Heat Flux for Many-Body Interactions: Corrections to LAMMPS
Heat Flux for Many-Body Interactions: Corrections to LAMMPS
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DOI：
10.1021/acs.jctc.9b00252
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发表时间：
2019-10-01
影响因子：
5.5
通讯作者：
Wilmer, Christopher E.
中科院分区：
文献类型：
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作者：
Boone, Paul;Babaei, Hasan;Wilmer, Christopher E.
基于维里应力张量的瞬时热通量，这是使用LAMMPS，是只包含成对相互作用的模拟的一小部分是有效的。对于包含使用3-或4-体势的多体相互作用的系统，需要更完整的推导。我们已经创建了一个软件补丁LAMMPS，实现正确的热通量计算方法的3-和4-体势的基础上，由Torii等人的推导。（J.Chem.Phys.2008，128，044504）使用两个示例系统，未修正的多体位热通量程序中的误差是显著的，几乎达到了多体位热通量程序的100%。因此，总热通量计算的误差与通过多体势传递的总热通量的比例成正比。该误差可能对使用Green-Kubo方法或使用瞬时热通量的任何NEMD方法计算的热导率产生影响。我们建议所有使用LAMMPS进行热通量计算的研究人员，其中显着的热量是通过多体势传递的，采用校正后的代码。
The virial stress tensor-based instantaneous heat flux, which is used by LAMMPS, is only valid for the small subset of simulations that contain only pairwise interactions. For systems that contain many-body interactions using 3- or 4-body potentials, a more complete derivation is required. We have created a software patch to LAMMPS that implements the correct heat flux calculation approach for 3- and 4-body potentials, based on the derivation by Torii et al. (J. Chem. Phys. 2008, 128, 044504) Using two example systems, the error in the uncorrected code for many-body potential heat flux is shown to be significant and reaches nearly 100% of the many-body potential heat flux for the systems we studied; hence, the error of the total heat flux calculation is proportional to the fraction of the total heat flux transferred through the many-body potentials. This error may have consequences for thermal conductivities calculated using the Green-Kubo method or any NEMD method that uses the instantaneous heat flux. We recommend that all researchers using LAMMPS for heat flux calculations where significant heat is transferred via the many-body potentials adopt the corrected code.