Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism

被引:8
作者
Messud, J. [1 ,2 ]
Dinh, P. M. [1 ,2 ]
Reinhard, P. -G. [3 ]
Suraud, Eric [1 ,2 ]
机构
[1] UPS Univ Toulouse, IRSAMC, Phys Theor Lab, F-31062 Toulouse, France
[2] CNRS, IRSAMC, LPT, F-31062 Toulouse, France
[3] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany
关键词
density functional theory; STO calculations; DENSITY-FUNCTIONAL THEORY; APPROXIMATION; STATES;
D O I
10.1103/PhysRevA.80.044503
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We propose a simplification of the time-dependent self-interaction correction (TD-SIC) method using two sets of orbitals, applying the optimized effective potential (OEP) method. The resulting scheme is called time-dependent "generalized SIC-OEP." A straightforward approximation, using the spatial localization of one set of orbitals, leads to the "generalized SIC-Slater" formalism. We show that it represents a great improvement compared to the traditional SIC-Slater and Krieger-Li-Iafrate formalisms.
引用
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页数:4
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