论文标题
分子电子结构计算的MRCHEM多分辨率分析代码:性能和缩放特性
The MRChem multiresolution analysis code for molecular electronic structure calculations: performance and scaling properties
论文作者
论文摘要
MRCHEM是基于多波维特自适应基础表示的分子电子结构计算的代码。我们提供了我们的实施策略和几项基准计算的描述。在HF理论水平上研究了包含一千多个轨道的系统,重点是缩放特性。借助我们的设计,由于该方法的固有适应性所介绍的隐式筛选,其术语与系统尺寸正式规模相规,实际上具有更好的缩放缩放:所有操作均针对请求的精度执行,这具有将计算成本最小化的双重目的,可以使计算成本最小化并准确控制最终错误。与传统的高斯型轨道软件进行比较,表明MRCHEM在性能方面可能具有竞争力。
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousand orbitals are investigated at the HF level of theory, with an emphasis on scaling properties. With our design, terms which formally scale quadratically with the system size, in effect have a better scaling because of the implicit screening introduced by the inherent adaptivity of the method: all operations are performed to the requested precision, which serves the dual purpose of minimizing the computational cost and controlling the final error precisely. Comparisons with traditional Gaussian-type orbitals based software, show that MRChem can be competitive with respect to performance.