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Nature Communications|September 29, 2025
Solving the many-electron Schrödinger equation with a transformer-based frameworkHonghui Shang, Chu Guo, Yangjun Wu, et al.Journal of Chemical Theory and Computation|October 23, 2024
Accurate Calculation of Interatomic Forces with Neural Networks Based on a Generative Transformer ArchitectureJuntao Lai, Bowen Kan, Yangjun Wu, et al.Journal of Chemical Theory and Computation|July 8, 2024
Transformer-Based Neural-Network Quantum State Method for Electronic Band Structures of Real SolidsLizhong Fu, Yangjun Wu, Honghui Shang, et al.The Journal of Physical Chemistry. A|January 15, 2010
Implementation of exact exchange with numerical atomic orbitalsHonghui Shang, Zhenyu Li, Jinlong YangThe Journal of Chemical Physics|July 27, 2011
Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: basis function fitting and integral screeningHonghui Shang, Zhenyu Li, Jinlong YangPhysical Chemistry Chemical Physics : PCCP|May 24, 2024
Quantum-centric high performance computing for quantum chemistryJie Liu, Huan Ma, Honghui Shang, et al.Chemical Science|March 27, 2023
Multiscale quantum algorithms for quantum chemistryHuan Ma, Jie Liu, Honghui Shang, et al.The Journal of Chemical Physics|April 8, 2023
The electron-phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challengesHonghui Shang, Jinlong YangThe Journal of Physical Chemistry. A|March 18, 2020
The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered OrbitalsHonghui Shang, Jinlong YangThe Journal of Physical Chemistry. A|March 23, 2021
Capturing the Electron-Phonon Renormalization in Molecules from First-PrinciplesHonghui Shang, Jinlong YangPageof 182