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The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, often times good candidates are lost due to the uncertainty associated with the DFT-predicted material properties. Uncertainty associated with DFT predictions has gained prominence and has led to the development of exchange correlation functionals that have built-in error estimation capability. In this work, we demonstrate the use of built-in error estimation capabilities within the BEEF-vdW exchange correlation functional for quantifying the uncertainty associated with the magnetic ground state of solids. We demonstrate this approach by calculating the uncertainty estimate for the energy difference between the different magnetic states of solids and compare them against a range of GGA exchange correlation functionals as is done in many first principles calculations of materials. We show that this estimate reasonably bounds the range of values obtained with the different GGA functionals. The estimate is determined as a post-processing step and thus provides a computationally robust and systematic approach to estimating uncertainty associated with predictions of magnetic ground states. We define a confidence value (c-value) that incorporates all calculated magnetic states in order to quantify the concurrence of the prediction at the GGA level and argue that predictions of magnetic ground states from GGA level DFT is incomplete without an accompanying c-value. We demonstrate the utility of this method using a case study of Li and Na-ion cathode materials and the c-value metric correctly identifies that GGA level DFT will have low predictability for NaFePO$_4$F.
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical operating c
Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to calculate the form
In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular,
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The non-spinpolarized DFT calc
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point defects consider