Aiichiro Nakano

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

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), and PHYS516 (Methods of Computational Physics). 

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.