An explicit approach to conceptual density functional theory descriptors of arbitrary order

作者：Heidar Zadeh Farnaz; Richer Michael; Fias Stijn; Miranda Quintana Ramon Alain; Chan Matthew; Franco Perez Marco; Gonzalez Espinoza Cristina E; Kim Taewon David; Lanssens Caitlin; Patel Anand H G; Yang Xiaotian Derrick; Vohringer Martinez Esteban; Cardenas Carlos; Verstraelen Toon; Ayers Paul W

来源：Chemical Physics Letters, 2016, 660: 307-312.

DOI：10.1016/j.cplett.2016.07.039

We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any smooth and differentiable model of the energy versus the number of electrons. The resulting expressions for global reactivity descriptors (hyperhardnesses and hypersoftnesses), local reactivity descriptors (hyperFukui functions and local hypersoftnesses), and nonlocal response functions are easy to evaluate computationally. Specifically, the explicit formulas for global/local/nonlocal hypersoftnesses of arbitrary order are derived using Bell polynomials. Explicit expressions for global and local hypersoftness indicators up to fifth order are presented.

• 出版日期2016-9-1