Force balance approach for advanced approximations in density functional theories.
Force balance approach for advanced approximations in density functional theories.
复制标题
密度泛函理论中高级近似的力平衡方法。
作者：
Mary;M. Penz;Iris Theophilou;M. Ruggenthaler;Á. Rubio
我们提出了一个系统的和建设性的方法来确定交换相关势的密度泛函理论，包括矢量势。该方法不依赖于能量或作用泛函。相反，它是基于电流量的运动方程（力平衡方程），是可行的，在基态和时间相关的设置。除了可微性和因果关系问题外，这避免了轨道相关泛函的优化有效势过程。我们为不同的密度泛函理论提供了直接的交换型近似，对于均匀系统和没有外部矢量势，简化为仅交换局域密度和斯莱特Xα近似。
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead, it is based on equations of motion of current quantities (force balance equations) and is feasible both in the ground-state and the time-dependent settings. This avoids, besides differentiability and causality issues, the optimized-effective-potential procedure of orbital-dependent functionals. We provide straightforward exchange-type approximations for different density functional theories that for a homogeneous system and no external vector potential reduce to the exchange-only local-density and Slater Xα approximations.