The LEDO expansion for diatomic overlap densities: application to the density functional theory of molecules

被引:6
|
作者
Kollmar, C [1 ]
Hess, BA [1 ]
机构
[1] Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, D-91058 Erlangen, Germany
关键词
D O I
10.1080/00268970210127960
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
The limited expansion of differential overlap (LEDO) approach for the expansion of diatomic overlap densities in terms of mono-centre densities is discussed in the context of density functional theory (DFT). It is shown that it leads to a particularly simple construction scheme for major parts of the secular matrix, i.e. the electron-electron interaction and the exchange-correlation potential: using the LEDO expansion coefficients, matrix elements between atomic orbitals located on different centres can be expressed in terms of the corresponding mono-centre elements, thus allowing the reduction of three-centre and four-centre integrals to two-centre integrals. This results in the first DFT method with formal N-2 scaling for the construction of the secular matrix, with N being the dimension of the atomic orbital (AO) basis set. Test calculations show that numerical agreement with the results of conventional DFT calculations is excellent.
引用
收藏
页码:1945 / 1955
页数:11
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