M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
نویسندگان
چکیده
منابع مشابه
An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.
We report a new local exchange-correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2011
ISSN: 1948-7185
DOI: 10.1021/jz201525m