About: Simulating atomic evolution for the mechanics and structure of materials presents an ever-growing challenge due to the huge number of degrees of freedom borne from the high-dimensional spaces in which increasingly high-fidelity material models are defined. To efficiently exploit the domain-, data-, and approximation-based hierarchies hidden in many such problems, we propose a trilateration-based multilevel method to initialize the underlying optimization and benchmark its application on the simple yet practical Lennard-Jones potential. We show that by taking advantage of a known hierarchy present in this problem, not only a faster convergence, but also a better local minimum can be achieved comparing to random initial guess.   Goto Sponge  NotDistinct  Permalink

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  • Simulating atomic evolution for the mechanics and structure of materials presents an ever-growing challenge due to the huge number of degrees of freedom borne from the high-dimensional spaces in which increasingly high-fidelity material models are defined. To efficiently exploit the domain-, data-, and approximation-based hierarchies hidden in many such problems, we propose a trilateration-based multilevel method to initialize the underlying optimization and benchmark its application on the simple yet practical Lennard-Jones potential. We show that by taking advantage of a known hierarchy present in this problem, not only a faster convergence, but also a better local minimum can be achieved comparing to random initial guess.
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  • Thermodynamics
  • Intermolecular forces
  • Theoretical chemistry
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