Improved DFT Potential Energy Surfaces via Improved Densities
نویسندگان
چکیده
منابع مشابه
Improved DFT Potential Energy Surfaces via Improved Densities.
Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecu...
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Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2015
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.5b01724