Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions

Havu V.; Blum V.; Havu P.; Scheffler M.

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Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions

机译：使用数字基函数进行全电子电子结构计算的有效O（N）积分

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We consider the problem of developing O (N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches.

机译：当以数字原子为中心的轨道作为基本函数执行电子结构计算时，我们考虑开发许多中央操作所需的基于O（N）缩放网格的操作的问题。我们概述了本地化算法的整体公式，特别是本地化网格批次的创建。网格分区方案的选择在基于网格的操作的性能和内存消耗中起着重要作用。研究了三种不同的自上而下的分区方法，并将它们与形式上更为严格但自上而下的昂贵算法进行了比较。我们表明，从概念上讲，简单的自上而下的网格划分方案可以实现与更严格的自下而上的方法基本相同的效率。

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来源
《Journal of Computational Physics》 |2009年第22期|共13页
作者
Havu V.; Blum V.; Havu P.; Scheffler M.;
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原文格式 PDF
正文语种 eng
中图分类数学物理方法;
关键词
Atom-centered basis functions; Density functional theory; Electronic structure theory; Numerical integration grid; Spatial partitioning;

机译：以原子为中心的基函数;密度泛函理论;电子结构理论;数值积分网格;空间划分;

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专利

1. Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions [J] . Havu V., Blum V., Havu P., Journal of Computational Physics . 2009,第22期

机译：使用数字基函数进行全电子电子结构计算的有效O（N）积分
2. Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions [J] . Taisuke Ozaki Physical review . 2010,第7期

机译：具有局部基函数的大规模电子结构计算的有效低阶缩放方法
3. Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional [J] . No?l Y., De La Pierre M., Maschio L., International Journal of Quantum Chemistry . 2012,第9a10期

机译：铁橄榄石的电子结构，介电特性和红外振动光谱：从头开始进行的全电子高斯基集和B3LYP功能模拟
4. Numerical Integration of Bivariate Functions Using Fluctuationlessness Theorem with a Trigonometric Basis Function to Deal with Highly Oscillatory Functions [C] . ERCAN GUERVIT, N. A. BAYKARA, METIN DEMIRALP WSEAS International Conferences . 2009

机译：具有三角性基础函数的二抗体定理的二抗体函数的数值整合，以处理高度振荡功能
5. New methodology for computationally efficient electronic structure calculations and database of electronic structure [D] . Keegan, Michael Andrew 1999

机译：用于计算有效的电子结构计算和电子结构数据库的新方法
6. Chemical Theory and Computation Special Feature: Auxiliary basis expansions for large-scale electronic structure calculations [O] . Yousung Jung, Alex Sodt, Peter M. W. Gill, 2005

机译：化学理论与计算特殊功能：大规模电子结构计算的辅助基础扩展
7. GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions [O] . William P. Huhn, Björn Lange, Victor Wen-zhe Yu, 2020

机译：使用局部数字原子为中心基函数的GPU加速全电子电子结构理论
8. Electrical and Thermal Transport Calculations in Nanostructured Materials by All-Electron Mixed-Basis ab Initio Program TOMBO. [R] . Yoshiyuki, K. 2012

机译：纳米结构材料的电和热传输通过全电子混合基础从头计划TOmBO计算。

Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions

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