Complexity reduction in density functional theory: Locality in space and energy.
Complexity reduction in density functional theory: Locality in space and energy.
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DOI：
10.1063/5.0142652
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发表时间：
2023-01
期刊：
影响因子：
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通讯作者：
William Dawson;Eisuke Kawashima;L. Ratcliff;Muneaki Kamiya;L. Genovese;T. Nakajima
中科院分区：
文献类型：
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作者：
William Dawson;Eisuke Kawashima;L. Ratcliff;Muneaki Kamiya;L. Genovese;T. Nakajima
我们介绍了NTChem程序的最新进展，该程序用于在超级计算机Fugaku上进行大规模混合密度泛函理论计算。我们结合联合收割机这些发展与我们最近提出的复杂性降低框架，以评估其措施的片段质量和相互作用的基组和功能的选择的影响。我们进一步利用全电子表象来研究系统在不同能量包络下的碎裂。基于这种分析，我们提出了两种算法计算轨道能量的Kohn-Sham哈密顿量。我们证明，这些算法可以有效地应用于系统组成的数千个原子，并作为一种分析工具，揭示了光谱特性的起源。
We present recent developments of the NTChem program for performing large scale hybrid density functional theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed complexity reduction framework to assess the impact of basis set and functional choice on its measures of fragment quality and interaction. We further exploit the all electron representation to study system fragmentation in various energy envelopes. Building off this analysis, we propose two algorithms for computing the orbital energies of the Kohn-Sham Hamiltonian. We demonstrate that these algorithms can efficiently be applied to systems composed of thousands of atoms and as an analysis tool that reveals the origin of spectral properties.