Résultats de la recherche

...tion becomes more time-consuming than the pure DFT for the large molecular system. Recently we have proposed the dual-level approach to DFT [11]. The scheme ...mstances. Finally, we discuss how to choose the LC parameter for any given system, including bulk systems where the LC parameter is related to the dielectric

...These indices are defined as response functions of the energy ''E'' of the system with respect to either the number of electrons ''N'', the external potentia ...When these two closed-shell kinds of interactions are present in the same system, like in the complexes between BeX2 derivatives and imidazole dimer, clear

Please be aware that the whole system has been reinitialized, so old accounts are not valid anymore.</font> ''Department of Computational Science, Graduate School of System Informatics, Kobe University''