arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2007.11912cond-mat.dis-nncond-mat.softphysics.comp-ph
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按数量级放大非晶材料的晶格动力学

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

摘要:

我们推广的非仿射粘弹性理论与大型,良好的采样系统的任意化学复杂性。考虑到预测的机械和振动性质的非晶系统与原子的分辨率,我们提出了一个扩展的核多项式方法(KPM)的振动态密度(VDOS)和本征模式的计算,包括$Γ$相关的仿射力场,这是一个关键成分的晶格动力学计算的粘弹性。我们表明,结果收敛以及通过直接对角化(DD)的Hessian(动态)矩阵得到的解决方案。众所周知,DD方法对于具有$N=10^4$原子或更大原子的系统具有过高的计算要求。相反,这里开发的KPM方法允许将实际材料的晶格动力学计算扩展到$10^6$原子,使用$N$的计算时间和内存消耗具有非常有利的(线性)缩放。

英文摘要:

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 calculations 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 $N$.

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