Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, Hungary.
J Chem Phys. 2011 Jul 28;135(4):044106. doi: 10.1063/1.3607313.
Ensemble non-interacting kinetic energy functional is constructed for spherically symmetric systems. The differential virial theorem is derived for the ensemble. A first-order differential equation for the functional derivative of the ensemble non-interacting kinetic energy functional and the ensemble Pauli potential is presented. This equation can be solved and a special case of the solution provides the original non-interacting kinetic energy of the density functional theory.
为球对称体系构造了一个相互作用无关的动能泛函。推导出了该系综的微分维里定理。给出了一个关于系综相互作用无关动能泛函和系综 Pauli 势的函数导数的一阶微分方程。这个方程可以求解，解的一个特例给出了密度泛函理论的原始相互作用无关动能。
