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Self-interaction error overbinds water clusters but cancels in structural energy differences.
Sharkas, Kamal; Wagle, Kamal; Santra, Biswajit; Akter, Sharmin; Zope, Rajendra R; Baruah, Tunna; Jackson, Koblar A; Perdew, John P; Peralta, Juan E.
  • Sharkas K; Department of Physics, Central Michigan University, Mount Pleasant, MI 48859; biswajit.santra@temple.edu shark1k@cmich.edu kamal.wagle@temple.edu perdew@temple.edu.
  • Wagle K; Department of Physics, Temple University, Philadelphia, PA 19122; biswajit.santra@temple.edu shark1k@cmich.edu kamal.wagle@temple.edu perdew@temple.edu.
  • Santra B; Department of Physics, Temple University, Philadelphia, PA 19122; biswajit.santra@temple.edu shark1k@cmich.edu kamal.wagle@temple.edu perdew@temple.edu.
  • Akter S; Department of Physics, University of Texas at El Paso, El Paso, TX 79968.
  • Zope RR; Department of Physics, University of Texas at El Paso, El Paso, TX 79968.
  • Baruah T; Department of Physics, University of Texas at El Paso, El Paso, TX 79968.
  • Jackson KA; Department of Physics, Central Michigan University, Mount Pleasant, MI 48859.
  • Perdew JP; Department of Physics, Temple University, Philadelphia, PA 19122; biswajit.santra@temple.edu shark1k@cmich.edu kamal.wagle@temple.edu perdew@temple.edu.
  • Peralta JE; Department of Chemistry, Temple University, Philadelphia, PA 19122.
Proc Natl Acad Sci U S A ; 117(21): 11283-11288, 2020 05 26.
Article en En | MEDLINE | ID: mdl-32393631