Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach
| Autor: | Kristjan Haule, G. L. Pascut |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Superconductivity
Physics Condensed Matter - Materials Science Strongly Correlated Electrons (cond-mat.str-el) Quantum Monte Carlo Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology Electron Solver 021001 nanoscience & nanotechnology 01 natural sciences Ion Condensed Matter - Strongly Correlated Electrons Effective mass (solid-state physics) Quantum mechanics 0103 physical sciences Density functional theory Statistical physics 010306 general physics 0210 nano-technology Energy functional |
| Zdroj: | Physical Review B. 94 |
| ISSN: | 2469-9969 2469-9950 |
| Popis: | We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Embedded Dynamical Mean Field Theory. We show that in combination with the numerically exact quantum Monte Carlo (MC) impurity solver, the MC noise cancels to a great extend, so that the method can be used very efficiently for structural optimization of correlated electron materials. As an application of the method, we show how strengthening of the fluctuating moment in FeSe superconductor leads to a substantial increase of the anion height, and consequently to a very large effective mass, and also strong orbital differentiation. 17 pages, 4 figures |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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