Archê: New Orbital-Free Molecular Dynamics Code for Fast Equation of State Calculations
Researchers have developed Archê, an orbital-free molecular dynamics code that rapidly computes equations of state for plasma systems using a self-consistent field approach. The code incorporates two acceleration algorithms that speed up convergence by up to six times and demonstrates linear computational complexity with respect to system size. The tool offers significant performance advantages, achieving order-of-magnitude speedups on GPUs compared to traditional CPU implementations, making it valuable for high-temperature plasma physics research.
Archê is a new orbital-free molecular dynamics (OFMD) code designed to efficiently calculate equations of state in plasma conditions. The code employs a self-consistent field (SCF) approach to compute electronic density and implements two novel acceleration algorithms: one that initializes density from previous timesteps and applies it to new nuclear positions, and another that mixes initial and final densities at each SCF iteration to minimize approximate free energy. Validation against Kohn-Sham density functional theory software (Abinit) for aluminum equations of state required a correction term derived from average-atom models. The code demonstrates exceptional computational efficiency, with linear scaling relative to atom count and grid points, and achieves order-of-magnitude speedups on single GPUs compared to 256 CPUs. Notably, execution time decreases with increasing temperature, contrasting with Kohn-Sham orbital-based simulations.
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- arXiv physicsCenter
Arch\^e, an orbital-free molecular dynamics code for fast production of equations of state
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