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Leading correction to the local density approximation of the kinetic energy in one dimension
Author(s) -
Kieron Burke
Publication year - 2020
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0002287
Subject(s) - semiclassical physics , harmonic oscillator , eigenvalues and eigenvectors , gravitational singularity , dimension (graph theory) , term (time) , density functional theory , orbital free density functional theory , mathematics , kinetic energy , statistical physics , physics , quantum mechanics , mathematical analysis , local density approximation , quantum , pure mathematics
A mathematical framework is constructed for the sum of the lowest N eigenvalues of a potential. Exactness is illustrated on several one-dimensional systems (harmonic oscillator, particle in a box, and Poschl-Teller well). Semiclassical expansion yields the leading corrections for finite systems, identifying the error in common gradient expansions in density functional theory. Some singularities can be avoided when evaluating the correction to the leading term. Correcting the error in the gradient expansion greatly improves accuracy. The relevance to practical density functional calculations is discussed.

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