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cond-mat.mtrl-sci2022
Effect of exchange-correlation and core-electron approximations on the calculated superconducting transition temperature of palladium hydride
Samaneh Sadat Setayandeh, Tim Gould, Toktam Morshedloo +1
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon b…
cond-mat.mtrl-sci2014★ 3 cited
Atomic correlation energies and the generalized gradient approximation
Kieron Burke, Antonio Cancio, Tim Gould +1
Careful extrapolation of atomic correlation energies suggests that tends to as tends to infinity, where is the atomic number, is known, and …
cond-mat.mtrl-sci2014
A comment on "Interlayer interactions in graphites" [Chen et al., Sci. Rep. 3, 3046 (2013)]
Tim Gould, Tomas Bucko, Sebastien Lebegue
Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der…