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n-kinetic, and correlation-current-density effects. The book further describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT.978-3-642-07419-6978-3-662-09624-6
繁殖
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Introduction,onsider a system of . electrons in an arbitrary time-dependent external field ... such that ..(.)-∇.(.). This system of interacting particles and its evolution in time is described by the non-relativistic time-dependent Schrödinger equation. Q-DFT is the construction of a model system of . whose den
FRONT
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,Schrödinger Theory from the Perspective of ‘Classical’ Fields Derived from Quantal Sources,classical’ fields and their quantal sources . The terminology ‘classical’ is employed in the original sense of fields as pervading all space, and not necessarily as solutions of Maxwell’s equations. The description of a quantum system, and of its energy and energy components in terms of fields, p
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Quantal Density Functional Theory,l Hohenberg-Kohn-Sham density functional theory –. The basic idea, in common with Kohn-Sham density functional theory (KS-DFT) to be described more fully in the next chapter, is the construction of a model system of . Fermions whereby the density .(..)/.(.) and energy .(.) / . equivalent to
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The Hohenberg-Kohn Theorems and Kohn-Sham Density Functional Theory,ctronic structure in atomic and condensed matter physics, and in quantum chemistry. In this chapter we describe the . exact framework of the theory. We begin by explaining the two theorems of Hohenberg and Kohn (HK) . These theorems then constitute the basis of Kohn-Sham density functional theory
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