Sökning: "Head-Gordon Martin"

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1. 1. A new generation density functional towards chemical accuracy

   Författare :Zhang Ying; Luo Yi; Head-Gordon Martin; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

   Sammanfattning : Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. LÄS MER