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abacus-md.md
本教程旨在介绍 ABACUS 中的分子动力学功能,分子动力学模拟重要的一件事情是如何选取精度和效率的平衡,其中精度高低主要取决于势函数的准确程度,而效率主要受限于求出每个原子的能量和受力的计算量。 经典分子动力学(Classical MD,简称 CMD):通过构建 ...
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