A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103).
Conventional density functional theory (DFT) fails to describe accurately the London dispersion essential for describing molecular interactions in soft matter (biological systems, polymers, nucleic acids) and molecular crystals. This has led to several methods in which atom-dependent potentials are added into the Kohn-Sham DFT energy. Some of these corrections were fitted to accurate quantum me...
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The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...
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ژورنال
عنوان ژورنال: MATERIALS TRANSACTIONS
سال: 2009
ISSN: 1345-9678,1347-5320
DOI: 10.2320/matertrans.mf200911