Aiichiro Nakano

Professor of Computer Science, Physics & Astronomy, Chemical Engineering & Materials Science, and Biological Sciences

Ph.D. University of Tokyo, Japan, 1989

Contact Information

Collaboratory for Advanced Computing and Simulations (CACS)
Department of Computer Science
Department of Physics & Astronomy
Mork Family Department of Chemical Engineering & Materials Science
Department of Biological Sciences/Molecular & Computational Biology
University of Southern California
3651 Watt Way, VHE 614
Los Angeles, CA 90089-0242

Tel: 213-821-2657
Fax: 213-821-2664

Research Interests

High-end scientific computing on geographically distributed parallel supercomputers and virtual environment:

  • Divide-conquer-recombine simulation algorithms based on spatial locality with low time/space/bandwidth complexity and tight error control.

  • A space-time-ensemble parallel approach based on temporal locality to predict long-time dynamics.

  • Metascalable ("design once, scale on new architectures") parallel-and-distributed supercomputing frameworks.

  • Immersive and interactive visualization and analytics of large scientific datasets (billion-atom chemical bond networks).

  • Hierarchical simulations and validation that automatically embed quantum-mechanical and atomistic calculations within continuum calculation on demand with guaranteed quality-of-solutions.

  • High-end computational materials science.

We have demonstrated:

  • Unprecedented scales of quantum-mechanically accurate and well validated, chemically reactive molecular dynamics (MD) simulations--8.5 billion-atom reactive molecular dynamics (RMD) and 39.8 trillion electronic degrees-of-freedom (50.3 million-atom) quantum molecular dynamics (QMD) in the framework of density functional theory--in addition to 5.0 trillion-atom space-time multiresolution MD, with parallel efficiency over 0.98 on 786,432 Blue Gene/Q processors.

  • An automated execution of hierarchical QMD/MD simulation on a Grid of 6 supercomputer centers in the US and Japan, in which the number of processors changed dynamically on demand and resources were allocated and migrated dynamically in response to unexpected faults.

  • Real-time visualization of a billion-atom chemical bond network, with an embedded graph-based topological analysis.


Collaboratory for Advanced Computing and Simulations (CACS)

With Professors Priya Vashishta and Rajiv Kalia, I have co-founded CACS in 2002. The vision of CACS is:

Dual-degree Graduate Education in High Performance Computing and Simulations

At USC, we have introduced a dual-degree program that allows students to obtain a Ph.D. in the physical sciences/engineering and an MS in Computer Science (CS). I have developed an MSCS program with specialization in High Performance Computing and Simulations (MSCS-HPCS), for which I serve as the faculty coordinator. For the MSCS-HPCS program, I have developed HPCS courses: CSCI596 (Scientific Computing and Visualization), CSCI653 (High Performance Computing and Simulations), PHYS516 (Methods of Computational Physics), and CSCI699 (Extreme-Scale Quantum Simulations). 

Minority Research and Education

CACS organizes annual Computational Science Workshops for Underrepresented Groups (CSWUG) to provide undergraduate students and mentors from underrepresented groups with hands-on experience in HPCS.