Some aspects on the Bloch-Lindgren equation and a comparison with the partitioning technique

被引:2
作者
Lowdin, PO
机构
[1] Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden
[2] Univ Florida, Dept Phys, Florida Quantum Theory Project, Gainesville, FL 32611 USA
[3] Univ Florida, Dept Chem, Florida Quantum Theory Project, Gainesville, FL 32611 USA
来源
ADVANCES IN QUANTUM CHEMISTRY, VOL 30: MODERN TRENDS IN ATOMIC PHYSICS | 1998年 / 30卷
关键词
D O I
10.1016/S0065-3276(08)60520-1
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
After a brief introduction of the intuitive idea of replacing the ordinary Schrödinger equation with a simpler relation involving a model Hamiltonian and a set of model functions, a strict derivation of the nonlinear form of the Schrödinger equation is given by using a skew-projector Θ associated with two linear subspaces, which justifies this approach. In the case when the Hamiltonian has the form H = Ho + V, the Bloch and Bloch-Lindgren equations are derived, and their solutions in terms of power series in V are discussed. Since the model Hamiltonian does not depend explicitly on the energy E, the attempts to use this approach to build a bridge between the semi-empirical and ab-initio methods in quantum chemistry are briefly reviewed. Finally a comparison of the treatment of similar systems by means of conventional partitioning technique is given, and the problem of the derivation of the wave and reactions operator in a generalized closed form of perturbation theory is discussed. © 1998 Academic Press Inc.
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页码:415 / 432
页数:18
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