Correlated electronic structure nonlinear response methods for structured environments

被引：0

作者：

Mikkelsen, Kurt V. ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, HC Orsted Inst, DK-2100 Copenhagen O, Denmark

来源：

ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B | 2005年 / 4A-4B卷

关键词：

heterogeneous dielectric media; quantum mechanical-classical mechanical; correlated electronic structure response methods; multiconfigurational self-consistent field; coupled cluster;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We consider a brief outline of structural environment models where correlated electronic structure response methods are utilized for the determination of nonlinear optical properties of molecules. The presentation provides theory and applications of a heterogeneous dielectric media model and a quantum mechanical-classical mechanical model at the level of correlated electronic structure response methods. The correlated electronic structure response methods include (i) the multiconfigurational self-consistent field (MCSCF) method and (ii) the coupled cluster (CC) method.

引用

页码：966 / 971

页数：6