Sökning: "Bo E. Sernelius"

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1. 1. First-principles calculations of long-range intermolecular dispersion forces

   Författare :Auayporn Jiemchooroj; Bo E. Sernelius; Irina Yakimenko; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals forces; dispersion forces; intermolecular interactions; dispersion coefficients; polarizability; Physics; Fysik;

   Sammanfattning : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C6 dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values of the C6 dispersion coefficients in comparison with those reported in the literature. LÄS MER