Cover Image

GPUTB: Efficient Machine Learning Tight-Binding Method for Large-Scale Electronic Properties Calculations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Wang, Yunlong, Liang, Zhixin, Ding, Chi, Wang, Junjie, Fan, Zheyong, Wang, Hui-Tian, Xing, Dingyu, Sun, Jian
Format:	Preprint
Published:	2025
Subjects:	Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

GPUTB-2:An efficient E(3) network method for learning high-precision orthogonal Hamiltonian
by: Wang, Yunlong, et al.
Published: (2026)

Hot-Ham: an accurate and efficient E(3)-equivariant machine-learning electronic structures calculation framework
by: Liang, Zhixin, et al.
Published: (2025)

Electronic Properties of Stanene Nanoribbon Using Tight Binding Method
by: Md Ar Rafiul Faisal, et al.
Published: (2025)

E(n)-Equivariant Cartesian Tensor Passing Potential
by: Wang, Junjie, et al.
Published: (2024)

NEPMaker: Active learning of neuroevolution machine learning potential for large cells
by: Wang, Junjie, et al.
Published: (2026)

A Study of Applicability of Density Functional Tight Binding—Molecular Mechanics Approach for the Calculation of Optical Properties
by: Tengxiang Li, et al.
Published: (2026)

Harmonic Decomposition in Data Sketches
by: Wang, Dingyu
Published: (2024)

Optimal Protocols for 2-Party Contention Resolution
by: Wang, Dingyu
Published: (2024)

Multi-dimensional Approximate Counting
by: Wang, Dingyu
Published: (2024)

Diversity of Superradiant Phase Transitions in the Bose-Fermi System under Tight-Binding Model in the Weak-Coupling Regime
by: Su, Xing, et al.
Published: (2025)

Tight-Binding Energy-Phase Calculation for Topological Josephson Junction Nanowire Architecture
by: Scheppe, Adrian D., et al.
Published: (2025)

Exploring the Electronic Potential of Effective Tight$-$Binding Hamiltonians
by: Candiotto, Graziâni
Published: (2024)

Computational Investigation of Electronic Properties and Transmission Coefficient in AA‐Stacked Bilayer Graphene Using the Nearest‐Neighbour Tight‐Binding Model
by: Yuki Wong, et al.
Published: (2025)

TBPLaS 2.0: a Tight-Binding Package for Large-scale Simulation
by: Li, Yunhai, et al.
Published: (2025)

GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials
by: Zhang, Haoting, et al.
Published: (2025)

Tightness for random walks driven by the two-dimensional Gaussian free field at high temperature
by: Ding, Jian, et al.
Published: (2024)

Optimizing Extended Tight‐Binding Methods for Metal‐Surface Interactions
by: Siyavash Moradi, et al.
Published: (2025)

A Precision Emulation Approach to the GPU Acceleration of Ab Initio Electronic Structure Calculations
by: Liu, Hang, et al.
Published: (2026)

Probing Electron Localization and Delocalization in the Selective Long-Range Tight-Binding Model
by: Pouranvari, Mohammad
Published: (2025)

Endogenous Bacterial Endophthalmitis Complicating Hemodialysis Catheter‐Related Sepsis: A Case Report and Review of the Literature
by: Hui Guo, et al.
Published: (2025)

Information Theoretic Limits of Cardinality Estimation: Fisher Meets Shannon
by: Pettie, Seth, et al.
Published: (2020)

A Unified Construction of Streaming Sketches via the Lévy-Khintchine Representation Theorem
by: Pettie, Seth, et al.
Published: (2024)

Universal Perfect Samplers for Incremental Streams
by: Pettie, Seth, et al.
Published: (2024)

Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations
by: Lina Dong, et al.
Published: (2025)

Atys: An Efficient Profiling Framework for Identifying Hotspot Functions in Large-scale Cloud Microservices
by: Sun, Jiaqi, et al.
Published: (2025)

Axionic surface wave in dynamical axion insulators
by: Zhu, Tongshuai, et al.
Published: (2022)

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations
by: Muhammad N. Sharif, et al.
Published: (2024)

Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
by: Cangi, Attila, et al.
Published: (2024)

Ab Initio Theory of Phonon Magnetic Moment Induced by Electron-Phonon Coupling in Magnetic Materials
by: Wang, Fuyi, et al.
Published: (2025)

Random Greedy Fast Block Kaczmarz Method for Solving Large-Scale Nonlinear Systems
by: Ding, Renjie, et al.
Published: (2025)

Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
by: Bensberg, Moritz, et al.
Published: (2025)

Tight Generalization Bound for Supervised Quantum Machine Learning
by: Wang, Xin, et al.
Published: (2025)

Screening of Silver‐Based Single‐Atom Alloy Catalysts for NO Electroreduction to NH3 by DFT Calculations and Machine Learning
by: Jieyu Liu, et al.
Published: (2024)

Correlated Electron Effects in Chromium Trihalide Hetostructures with Graphene: A Tight-Binding Model Perspective
by: Rozhansky, Igor, et al.
Published: (2024)

Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
by: Mirón, Gonzalo Díaz, et al.
Published: (2024)

A Computationally Efficient Finite Element Method for Shape Reconstruction of Inverse Conductivity Problems
by: Cai, Lefu, et al.
Published: (2025)

Tight Privacy Audit in One Run
by: Xiang, Zihang, et al.
Published: (2025)

Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
by: Badrinarayanan, Abhiram, et al.
Published: (2026)

Differentiable Particle-Mesh Ewald with Cartesian Tensor Message Passing for Learning Long-Range Electrostatics and Dipole Response
by: Guo, Zhiyue, et al.
Published: (2026)

PDHG-Unrolled Learning-to-Optimize Method for Large-Scale Linear Programming
by: Li, Bingheng, et al.
Published: (2024)