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Catalysing People-powered Energy in Yorkshire and the Humber [PDF]

open access: yes, 2019
Bridge, Emma   +4 more
core  

Density-functional exchange-energy approximation with correct asymptotic behavior.

Physical review. A, General physics, 1988
Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density.
A. Becke
semanticscholar   +1 more source

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

Physical Review B (Condensed Matter), 1996
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the ...
G. Kresse, J. Furthmüller
semanticscholar   +1 more source

Accurate and simple analytic representation of the electron-gas correlation energy.

Physical Review B (Condensed Matter), 1992
We propose a simple analytic representation of the correlation energy ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$ for a uniform electron gas, as a function of density parameter ${\mathit{r}}_{\mathit{s}}$ and relative spin polarization \ensuremath{
J. Perdew, Yue Wang
semanticscholar   +1 more source

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