缩放比例
线性比例尺
先验与后验
公制(单位)
可微函数
数学
算法
分辨率(逻辑)
线性系统
统计物理学
应用数学
数学分析
计算机科学
物理
几何学
人工智能
哲学
经济
认识论
运营管理
大地测量学
地理
作者
Alexander J. Sodt,Joseph E. Subotnik,Martin Head‐Gordon
摘要
Two modifications of the resolution of the identity (RI)/density fitting (DF) approximations are presented. First, we apply linear scaling and J-engine techniques to speed up traditional DF. Second, we develop an algorithm that produces local, accurate fits with effort that scales linearly with system size. The fits produced are continuous, differentiable, well-defined, and do not require preset fitting domains. This metric-independent technique for producing a priori local fits is shown to be accurate and robust even for large systems. Timings are presented for linear scaling RI/DF calculations on large one-, two-, and three-dimensional carbon systems.
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