Dcdftbmd developed in our group was an efficient quantum chemical calculation code based on the divide-and-conquer density functional tight-binding (DC-DFTB) method. The bottleneck for its applications to over tens of million atoms was the required memory size. Herein, we optimized array setting and a newly implemented direct self-consistent charge (SCC) algorithm. Using 6144 nodes of the supercomputer Fugaku, the modified code enabled energy calculations at the SCC and non-SCC levels for approximately 5.4 × 107 and 1.1 × 108 atoms, respectively.
Quantum Chemical Calculations for up to One Hundred Million Atoms Using Dcdftbmd Code on Supercomputer Fugaku
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