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DFT + Embedded DMFT Functional Overview



The Density Functional Theory implementation within Wien2k consists of several steps (see wien2k-documentation) depicted in the Figure:

The steps are:

The DMFT+DMFT inserts two new steps (dmft1 and impurity solver) and replaces lapw2 with dmft2 step. The process looks like that:

The DMFT_W2k steps are:
The DMFT_W2k can be broaken into two loops: the DFT loop (grey area in Figure above) and the DMFT loop (red area in Figure above). We can repeat several times the DMFT loop to better converge the DMFT self-energy computed by the impurity solver (this part is so-called non-charge self-consistent DMFT). The DFT charge loop can also be iterated several times using fixed self-energy to better converge electronic charge.

The number of DFT steps and DMFT steps can be controled by the input file "params.dat". The fastest convergence is usually achieved by requiring that roughly the same amount of time is spend in both steps.

There are three main steps in EDMFTF calculation, More details of dmft1 and dmft2 steps are shown below: