Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2005-09-15
Physics
Condensed Matter
Soft Condensed Matter
17 pages, 6 figures
Scientific paper
10.1063/1.2189229
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.
Dion Maxime
Langreth David C.
Puzder Aaron
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