Abstract:Among the various types of approximations to the exchange–correlation energy ( EXC), the completely non-local approach is one of the lesser explored approximation schemes. It has not yet reached the predictive power of the widely used generalized gradient approximations, meta-generalized gradient approximations, hybrids, etc. In non-local functionals pursued here, the electron density at every point in space is employed to express the exchange–correlation energy per particle ϵXC(r) at a given position r. Here,… Show more
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