Chuck-Hou Yee Update to most recent Merge branch 'master' of https://github.com/chuckyee/Correlated-Materials-Design  over 7 years ago

Commit id: 879d18a7a2f3ae0e6993605e977f28c3e24f6f68

deletions | additions      

       

\hline  Method & $\Sigma-\Sigma_\text{KS}$ & Description \\  \hline  LDA+U & const $\Sigma_0$  & good for magnetic Mott states, over-estimates insulating character \\ LDA+DMFT & $\Sigma(\omega)$ & accurate modeling of $\omega$-dependence captures Mott transition and correlated metals, omits $\vec{k}$-dependence \\  LDA+GW & $\Sigma(\vec{k}, \omega)$ & captures strong $\vec{k}$-dependence, poor treatment of Mott transition \\  \hline 

a spatial region, which leads to underestimation of band gaps. The static  correlation error describes the poor treatment of spin states, which leads to  an inability to capture the Mott insulating state ubiquitous in strongly  correlated systems. Confusingly, in solid state physics, the delocalization error is called the static error, while the chemist's static error is called the dynamical error. We use solid state conventions in the following.  Armed with an understanding of methods to treat correlations and their physical  and computational tradeoffs, we proceed to construct a workflow for designing