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Hello! I am a computational scientist with expertise in molecular modeling, soft matter physics and high-performance computing.

In a nutshell, my studies are devoted to two complementary topics. First, I am interested in explaining intriguing phenomena at atomic, molecular and nanometer scales in the area of soft materials design. Second, I develop tools and methods to improve molecular simulation both in calculation speed and statistical quality.

My research ideas are inspired by the beauty of Nature, the symmetry of its structures and the irreversible, away-from-equilibrium nature of its dynamics. I found that many fascinating behaviors occurring at nano scales, if better understood, can be leveraged for engineering novel materials and devices.

You can reach me at ndactrung at gmail dot com, or LinkedIn, for consulting with molecular modeling, scientific computing, GPU programming, or any collaboration opportunities.

You can also find my published research on Google Scholar

Highlights -- News

• • 7/2024: The PME Pathways in Molecular Engineering program concluded successfully. My computational module helped students explore the fascinating field of computational chemistry, molecular engineering and scientific computing!

  • 4/2024: I taught GPU programming at the ICTP School on Parallel Programming and Parallel Architecture for High Performance Computing in Kathmandu, Nepal.

  • 2/2024: GPU support for Smoothed Particle Hydrodynamics (SPH) and energy-conserving Dissipative Particle Dynamics (DPD) are now available in the GPU package in LAMMPS.

  • 9/2023: I gave an invited talk, titled "LAMMPS: A flexible tool for particle-based modeling at multiple length scales", at the CECAM workshop for soft matter simulations, showing outstanding LAMMPS features that benefit soft matter simulation studies.

  • 7/2023: I taught the computational module at the Pathways to Molecular Engineering summer school at U of Chicago, showing students how to design dye molecules for solar cells using quantum chemistry and HPC.

  • 3/2023: My work on the GPU version of the AMOEBA and HIPPO, two sophisticated polarizable force fields, for LAMMPS is now available for public use.