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Range-separated hybrid density functionals made simple
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DOI：10.1063/1.5097164.png)
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Abstract
En 中文
In this communication, we present a new and simple route to derive range-separated exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In line with our previous developments [Bremond et al., J. Chem. Theory Comput. 14, 4052 ( 2018)], we show that by imposing an additional physical constraint to the exchange-correlation energy, i.e., by enforcing to reproduce the total energy of the hydrogen atom, we are able to generalize the nonempirical determination of the range-separation parameter to a family of RSX hybrid density functionals. The success of the resulting models is illustrated by an accurate modeling of several molecular systems and properties, like ionization potentials, particularly prone to the one- and many-electron self-interaction errors. Published under license by AIP Publishing.
Keywords:
GENERALIZED-GRADIENT-APPROXIMATION
SELF-INTERACTION CORRECTION
TRANSFER EXCITED-STATES
PARAMETERS
ACCURACY
ENERGIES
SETS
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