Dynamical mean field theory for diatomic molecules and the exact double counting

作者：Lee Juho^*; Haule Kristjan

来源：Physical Review B, 2015, 91(15): 155144.

DOI：10.1103/PhysRevB.91.155144

Dynamical mean field theory (DMFT) combined with the local density approximation (LDA) is widely used in solids to predict properties of correlated systems. In this study, a parameter-free version of the LDA+DMFT framework is implemented and tested on one of the simplest strongly correlated systems, the H-2 molecule. Specifically, we propose a method to calculate the exact intersection of LDA and DMFT that leads to highly accurate subtraction of the doubly counted correlation in bothmethods. When the exact-double-counting treatment and a good projector to the correlated subspace are used, LDA+DMFT yields a very accurate total energy and excitation spectrum of H-2. We also discuss how this double-counting scheme can be extended to solid state calculations.

• 出版日期2015-4-27
• 单位rutgers