请问第一性原理MD最大可以算得动多大的体系呢？ - 分子模拟 (Molecular Modeling) - 计算化学公社
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CP2K、ABACUS等可以使用局域轨道基组的软件跑几千原子没有难度。如果有上千CPU核心的HPC，甚至可以跑几万原子。你的体系显然适合局域轨道基组。 至于“最大”，只要能申请到足够高效的HPC，百万原子也不是问题，Gordon-Bell Prize经常有这种类型的项目上榜。
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