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20132021
most citedFirst-principles energetics of water: a many-body analysis

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cond-mat.mtrl-sci2019

Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential

Albert P. Bartók, Jonathan R. Yates

We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Bl…