Department of Chemistry
“Cancer oncology techniques based on ion radiation such as proton beam cancer therapy have emerged as potentially promising alternatives to the traditional radiation oncology approaches based on X/gamma-ray photon radiation. This is primarily because tumor cells can be more precisely targeted, thanks to the convenient energy deposition profile of ion irradiation.
At the same time, there remain great scientific questions in how electronic excitations caused by ion beam radiation induce DNA damage at the molecular level, in comparison to traditional ionizing radiation. In order to tackle this scientific challenge of great societal importance, we develop a massively-parallel computer program to simulate the quantum dynamics of electronic excitations in DNA under proton irradiation.
Research Computing is an invaluable resource that my Ph.D. students and post-doctoral researchers use to develop this state-of-the-art computer program, which must utilize a large number of processors simultaneously to simulate the quantum dynamics.
DNA for water
Having access to local high-performance computers like Dogwood at UNC gives us an important advantage in research because we need to quickly test and improve the high-performance computer code in development. In this regard, it is great that Research Computing provides access to modern high-performance computers (HPC) resources including high-end processors like Intel’s KNL processors in addition to GPU resources.”
This work is currently supported by two NSF grants:
NSF (CISE-OAC), “NSCI: SI2-SSE: Time Stepping and Exchange-Correlation Modules for Massively Parallel Real-time Time-dependent DFT”
NSF (CHE-CTMC), “First-Principles Simulation of Electronic Excitation Dynamics in Water and DNA under Proton Irradiation”
Electronic Excitation Dynamics in Liquid Water under Proton Irradiation
K. G. Reeves and Y. Kanai
Scientific Reports, 7, 40379 (2017)
Electronic Stopping Power in Liquid Water for Protons and Alpha-particles from First Principles
K.G. Reeves, Y. Yao, Y. Kanai
Phys. Rev. B (Rapid Comm.), 94, 041108(R) (2016)
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers
A. Schleife, E. Draeger, V. Anisimov, A. Correa, Y. Kanai
Computing in Science and Engineering, 16, 54 (2014) – Special Topic Issue on Advances in Leadership Computing