New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles

• 作者: O. Gorkusha V. Zavodinsky
• 来源期刊: 材料科学建模与数值模拟(英文)
• 学科: 化学
• 关键词: ORBITAL Free KINETIC FUNCTIONAL Modeling NANOSYSTEMS
• 年，卷（期）: 2015,（2）
• 页码范围: 39-47
• 页数: 9页
• 分类号: O6

摘要

Development of the orbital-free (OF) approach of the density functional theory (DFT) may result in a power instrument for modeling of complicated nanosystems with a huge number of atoms. A key problem on this way is calculation of the kinetic energy. We demonstrate how it is possible to create the OF kinetic energy functionals using results of Kohn-Sham calculations for single atoms. Calculations provided with these functionals for dimers of sp-elements of the C, Si, and Ge periodic table rows show a good accordance with the Kohn-Sham DFT results.