Derivation of Quantal Hyper-Netted Chain Equation from the Kohn-Sham Theory

概要

論文の詳細を見る
A quantal hyper-netted chain (HNC) equation for a quantum fluid, which was derived previously by extending Percus' functional expansion method to quantum systems, is shown to be obtained from the Kohn-Sham scheme, which is a method of dealing with an inhomogeneous electron gas in the ground state. This quantal HNC approximation also provides an integral equation for the density distribution n(r∣U) induced by imposition of an arbitrary external potential U(r), which is valid in the case of almost constant density. By following the Kohn-Sham scheme, the terms of the quantal direct correlation function, in the non-local form whose gradient expansion involves all terms of quantal direct correlation function, in the non-local form whose gradient expansion involves all terms of type ∇^<2k-m>n(r)・∇^m_n(r); this expression results in a new integral for n(r∣U), which is applicable to the case of not necessarily almost constant density. In addition, it is shown that any integral equation for n(r∣U) in an inhomogeneous system in a self-consistent manner; this χ_Q is to be used again in the integral equation for n(r∣U), which is described in terms of χ_Q. It should be emphasized that these two integral equations for n(r∣U) are applicable to both the charged and neutral fluids at zero or non-zero temperature.
理論物理学刊行会の論文
1978-01-25