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Improving the exchange and correlation potential in density functional approximations through constraints

Timothy Callow, Benjamin J Pearce, Tom Pitts, Nektarios Lathiotakis, Matthew J Hodgson, Nikitas Gidopoulos
2020 Faraday discussions  

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We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a...
doi:10.1039/d0fd00069h pmid:32940317 fatcat:bt4y5jqxavhpljbpux7hie33fu
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Timothy Callow, Benjamin J Pearce, Tom Pitts, Nektarios Lathiotakis, Matthew J Hodgson, Nikitas Gidopoulos. "Improving the exchange and correlation potential in density functional approximations through constraints." Faraday discussions (2020)