Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Pseudopotential study of binding properties of solids within generalized
  gradient approximations: The role of core-valence exchange-correlation   In ab initio pseudopotential calculations within density-functional theory
the nonlinear exchange-correlation interaction between valence and core
electrons is often treated linearly through the pseudopotential. We discuss the
accuracy and limitations of this approximation regarding a comparison of the
local density approximation (LDA) and generalized gradient approximations
(GGA), which we find to describe core-valence exchange-correlation markedly
different. (1) Evaluating the binding properties of a number of typical solids
we demonstrate that the pseudopotential approach and namely the linearization
of core-valence exchange-correlation are both accurate and limited in the same
way in GGA as in LDA. (2) Examining the practice to carry out GGA calculations
using pseudopotentials derived within LDA we show that the ensuing results
differ significantly from those obtained using pseudopotentials derived within
GGA. As principal source of these differences we identify the distinct behavior
of core-valence exchange-correlation in LDA and GGA which, accordingly,
contributes substantially to the GGA induced changes of calculated binding
properties.

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The categories of this paper are: comp-gas
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The categories of this paper are: cmp-lg
33
The categories of this paper are: plasm-ph
3
The categories of this paper are: physics
30
The categories of this paper are: q-alg
8
The categories of this paper are: hep-ex
15
The categories of this paper are: nucl-ex
9
The categories of this paper are: nlin
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The categories of this paper are: solv-int
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The categories of this paper are: bayes-an
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The categories of this paper are: q-fin
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The categories of this paper are: atom-ph
2
The categories of this paper are: math
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The categories of this paper are: math-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: patt-sol