论文标题
应用于PNOF相关计算的身份近似的分辨率
Resolution of the identity approximation applied to PNOF correlation calculations
论文作者
论文摘要
在这项工作中，开发了Piris天然轨道功能（PNOF）中所需的代数，以消除身份近似，从而导致了一个名为Donof-RI的实施。算术缩放从五阶降低到四阶，并且内存缩放从四阶降低到三阶，从而可以节省大量计算时间。 Donof-RI计算完全收敛后，可以执行具有四中性电子排斥积分的重新启动，以消除辅助基集集中不完整的效果，并迅速收敛至确切的结果。与PNOF7相比，PNOF7-RI在研究数值结果以及PNOF7-RI实现的速度上，已经对拟议的方法进行了测试，以研究数值结果以及其他关注的分子。
In this work, the required algebra to employ the resolution of the identity approximation within Piris Natural Orbital Functional (PNOF) is developed, leading to an implementation named DoNOF-RI. The arithmetic scaling is reduced from fifth-order to fourth-order, and the memory scaling is reduced from fourth-order to third-order, allowing significant computational time savings. After the DoNOF-RI calculation has fully converged, a restart with four-center electron repulsion integrals can be performed to remove the effect of the auxiliary basis set incompleteness, quickly converging to the exact result. The proposed approach has been tested on cycloalkanes and other molecules of general interest to study the numerical results as well as the speed-ups achieved by PNOF7-RI when compared with PNOF7.
