Abstract
As described in Chapter 22, dispersion interactions, also known as van der Waals interactions, arise from long-range correlated fluctuations of the electron charge density. The dispersion energy is thus a nonlocal component of the correlation energy. In practical applications of Kohn–Sham DFT, the correlation energy is usually approximated as a local or a semilocal density functional. (Semi)local functionals cannot in principle include the proper physics of long-range dispersion interactions. Empirical dispersion corrections are quite popular and reasonably successful , but they typically entail a departure from pure DFT into the realm of classical force fields, and hence they fall outside the scope of this book. The rigorous description of long-range van der Waals interactions requires fully nonlocal treatment of correlation.
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© 2012 Springer-Verlag Berlin Heidelberg
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Vydrov, O.A., Voorhis, T.V. (2012). Nonlocal Van Der Waals Density Functionals Based on Local Response Models . In: Marques, M., Maitra, N., Nogueira, F., Gross, E., Rubio, A. (eds) Fundamentals of Time-Dependent Density Functional Theory. Lecture Notes in Physics, vol 837. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23518-4_23
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DOI: https://doi.org/10.1007/978-3-642-23518-4_23
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