Cover Image

Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Cao, Yu, Zhang, Min-Ye, Lin, Peize, Chen, Mohan, Ren, Xinguo
Format:	Preprint
Published:	2025
Subjects:	Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

LibRPA: A Software Package for Low-scaling First-principles Calculations of Random Phase Approximation Electron Correlation Energy Based on Numerical Atomic Orbitals
by: Shi, Rong, et al.
Published: (2024)

All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
by: Jia, Bohan, et al.
Published: (2026)

Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework
by: Zhang, Min-Ye, et al.
Published: (2026)

GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package
by: Zhang, Haochong, et al.
Published: (2024)

Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms
by: Lin, Peize, et al.
Published: (2024)

$G^0W^0$ implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks
by: Gong, Huanjing, et al.
Published: (2026)

Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems
by: Ji, Yuyang, et al.
Published: (2025)

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
by: Huang, Yike, et al.
Published: (2026)

A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
by: Bao, Taoni, et al.
Published: (2026)

All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
by: Zhou, Ruiyi, et al.
Published: (2024)

Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
by: Åström, Hugo, et al.
Published: (2025)

$\textit{Ab initio}$ correlated calculations without finite basis-set error: Numerically precise all-electron RPA correlation energies for diatomic molecules
by: Peng, Hao, et al.
Published: (2024)

Stability Conditions and Moduli Spaces on Kuznetsov Component of Cubic Fivefolds
by: Liu, Peize
Published: (2025)

Hybrid Gauge Approach for Accurate Real-Time TDDFT Simulations with Numerical Atomic Orbitals
by: Zhao, Haotian, et al.
Published: (2025)

Speeding up Fermionic Lattice Calculations with Photonic Accelerated Inverters
by: Attanasio, Felipe, et al.
Published: (2024)

Numerical Calculation of the Influence of Working Conditions and Rotational Speed on Pressure Pulsation of a Self‐Priming Pump
by: Hai‐Bing Jiang, et al.
Published: (2025)

Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
by: Quan, Jingkai, et al.
Published: (2024)

A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals
by: Bhati, Mansi, et al.
Published: (2024)

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

ChatGPT-Assisted Visualization of Atomic Orbitals: Understanding Symmetry, Mixed State, and Superposition
by: Han, Huiping, et al.
Published: (2024)

Engineering of Orbital Hybridization: An Exotic Strategy to Manipulate Orbital Current
by: Zheng, Kun, et al.
Published: (2026)

Engineering of Orbital Hybridization: An Exotic Strategy to Manipulate Orbital Current
by: Kun Zheng, et al.
Published: (2026)

PixelFlow: Pixel-Space Generative Models with Flow
by: Chen, Shoufa, et al.
Published: (2025)

Additional cohort for AD AA subs analysis
by: Zhao, Peize
Published: (2025)

An Algorithm to Speed up the Spatial Power Profile Calculation in Backward Raman Amplified Systems
by: Sarkis, Jad, et al.
Published: (2024)

Numerical Evaluation of Electrode Spacing, Applied Voltage, and Intermittent Current on the Field Application of Electro‐Osmotic Consolidation
by: Chao Guo, et al.
Published: (2025)

A Numerical Calculation of Entanglement Entropy in de Sitter Space
by: Boutivas, Konstantinos, et al.
Published: (2024)

Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
by: Oliphant, Emily, et al.
Published: (2025)

Symmetry Classification of Magnetic Orders using Oriented Spin Space Groups
by: Liu, Yuntian, et al.
Published: (2025)

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
by: Box, Connor L., et al.
Published: (2025)

Influence of Exchange-Correlation Functionals and Neural Network Architectures on Li$^+$-Ion Conductivity in Solid-State Electrolyte from Molecular Dynamics Simulations with Machine-Learning Force Fields
by: Li, Zicun, et al.
Published: (2025)

Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orbitals‐based Linear Response Theory
by: Ravi Kumar, et al.
Published: (2025)

UniWhisper: Efficient Continual Multi-task Training for Robust Universal Audio Representation
by: Chen, Yuxuan, et al.
Published: (2026)

Symmetry Packaging II: A Group-Theoretic Framework for Packaging Under Finite, Compact, Higher-Form, and Hybrid Symmetries
by: Ma, Rongchao
Published: (2025)

Tensor Renormalization Group Calculations of Partition-Function Ratios
by: Morita, Satoshi, 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)

Symmetry-required Orbital Selectivity in Monolayer FeSe
by: Roig, Mercè, et al.
Published: (2025)

Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems
by: Luo, Kai, et al.
Published: (2024)

Observable-Driven Speed-ups in Quantum Simulations
by: Yu, Wenjun, et al.
Published: (2024)

SpaceMoE: Towards Orbital General Intelligence with Distributed Mixture-of-Experts Inference
by: Chen, Qian, et al.
Published: (2026)