2 papers
cond-mat.mtrl-sci2026
pyRMG: A Framework for High-Throughput, Large-Cell DFT Calculations on Supercomputers
R. J. Morelock, S. Bagchi, E. L. Briggs +3
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousa…
physics.comp-ph2025
Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
Jacek Jakowski, Wenchang Lu, Emil Briggs +4
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 elec…