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Creators/Authors contains: "Nair, Aditya"

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  1. ; ; ; ; ; ; ; (, Cell)
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  2. ; ; ; (, ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP))
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  3. ; ; (, Physical Review E)
  4. ; ; ; (, Proceedings of the ASME 2017 Conference on Smart Materials, Adaptive Structures and Intelligent Systems)
    Network theory is used to formulate an atomistic material network. Spectral sparsification is applied to the network as a method for approximating the interatomic forces. Local molecu- lar forces and the total force balance is quantified when the inter- nal forces are approximated. In particular, we compare spectral sparsification to conventional thresholding (radial cut-off dis- tance) of molecular forces for a Lennard–Jones potential and a Coulomb potential. The spectral sparsification for the Lennard– Jones potential yields comparable results while spectral sparsi- fication of the Coulomb potential outperforms the thresholding approach. The results show promising opportunities which may accelerate molecular simulations containing long-range electri- cal interactions which are relevant to many multifunctional ma- terials. 
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