Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
نویسندگان
چکیده
منابع مشابه
Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations
We develop a framework for orbital-free generalized gradient approximations (GGAs) for the noninteracting free energy density and its components (kinetic energy, entropy) based upon analysis of the corresponding gradient expansion. From that we obtain a new finite-temperature GGA (ftGGA) pair. We discuss implementation of the finite-temperature Thomas-Fermi, second-order gradient expansion, and...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2014
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.89.064305