分子Binding Energies的配分密度泛函理论
Molecular Binding Energies from Partition Density Functional Theory
摘要：
通过标准Kohn-Sham密度泛函理论的近似分子计算通过分区密度泛函理论对分离片段进行自洽计算而精确再现[Phys. Rev. A 82，024501（2010）]。我们用小的双原子分子的结合曲线来说明这一点。我们发现，在所有情况下，分配能定性相似，数值接近实际的结合能。我们讨论了相关的分区潜力的定性特征。
英文摘要：
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501 (2010)]. We illustrate this with the binding curves of small diatomic molecules. We find that partition energies are in all cases qualitatively similar and numerically close to actual binding energies. We discuss qualitative features of the associated partition potentials.
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