Jeng-Da Chai, Shan-Ping Mao
We present a nonempirical construction of double-hybrid density functional
approximation for the exchange-correlation energy, combining the exact
Hartree-Fock exchange and second-order Moller-Plesset (MP2) correlation with
the Perdew-Burke-Ernzerhof (PBE) functional. This functional, denoted as
PBE0-2, is shown to be accurate for a wide range of applications, when compared
with other nonempirical functionals, popular semiempirical functionals, and the
ab initio MP2 method. The qualitative failures of conventional density
functional approximations, such as self-interaction error and noncovalent
interaction error, are significantly reduced by PBE0-2.
View original:
http://arxiv.org/abs/1202.2574
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