Nonlocal kinetic energy functional for nonhomogeneous electron systems

Cusp relation for the Pauli potential

“…The disadvantage is the lack of knowledge of the exact form of the kinetic energy (or the Pauli energy) functional. There exist several approximations [20][21][22][23][24][25][26][27][28][29][30][31][32][33] that can be applied in orbital-free calculations. Recently a novel approach [34][35][36] that avoids using approximate kinetic energy functionals has been proposed for spherically symmetric systems.…”

Multiscale simulations in simple metals: A density-functional-based methodology

“…͑A4͒ when the convolution kernel K͑r͒ is of the particular form typically encountered in kinetic energy functionals involving convolution terms. [16][17][18][19][20] We will invoke this method to determine ͑K ‫ء‬ f 2 ͒. In this method, the kernel is fitted in reciprocal space with the following form:…”

“…In their scheme E͓I͔ and E͓II͔ are treated with Kohn-Sham DFT, but E int is evaluated with "orbital-free" density functional theory ͑OF-DFT͒, i.e., pure density-functional theory in which the Kohn-Sham orbitals are not used and the noninteracting kinetic energy is approximated with an explicit functional of the density. [16][17][18][19][20] This allows E͓I͔ and E͓II͔ to be alternately minimized in the embedding potential of the other. Govind et al 7 utilized the partitioning of Eq.…”

“…A significant number of efficient functionals have been developed that satisfy the linear response limit for a particular chosen average density. [16][17][18][19][20]27 Such functionals often consist of several terms that are local or localized functionals, such as the Thomas-Fermi energy and the von Weizsäcker functionals, plus one or more convolution terms:…”

Euler equation for descriptors of the spherically symmetric coulomb systems

“…Density functional calculations are frequently done in the Kohn-Sham scheme, though in principle orbital-free calculations [9][10][11] would be also possible. Because of the lack of accurate approximation for the kinetic energy functional, these calculations are not accurate enough.…”