Calculating dynamical mean-field theory forces in ab initio ultrasoft pseudopotential formalism

Article

关键词: MOLECULAR-DYNAMICS;   

DOI  :  10.1103/PhysRevB.104.235131

来源: SCIE

【 摘 要 】

In this paper, we show how to calculate analytical atomic forces within the self-consistent density functional theory + dynamical mean-field theory (DFT + DMFT) approach in the case when ultrasoft or norm-conserving pseudopotentials are used. We show how to treat the nonlocal projection terms arising within the pseudopotential formalism and circumvent the problem of nonorthogonality of the Kohn-Sham eigenvectors. Our approach is, in principle, independent of the DMFT solver employed and was tested with the Hubbard I solver. We benchmark our formalism by comparing it against the forces calculated for Ce2O3 and PrO2 by numerical differentia-tion of the total free energy as well as by comparing the energy profiles against the numerically integrated analytical forces.

【 授权许可】

Free