Cover Image

Locally Scaled Self-Interaction Corrected Energy Functionals with Complex Optimal Orbitals

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	John, Jukka, Guðmundsson, Hlynur, Arnaldsdóttir, Iðunn Björg, Jónsson, Hannes, Jónsson, Elvar Örn
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics Materials Science J.2.4
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Polarizable Embedding QM/MM for Periodic Systems
by: Bessner, Julian, et al.
Published: (2026)

Natural-Orbital-Based Neural Network Configuration Interaction
by: Thirion, Louis, et al.
Published: (2025)

Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
by: Levi, Gianluca, et al.
Published: (2025)

Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
by: Birgisson, Benedikt O., et al.
Published: (2025)

Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe$^{+3}$(aq)
by: Goswami, Amrita, et al.
Published: (2023)

A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
by: Schmerwitz, Yorick L. A., et al.
Published: (2024)

Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
by: Christiansen, Magnus A. H., et al.
Published: (2025)

Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
by: Schmerwitz, Yorick Leonard Adrian, et al.
Published: (2024)

Variational Calculations of the Excited States of the Charged NV-center in Diamond Using a Hybrid Functional
by: Sun, Lei, et al.
Published: (2025)

ChemFit: A framework for automated high-dimensional model parameter optimization
by: Sallermann, Moritz, et al.
Published: (2026)

Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
by: Tambovtsev, Ivan, et al.
Published: (2025)

The Effect of Chlorine Substitution on Rotational Speed and Light Absorption of Second Generation Molecular Motors
by: Tambovtsev, Ivan, et al.
Published: (2025)

Provably Correct Systems: Community, connections, and citations
by: Bowen, Jonathan P.
Published: (2015)

Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches
by: Goswami, Rohit, et al.
Published: (2025)

Open Biomedical Knowledge Graphs at Scale: Construction, Federation, and AI Agent Access with Samyama Graph Database
by: Mandarapu, Madhulatha, et al.
Published: (2026)

What's Not on the Plate? Rethinking Food Computing through Indigenous Indian Datasets
by: Gogoi, Pamir, et al.
Published: (2025)

Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
by: Goswami, Rohit, et al.
Published: (2026)

Optimal Frequency in Second Messenger Signaling Quantifying cAMP Information Transmission in Bacteria
by: Xiong, Jiarui, et al.
Published: (2024)

Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response
by: Fan, Yichen, et al.
Published: (2026)

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
by: Birgisson, Benedikt O, et al.
Published: (2025)

Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic Frameworks
by: Szewczyk, Aleksander, et al.
Published: (2026)

Surface sites drive Fe enrichment at reactive olivine interfaces
by: Geng, Ming, et al.
Published: (2020)

Multi-Point Proximity Encoding For Vector-Mode Geospatial Machine Learning
by: Collins, John
Published: (2025)

Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
by: Barreiro-Lage, Darío, et al.
Published: (2026)

Multivariate Integral Perturbation Techniques - I (Theory)
by: Dash, Jan W.
Published: (2006)

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

Scalable Genomic Context Analysis with GCsnap2 on HPC Clusters
by: Krummenacher, Reto, et al.
Published: (2025)

GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs
by: Li, Ruifeng, et al.
Published: (2024)

Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes
by: Hanslin, Sander Ø., et al.
Published: (2024)

Concentration in Governance Control Across Decentralised Finance Protocols
by: Eisermann, Thomas, et al.
Published: (2025)

Can LLMs Assess Personality? Validating Conversational AI for Trait Profiling
by: Matšenas, Andrius, et al.
Published: (2026)

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

Federated Semantic Knowledge Graphs for Laboratory Workflows: A Structured Expert Elicitation Methodology Demonstrated Through Bioanalytical Workflow Twins
by: Schachner, Luis F., et al.
Published: (2026)

Automated Consistency Analysis for Legal Contracts
by: Khoja, Alan, et al.
Published: (2025)

SiliconHealth: A Complete Low-Cost Blockchain Healthcare Infrastructure for Resource-Constrained Regions Using Repurposed Bitcoin Mining ASICs
by: de Lafuente, Francisco Angulo, et al.
Published: (2026)

AxOCS: Scaling FPGA-based Approximate Operators using Configuration Supersampling
by: Sahoo, Siva Satyendra, et al.
Published: (2023)

RISC-V Functional Safety for Autonomous Automotive Systems: An Analytical Framework and Research Roadmap for ML-Assisted Certification
by: Andreasyan, Nick, et al.
Published: (2026)

Amplification at Equilibrium: Structural and Thermodynamic Limitations, and Implementation
by: Akef, Hamidreza, et al.
Published: (2026)

Viscosity as a Smoking Gun for Complex Formation in Solution: Fe$^{2+}$ and Mg$^{2+}$ Chlorides as Examples
by: Goswami, Amrita, et al.
Published: (2026)

Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
by: Romero, Selim, et al.
Published: (2023)