Simulating Tens of Thousands of Electrons in Real Time: A Quantum Leap in Material Science

Electron Simulation Visualization

In a landmark achievement for computational materials science, researchers at the U.S. Department of Energy’s Oak Ridge National Laboratory (ORNL), in collaboration with North Carolina State University (NCSU), have successfully developed and executed real-time simulations of tens of thousands of electrons. This milestone allows for the observation of electronic behavior at an unprecedented scale and time resolution, opening up new pathways in quantum material research and technology design.

The Breakthrough: Real-Time RT-TDDFT Simulations on an Exascale Machine

The researchers used the Frontier supercomputer, the world's first exascale system, to run simulations using a novel adaptation of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) within the Real-space Multigrid (RMG) code framework. This method allowed them to model systems comprising up to 24,000 electrons—comparable to the number found in 4,000 carbon atoms or 2,400 water molecules.

What sets this approach apart is its ability to simulate how electronic densities evolve in time when materials are exposed to stimuli such as electric or electromagnetic fields. In practical terms, this could mean watching electrons in metallic nanoparticles react to light pulses—crucial for advancing technologies in photovoltaics, plasmonics, and quantum computing.

Implications for Nanotechnology and Beyond

Metallic nanoparticles, typically ranging between 1–100 nanometers in size, exhibit unique optical behaviors due to the collective response of their electrons to light. Real-time RT-TDDFT simulations provide a window into these dynamics, enabling researchers to design materials with custom optical, electronic, and magnetic properties.

According to lead scientist Dr. Jacek Jakowski from ORNL: “By directly observing thousands of electrons in real-time, we gain powerful insights into how materials respond at the quantum level.”

The open-source RMG code, developed at NCSU under the leadership of Professor Jerry Bernholc, is tailored for massive parallelism on exascale architectures, using 3D Euclidean grids to efficiently simulate electron dynamics. This ensures both accessibility for the scientific community and scalability for future enhancements.

From Simulation to Application

Beyond academic novelty, these simulations are instrumental in practical applications:

  • Designing next-generation solar cells with higher efficiency
  • Developing more responsive quantum sensors and computing devices
  • Creating spintronic devices for data storage with ultra-low energy consumption

The project was supported by the DOE’s INCITE program and signifies a pivotal step toward realistic, predictive modeling of quantum systems.

What’s Next?

The team plans to scale this methodology to simulate even more complex materials and quantum phenomena, with the goal of uncovering novel physics and accelerating material discovery pipelines. Their ongoing work is expected to support experimental efforts across fields like quantum information science, magnetic devices, and ultrafast optics.

For those interested in the original research publication, it is available via the Journal of Chemical Theory and Computation:
Simulation of 24,000 Electron Dynamics: Real-Time TDDFT with Real-Space Multigrids

Article citation: Phys.org - Researchers simulate tens of thousands of electrons in real time (May 21, 2025).

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