Despite the enormous success and popularity of density-functional theory,systematic verification and validation studies are still limited in number and scope.Here,we propose a protocol to test publicly available pseud...Despite the enormous success and popularity of density-functional theory,systematic verification and validation studies are still limited in number and scope.Here,we propose a protocol to test publicly available pseudopotential libraries,based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies,band structure,cohesive energy and pressure.Adopting these criteria we obtain curated pseudopotential libraries(named SSSP or standard solid-state pseudopotential libraries),that we target for high-throughput materials screening(“SSSP efficiency”)and high-precision materials modelling(“SSSP precision”).This latter scores highest among open-source pseudopotential libraries available in theΔ-factor test of equations of states of elemental solids.展开更多
基金This work has been supported by NCCR MARVEL and by H2020 CoE MaX,computing time has been provided by the Swiss National Supercomputing Centre(CSCS)and by PRACE(Project Ids 2016153543 and 2016163963)We also thank Sadas Shankar and Intel Corporation for early support to this project,through their seed funding on“Validated pseudopotentials for electronic-structure simulations”(2009-11).
文摘Despite the enormous success and popularity of density-functional theory,systematic verification and validation studies are still limited in number and scope.Here,we propose a protocol to test publicly available pseudopotential libraries,based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies,band structure,cohesive energy and pressure.Adopting these criteria we obtain curated pseudopotential libraries(named SSSP or standard solid-state pseudopotential libraries),that we target for high-throughput materials screening(“SSSP efficiency”)and high-precision materials modelling(“SSSP precision”).This latter scores highest among open-source pseudopotential libraries available in theΔ-factor test of equations of states of elemental solids.
