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Resolution-of-Identity Hartree-Fock(RI-HF)エネルギーと勾配の解析を、複数GPUを用いて計算するアルゴリズムを実装。特に中・小サイズ (10-100原子)において、高スループットの第一原理分子ダイナミクスシミュレーション用に設計されたもの
https://arxiv.org/abs/2407.19614
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論文概要
Resolution-of-Identity Hartree-Fock(RI-HF)エネルギーと勾配の解析を、複数GPUを用いて計算するアルゴリズムを実装。特に中・小サイズ (10-100原子)において、高スループットの第一原理分子ダイナミクスシミュレーション用に設計されたもの
論文を理解する上で重要な図など
論文リンク
https://arxiv.org/abs/2407.19614
The text was updated successfully, but these errors were encountered: