen, Hollett, Joshua W., Poirier, Raymond A.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
by: Khanna, Vaibhav, et al.
Published: (2025)

Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
by: Panchagnula, K., et al.
Published: (2025)

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure
by: Al, Saleh Abdul, et al.
Published: (2024)

Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
by: Xin, Zaizhou, et al.
Published: (2025)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
by: Tran, Fabien, et al.
Published: (2026)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)

Pooling Solvent Mixtures for Solvation Free Energy Predictions
by: Leenhouts, Roel J., et al.
Published: (2024)

Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
by: Finley, James P.
Published: (2005)

Enhancing Density Functional Theory for Static Correlation in Large Molecules
by: Gibney, Daniel, et al.
Published: (2024)

QMCTorch: Molecular Wavefunctions with Neural Components for Energy and Force Calculations
by: Renaud, Nicolas
Published: (2025)

Mutual Correlation
by: Evangelista, Francesco A.
Published: (2025)

Fuelprop: Fuel property prediction from ATR-FTIR spectroscopic data
by: Almomtan, Mohammed, et al.
Published: (2025)

Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
by: Jones, Grier M., et al.
Published: (2023)

Development of Exotic Harmonium Model to Investigate Electron-Positively Charged Particle Correlation in Two-Component Quantum Systems
by: Riyahi, Nahid Sadat
Published: (2025)

Agentic Discovery of Exchange-Correlation Density Functionals
by: Duston, Titouan, et al.
Published: (2026)

Linear-Response Quantum-Electrodynamical Density Functional Theory Based on Two-Component X2C Hamiltonians
by: Konecny, Lukas, et al.
Published: (2025)

$^{13}$C and $^{19}$F Nucleus-Electron Correlation and Self-Energies
by: Vohdin, Janina, et al.
Published: (2026)

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

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

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

Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
by: Konecny, Lukas, et al.
Published: (2026)

Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
by: Zhao, Chongxiao, et al.
Published: (2026)

Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
by: Panchagnula, K., et al.
Published: (2024)

Computing Electronic Correlation Energies using Linear Depth Quantum Circuits
by: Chee, Chong Hian, et al.
Published: (2022)

Radial asymmetry in quadrupole mass filters: stability, multipole fields and resolution enhancement
by: Jana, Sukanya, et al.
Published: (2025)

Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory
by: Eitelhuber, Larissa Sophie, et al.
Published: (2024)

MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
by: Lee, Siwoo, et al.
Published: (2025)

ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
by: Pollack, Ethan, et al.
Published: (2025)

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

Synthesis and Characterization of NiCoMn MOFs for Wastewater Treatment
by: Farhan, Muhammad, et al.
Published: (2024)

Local Exchange-Correlation Potentials by Density Inversion in Solids
by: Ravindran, Visagan, et al.
Published: (2024)

Learned Free-Energy Functionals from Pair-Correlation Matching for Dynamical Density Functional Theory
by: Ram, Karnik, et al.
Published: (2025)

Computational Design of Boron-Free Triangular Molecules with Inverted Singlet-Triplet Energy Gap
by: Duszka, M. W., et al.
Published: (2024)

Radial Gausslets
by: White, Steven R.
Published: (2026)

Regularity Priors for the Linear Atomic Cluster Expansion
by: Darby, James P., et al.
Published: (2026)

Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
by: Yang, Weitao, et al.
Published: (2024)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
by: Slattery, Samuel A., et al.
Published: (2024)

State-Specific Kinetic Modeling of Atomic H for H$_2$/ He Entry Flows
by: Carroll, Alex T., et al.
Published: (2026)

From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
by: Ravindran, Visagan, et al.
Published: (2025)

Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
by: Yu, Jincheng, et al.
Published: (2024)