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Free Energy from Stationary Implementation of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>DMFT</mml:mi></mml:mrow></mml:math>Functional
The stationary functional of the density functional plus embedded dynamical mean field theory formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order error in the density leads to a much smaller, second order error in the free energy. The method …