TY - JOUR
T1 - Double-hybrid density-functional theory applied to molecular crystals
AU - Sharkas, Kamal
AU - Toulouse, Julien
AU - Maschio, Lorenzo
AU - Civalleri, Bartolomeo
PY - 2014/7/28
Y1 - 2014/7/28
N2 - We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional give lattice energies per molecule with an accuracy of about 6 kJ/mol, which is similar to the accuracy of LMP2. This conclusion is further verified on molecular dimers and on the hydrogen cyanide crystal.
AB - We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional give lattice energies per molecule with an accuracy of about 6 kJ/mol, which is similar to the accuracy of LMP2. This conclusion is further verified on molecular dimers and on the hydrogen cyanide crystal.
UR - http://www.scopus.com/inward/record.url?scp=84905652903&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84905652903&partnerID=8YFLogxK
U2 - 10.1063/1.4890439
DO - 10.1063/1.4890439
M3 - Article
AN - SCOPUS:84905652903
SN - 0021-9606
VL - 141
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 4
M1 - 044105
ER -