Finite Elements and wavelets for density functional developments

全数值解方法（有限差分（FD）、有限元（FEM）和小波）的效率（精度与计算机工作量）已经超过了基本方法（LCAO、STO、GTO等）。对于许多电子系统，使得相对论和非相对论的密度泛函基准都非常精确，优于10-10。他们缺乏任何显着的基础依赖性提供了校准其他解决方案的方法和非常详细的调查重要的多体近似（哈特里-福克，MP2，密度泛函）。密度泛函的FEM和小波以及3 n维薛定谔方程的直接解的非常强大的力量将被用于开发和测试新的交换相关密度泛函，包括色散（货车德瓦尔斯）贡献与J.F.多布森，格里菲斯大学，内森，澳大利亚。

Fully numerical solution methods (finite differences (FD), finite elements (FEM) and wavelets) have surpassed by now the efficiency (accuracy vs. computer effort) of basis methods (LCAO, STO, GTO, etc.) for a number of electronic systems, enabling very accurate density functional benchmarks both relativistically and non-relativistically better than 10-10. Their lack of any significant basis dependence provides calibration for other solution methods and very detailed investigations of important many-body approximations (Harttree-Fock, MP2, denisty functionals). The very power of FEM and wavelets for density functionals and direct solutions of the 3n dimensional Schrödinger equation shall be used for the development and testing of new exchange-correlation density functionals including dispersion (Van der Waals) contributions with the group of J.F. Dobson, Griffith University, Nathan, Australia.