Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
نویسندگان
چکیده
منابع مشابه
Electrical response of molecular chains from density functional theory.
The electrical response of molecular chains is dramatically overestimated by local and semilocal density functionals. We show that Kohn-Sham density-functional theory yields accurate linear and nonlinear polarizabilities when the exact exchange energy is employed together with the corresponding exact Kohn-Sham potential upsilonx(r). We further show that approximations to upsilonx(r) that are ve...
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