Spin-Polarized Conceptual Density Functional Theory from the Convex Hull
Michelle Richer,
Farnaz Heidar-Zadeh,
Mar Ríos-Gutiérrez
et al.
Abstract:We present a new, nonarbitrary, internally consistent,
and unambiguous
framework for spin-polarized conceptual density-functional theory
(SP-DFT). We explicitly characterize the convex hull of energy, as
a function of the number of electrons and their spin, as the only
accessible ground states in spin-polarized density functional theory.
Then, we construct continuous linear and quadratic models for the
energy. The nondifferentiable linear model exactly captures the simplicial
geometry of the complex hull about… Show more
Until quite recently, Conceptual DFT (CDFT) was mainly based on the energy functional, E[N,v], where the number of electrons N and the external potential v are state variables. One of...
Until quite recently, Conceptual DFT (CDFT) was mainly based on the energy functional, E[N,v], where the number of electrons N and the external potential v are state variables. One of...
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