Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock…
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock…
Interatomic forces in condensed matter
by Finnis, Mike
fromOxford series on materials modelling
"There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. In all such programs there is some physical model of the interatomic forces, which may be based on something as si…