中文

Momentum space properties from coordinate space electron density

原子物理 2009-11-11 v1 材料科学

摘要

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum space properties, starting exclusively from the coordinate space electron density. Numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be and Ne and for 1s1 2s11s^1~2s^1 singlet electronic excited state for Helium by calculating the Compton profiles and the <pn><p^n> expectation values derived from given coordinate space electron densities.

关键词

引用

@article{arxiv.physics/0502010,
  title  = {Momentum space properties from coordinate space electron density},
  author = {M. K. Harbola and Rajendra R. Zope and Anjali Kshirsagar and Rajeev K. Pathak},
  journal= {arXiv preprint arXiv:physics/0502010},
  year   = {2009}
}

备注

4 pages, 1 figure