Image de couverture de livre

Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian Method

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Yang, Gengzhi, Ye, Hong-Zhou
Format:	Preprint
Publié:	2026
Sujets:	Chemical Physics Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Robust Pipek-Mezey Orbital Localization in Periodic Solids
par: Clement, Marjory C., et autres
Publié: (2021)

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
par: Tao, Zui, et autres
Publié: (2025)

Wannier function localisation using Bloch intrinsic atomic orbitals
par: Zhu, Andrew, et autres
Publié: (2024)

Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians
par: Amin, Ishan, et autres
Publié: (2025)

Self-consistent Hessian-level meta-generalized gradient approximation
par: Dabbaghi, Pooria, et autres
Publié: (2026)

Periodic Local Coupled-Cluster Theory for Insulators and Metals
par: Ye, Hong-Zhou, et autres
Publié: (2024)

Ab initio surface chemistry with chemical accuracy
par: Ye, Hong-Zhou, et autres
Publié: (2023)

Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
par: Ye, Hong-Zhou, et autres
Publié: (2023)

Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them
par: Song, Ruiheng, et autres
Publié: (2025)

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
par: Sagredo, Francisca, et autres
Publié: (2024)

Diabatic states of charge transfer with constrained charge equilibration
par: Kundu, Sohang, et autres
Publié: (2024)

Energy Window Augmented Plane Waves Approach to Density Functional Theory
par: Goldstein, Garry
Publié: (2024)

Random phase approximation-based local natural orbital coupled cluster theory
par: Song, Ruiheng, et autres
Publié: (2025)

Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
par: Dang, Diem Thi-Xuan, et autres
Publié: (2024)

Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
par: Kundu, Sohang, et autres
Publié: (2025)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
par: Wang, Yuanheng, et autres
Publié: (2024)

A Simple Iterative Approach for Constant Chemical Potential Simulations at Interfaces
par: Soyemi, Ademola, et autres
Publié: (2025)

Formaldehyde sensing by Co3O4 hollow spheres at room temperature
par: Cao, Yang, et autres
Publié: (2020)

A Fast, Accurate, and Reactive Equivariant Foundation Potential
par: Ko, Tsz Wai, et autres
Publié: (2025)

Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
par: Leano, Remi J., et autres
Publié: (2024)

Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
par: Goswami, Rohit, et autres
Publié: (2026)

Proton Quantum Effects on Electronic Excitation in Hydrogen-bonded Organic Solid: A First-Principles Green's Function Theory Study
par: Bhattacharya, Sampreeti, et autres
Publié: (2026)

Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
par: Nakano, Kousuke, et autres
Publié: (2025)

A Fast Analytical Model for Predicting Battery Performance Under Mixed Kinetic Control
par: Wang, Hongxuan, et autres
Publié: (2024)

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
par: Sun, Liang, et autres
Publié: (2025)

Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
par: Vo, Ethan A., et autres
Publié: (2026)

Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
par: Turnbull, Robin, et autres
Publié: (2026)

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
par: Li, Jiachen, et autres
Publié: (2024)

Determining the chemical composition of diamagnetic mixed solids via measurements of the magnetic susceptibility
par: Zhao, Miao Miao, et autres
Publié: (2024)

Co-evaporated Formamidinium tin triiodide with suppressed p-type self-doping
par: Park, Junhyoung, et autres
Publié: (2025)

Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting
par: Mamun, Abdul Ahad, et autres
Publié: (2025)

Half Heusler alloy CoVSn as self-supported electrocatalyst for hydrogen evolution reaction
par: Gujjar, Deepak, et autres
Publié: (2024)

Noise Reduction of Stochastic Density Functional Theory for Metals
par: Vu, Jake P., et autres
Publié: (2024)

Unified Deep Learning Framework for Many-Body Quantum Chemistry via Green's Functions
par: Venturella, Christian, et autres
Publié: (2024)

Determining Linker Ratios of Mixed Metal-Organic Frameworks via Magnetic Susceptibility Measurements
par: Du, Na, et autres
Publié: (2025)

Acrylamide Conformers: A Revision of Published Density Functional Theory Studies
par: Scott, William, et autres
Publié: (2026)

Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
par: Merkel, Konrad, et autres
Publié: (2025)

Facile synthesis of micro-flower NiCo2O4 assembled by nanosheets efficient for electrocatalysis of water
par: Wang, Yujie, et autres
Publié: (2024)

Influence Functional Approach to Non-Perturbative Exciton Binding Renormalization from Phonons
par: Rana, Rohit, et autres
Publié: (2026)

Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized Tips
par: Haags, Anja, et autres
Publié: (2025)