Over the past decades, first-principles real-time time dependent density functional theory(rt-TDDFT) simulations have been limited to systems with only thousands of atoms. We propose a novel method based on the discontinuous Galerkin adaptive local basis, significantly reducing global communication in rt-TDDFT. We further introduce a tensor compression technique that leverages basis locality to avoid repeated evaluation of multi-center integrals in hybrid functionals, greatly reducing computational cost. To overcome the projection bottleneck in our basis sets, we design a fused Gemm-Reduce operation that achieves several times higher floating-point efficiency than standard BLAS combination. Our implementation reaches 34.8% of theoretical peak performance on 524,288 CGs of the New Sunway supercomputer and simulates electronic dynamics of systems with over one million atoms for both local-semi-local and hybrid functionals. This work improves computational scale by two orders of magnitude, opening new possibilities for exploring ultrafast dynamics in large-scale materials and nanophotonic devices.

GW approximation is a powerful approach to accurately describe the excited-state of semiconductors. However, GW incurs high computational cost $\mathcal{O}\left(N^{4}\right)$ and large memory usage $\mathcal{O}\left(N^{3}\right)$, limiting its applications to thousands of (2,742) atoms even on leadership supercomputers. Herein we present a massively parallel implementation of accurate and efficient cubic-scaling plane-wave GW calculations by using low-rank approximations and high-performance computing on leadership supercomputers. By using a series of low rank approximations, we can reduce the expensive GW calculations to the cubic-scaling computational cost $\mathcal{O}\left(N^{3}\right)$ and quadratic memory usage $\mathcal{O}\left(N^{2}\right)$. With the help of parallel and communication optimization, the plane-wave GW calculations gain an overall speedup of over 70x and efficiently scale up to 13,824 atoms within a few minutes using 449,280 cores on new Sunway supercomputer. This accomplishment paves the way for excited-state quantum mechanical material simulations at mesoscopic scale (10K atoms) and for the design of next-generation semiconductor devices.