Schurkus Henry F, Ochsenfeld Christian
Chair of Theoretical Chemistry and Center for Integrated Protein Science Munich (CIPSM), Department of Chemistry, University of Munich (LMU), D-81377 Munich, Germany.
J Chem Phys. 2016 Jan 21;144(3):031101. doi: 10.1063/1.4939841.
An atomic-orbital (AO) reformulation of the random-phase approximation (RPA) correlation energy is presented allowing to reduce the steep computational scaling to linear, so that large systems can be studied on simple desktop computers with fully numerically controlled accuracy. Our AO-RPA formulation introduces a contracted double-Laplace transform and employs the overlap-metric resolution-of-the-identity. First timings of our pilot code illustrate the reduced scaling with systems comprising up to 1262 atoms and 10 090 basis functions. .
提出了一种随机相位近似（RPA）相关能的原子轨道（AO）重新表述，可将陡峭的计算标度降低到线性，从而能够在具有完全数值控制精度的普通台式计算机上研究大型系统。我们的AO-RPA表述引入了一种压缩双拉普拉斯变换，并采用了重叠度量单位分解。我们的试验代码的首次计时结果表明，对于包含多达1262个原子和10090个基函数的系统，其标度有所降低。
