It employs a discretization scheme based on functional approximations and a collocation technique to enforce the global flow solution.
Classifications are based on functional mobility.
Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density approximation and generalized gradient approximation methods.
The computational methods by the application of first principle calculations based on density functional theory (DFT) with approximations such as local density approximation (LDA) and generalized gradient approximation (GGA) have been extensively applied in the field of Li+ batteries [26].
We study spin-forbidden transitions of Os polypyridyl sensitizers by two-component relativistic time-dependent density functional theory with the spin orbit interaction based on Tamm Dancoff approximation.
The generalized gradient approximation based on density functional theory is used to study the effects of the benzyne group on the M3N@C80 (M = Sc, Y) clusters.
We perform first-principles calculations based on density functional theory and quasiparticle GW approximation to investigate the chemical trends in mechanical and electronic properties of twelve IV3V4 compounds (IV = C, Si, Ge, and Sn; V = N, P, and As).
In this work, the structural, electronic, and magnetic properties of Eu- and Pd-doped ZnO were investigated by the ab initio density functional theory methods based on generalized gradient approximation.
Most price indexes are based on some approximation to such a sampling design.
The other approach is based on pair approximation.
