首页> 外文期刊>Physical Review, A. Atomic, molecular, and optical physics >Lower bound on the coefficient of an exchangelike energy for a single bound electron in a screened Coulomb potential
【24h】

Lower bound on the coefficient of an exchangelike energy for a single bound electron in a screened Coulomb potential

机译:筛选的库仑势中单键电子的类交换能量的系数的下界

获取原文
获取原文并翻译 | 示例
           

摘要

The spurious self-interaction energy, which is one-half the integrated electrostatic interaction energy of a normalized electronic charge distribution with the potential field generated by itself, is calculated analytically for a is-like electron charge distribution governed by an attractive screened Hulthen-type model potential. The exact result obtained is used, via an energetic cancellation constraint and a convenient Holder's integral inequality, to deduce an analytical lower bound for the screening-dependent positive coefficient of a negative exchange-like energy term applied routinely in the local-density approximation to density functional theory with Coulomb potentials. The bare Coulomb case is investigated by Sobolev's integral inequality as well.
机译:杂散的自相互作用能,是归一化的电子电荷分布和其自身产生的势场的积分静电相互作用能的一半,是针对由有吸引力的屏蔽Hulthen型控制的类电子电荷分布进行解析计算的模型潜力。通过能量抵消约束和便利的Holder积分不等式,使用获得的精确结果来推导通常用于局部密度近似于密度的负交换类能量项的依赖于筛选的正系数的解析下界库仑势的功能理论。 Sobolev的积分不等式也研究了裸露的库仑情​​况。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号