Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems

被引：39

作者：

Burow, Asbjoern M. ^{[1
]}

Sierka, Marek ^{[1
]}

机构：

[1] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 10期

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL THEORY; FAST MULTIPOLE METHOD; GAUSSIAN-BASIS SETS; ZETA-VALENCE QUALITY; NUMERICAL-INTEGRATION; POLYATOMIC-MOLECULES; CORRELATION-ENERGY; QUANTUM-CHEMISTRY; APPROXIMATION;

D O I：

10.1021/ct200412r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An adaptive numerical integration scheme for efficient evaluation of the exchange-correlation term using localized basis functions and atom-centered grids is presented. The method treats molecules and systems with periodic boundary conditions on an equal footing. Its computational efficiency and O(N) scaling with the system size is achieved by a hierarchical spatial grouping of basis functions and grid points using an octree. This allows for an efficient screening of negligible contributions and an optimal use of hardware-optimized matrix matrix multiplication subroutines, such as BIAS. The implementation of the method within the TURBOMOLE program package demonstrates consistent accuracy and efficiency across molecular and periodic systems.

引用

页码：3097 / 3104

页数：8

共 57 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].