Scaling up the lattice dynamics of amorphous materials by orders of magnitude

Ivan Kriuchevskyi, Vladimir V. Palyulin, Rico Milkus, Robert M. Elder, Timothy W. Sirk, Alessio Zaccone
2020 Physical review B  
We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic resolution, we propose an extension of the Kernel Polynomial Method (KPM) for the computation of the vibrational density of states (VDOS) and the eigenmodes, including the Γ-correlator of the affine force-field, which is a key ingredient of lattice-dynamic
more » ... ons of viscoelasticity. We show that the results converge well to the solution obtained by direct diagonalization (DD) of the Hessian (dynamical) matrix. As is well known, the DD approach has prohibitively high computational requirements for systems with N=10^4 atoms or larger. Instead, the KPM approach developed here allows one to scale up lattice dynamic calculations of real materials up to 10^6 atoms, with a hugely more favorable (linear) scaling of computation time and memory consumption with N.
doi:10.1103/physrevb.102.024108 fatcat:nrisutlg2fctpibybn2zq5c4qa