变分二阶密度矩阵优化中的子系统约束：消除离解行为
Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior
摘要：
以前对双原子分子的研究表明，当N-可表示性在通常的二指标（P，Q，G）甚至三指标（T1，T2）条件下施加时，变分二阶密度矩阵理论在离解极限方面存在严重问题[H. van Aggelen等人，11，5558（2009）]。异质结分子倾向于离解成部分带电的原子。在本文中，我们介绍了一个一般类的N-可表示性条件，称为子系统的约束，并表明，他们治愈的解离问题，在一点额外的计算成本。作为数值例子，研究了BeB+的单重态势能面。延伸到多原子分子，更多的子系统的选择，可以确定，也进行了讨论。
英文摘要：
A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P, Q, G) or even three-index (T1, T2) conditions [H. van Aggelen et al., Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called subsystem constraints, and show that they cure the dissociation problem at little additional computational cost. As a numerical example the singlet potential energy surface of BeB+ is studied. The extension to polyatomic molecules, where more subsystem choices can be identified, is also discussed.
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