density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 93 linked papers with an AI index.
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Showing 2016 · physics.chem-phShow all
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physics.chem-ph2016★ 17 cited
A well-scaling natural orbital theory
Ralph Gebauer, Morrel H. Cohen, Roberto Car
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their join…
physics.chem-ph2016★ 85 cited
Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
Yuxiang Mo, Guocai Tian, Roberto Car +3
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional…