Many-body electronic responses such as dispersion and polarization (at and beyond dipole order) present fundamental challenges in the simulation of materials at the molecular scale. To address these, an emerging strategy employing embedded quantum oscillators as a coarse-grained representation of such responses has been effective in predicting material properties with remarkable accuracy. However, applications have so far been limited to relatively small system sizes. Here we introduce strategies enabling efficient implementation of this framework on high-performance, heterogeneous CPU–GPU (with multiple Graphic Processing Units) computing platforms thereby increasing significantly the scale of accessible problems. Physical properties are reported for a benchmark system of 10${}^4$ water molecules — to our knowledge, the largest system yet simulated using molecular dynamics with electronically-derived forces.

多体电子响应（例如色散和极化（处于或超过偶极级））在分子规模的材料模拟中提出了基本挑战。为了解决这些问题，采用嵌入式量子振荡器作为这种响应的粗粒度表示的新兴策略已经可以有效地以惊人的精度预测材料性能。但是，到目前为止，应用程序仅限于相对较小的系统大小。在这里，我们介绍一些策略，这些策略可以在高性能，异构CPU-GPU（具有多个图形处理单元）计算平台上有效实施此框架，从而显着增加可访问问题的规模。物理性能报告为基准系统10${}^4$ 水分子-据我们所知，这是迄今为止最大的系统，该系统使用分子动力学和电子衍生力进行模拟。