Article ID Journal Published Year Pages File Type
7962260 Computational Materials Science 2012 8 Pages PDF
Abstract
► We implemented the charge self-consistent LDA + DMFT scheme into a FP-LMTO method. ► The description of bcc Fe in our method is improved with respect to standard DFT-LDA. ► The physical properties of SmCo5 are very well described in our method. ► Charge self-consistence is not important for bcc Fe but is necessary for SmCo5.
Keywords
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
Preview
Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications
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