Hello Rudra With reference to the level structure of a molecule (indeed, only for a very large molecule, with several thousands of atoms, you could speak about a level structure which approximately resembles a "band" structure, although it is still not rigorously the case: it is not an infinite system), a chemical potential can be defined which lies at mid HOMO-LUMO gap for integer occupation numbers. It lies still at mid gap for small brodaning of fractional occupations, when only HOMO and LUMO are fractionally occupied, although it is no more the case for sufficiently high broadening, in every broadening scheme (as you can get from the expression of fractional occupations in the chosen broadening scheme; e.g., a good reference are Phys Rev B 58, 13459 and references therein).
Hello Agostino Migliore > when i am plotting band structure for non-metallic molecules, how should i > choose fermi energy? > > -- > Rudra > Have a Nice Time > http://www.bose..res.in/~rudra > Please, if possible, don't send me MS Word or PowerPoint attachments > Why?See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > Download prohibited? No problem. CHAT from any browser, without > download. Go to > http://in.messenger.yahoo.com/webmessengerpromo.php/_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
