4   Artículos

 
en línea
Guocai Tian, Yuxiang Mo and Jianmin Tao    
The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density functional on binding e... ver más
Revista: Computation    Formato: Electrónico

 
en línea
Ágnes Nagy and Karlheinz Schwarz    
The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in wh... ver más
Revista: Computation    Formato: Electrónico

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