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physics.comp-ph2024★ 3 cited
Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine Learning
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +7
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framewo…
physics.comp-ph2023★ 2 cited
Accelerating the calculation of electron-phonon coupling by machine learning methods
Yang Zhong, Zhiguo Tao, Weibin Chu +2
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on…