The single electron local kinetic energy is rigorously defined and explained based on Schrdinger equation for an electronic system. Its uniqueness and asymptotic behavior are demonstrated through two theorems, thereby...The single electron local kinetic energy is rigorously defined and explained based on Schrdinger equation for an electronic system. Its uniqueness and asymptotic behavior are demonstrated through two theorems, thereby clarifying the problem of arbitrary choice of the kinetic energy functional in density functional theory. The adequate models of the kinetic energy functional that satisfy the condition are suggested.展开更多
文摘The single electron local kinetic energy is rigorously defined and explained based on Schrdinger equation for an electronic system. Its uniqueness and asymptotic behavior are demonstrated through two theorems, thereby clarifying the problem of arbitrary choice of the kinetic energy functional in density functional theory. The adequate models of the kinetic energy functional that satisfy the condition are suggested.
