Vincenzo Barone1,2,3, Maurizio Casarin4,5,2, Daniel Forrer5,2, Michele Pavone1,4,2, Mauro Sambi4,5,2, Andrea Vittadini4,5,2
1CR-INSTM “Village,” Complesso Universitario Monte Sant'Angelo, Via Cintia, 80126 Napoli, Italy
2ISTM-CNR, Via Marzolo 1, 35131 Padova, Italy
3Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR Via Moruzzi 1, 56124 Pisa, Italy
4Dipartimento di Chimica “Paolo Corradini,” Università di Napoli “Federico II,” Complesso Universitario Monte Sant'Angelo, Via Cintia, 80126 Napoli, Italy
5Dipartimento di Scienze Chimiche, Università di Padova, CR-INSTM “Village,” Via Marzolo 1, 35131 Padova, Italy
Tóm tắt
AbstractA semiempirical addition of dispersive forces to conventional density functionals (DFT‐D) has been implemented into a pseudopotential plane‐wave code. Test calculations on the benzene dimer reproduced the results obtained by using localized basis set, provided that the latter are corrected for the basis set superposition error. By applying the DFT‐D/plane‐wave approach a substantial agreement with experiments is found for the structure and energetics of polyethylene and graphite, two typical solids that are badly described by standard local and semilocal density functionals. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009
