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Exploring the high pressure phase diagrams of light elements using large scale ab-initio molecular dynamics simulations
I. Tamblyn and S.A. Bonev 22nd International Symposium on High Performance Computing Systems and Applications, 154-160 (2008) This work demonstrates how first-principles molecular dynamics simulations can be leveraged on high-performance computing platforms to model the complex and often non-intuitive properties that matter exhibits under extreme pressure and temperature conditions. The authors describe the application of large-scale ab-initio methods to explore the phase diagrams of light elements such as hydrogen and lithium, which undergo dramatic structural and electronic transformations at high pressures. The paper highlights the computational strategies and parallel scaling approaches needed to make these demanding simulations tractable, and discusses the physical insights gained into phase transitions and material behavior at conditions relevant to planetary interiors and high-pressure physics experiments. |
