2025-05-21 オークリッジ国立研究所（ORNL）
Real-time modeling of optical responses in nanostructures using RT-TDDFT helps interpret, understand and guide next-generation applications in science and technology. Credit: ORNL, Dept. of Energy
＜関連情報＞
- https://www.ornl.gov/news/researchers-simulate-tens-thousands-electrons-real-time
- https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c01241
24,000電子ダイナミクスのシミュレーション： 実空間マルチグリッド(RMG)を用いた実時間密度汎関数法(TDDFT) Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
Jacek Jakowski,Wenchang Lu,Emil Briggs,David Lingerfelt,Bobby G. Sumpter,Panchapakesan Ganesh,and Jerzy Bernholc
Journal of Chemical Theory and Computation Published: January 23, 2025
DOI:https://doi.org/10.1021/acs.jctc.4c01241
Abstract
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.
