Ab initio DFT and its role in electronic structure theory

作者：Bartlett Rodney J^*

来源：Molecular Physics, 2010, 108(21-23): 3299-3311.

DOI：10.1080/00268976.2010.532818

• density functional theory
• ab initio dft
• wave functional theory
• optimised effective potentials
• random phase approximation

Today's electronic structure theory depends equally upon density functional theory (DFT) and wavefunction theory (WFT). The interconnections between the two has long been of interest, but has not been developed explicitly enough to enable the best of both worlds to be used to obtain improved results. ab initio dft has been pursued at QTP over a few years as a partial solution. ab initio dft combines elements of correlated WFT, by taking orbital dependent functionals from coupled-cluster and many-body perturbation theory with optimised potential ideas to offer a seamless connection. The emphasis has been on the correlation potentials used in Kohn-Sham theory rather than the functionals themselves, as the potential is more sensitive to various approximations. This contribution summarises that work and suggests some future developments.

• 出版日期2010