Category:Electronic occupancy: Difference between revisions
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Within the [[PAW method]] there is the occupation <math>f_k</math> for the plane-wave part and the on-site occupation matrix <math>\rho</math> that characterize the [[Electronic ground-state properties|electronic state]]. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific [[Ionic minimization|structure]] and [[XC functional|exchange-correlation effects]]. | Within the [[PAW method]] there is the occupation <math>f_k</math> for the plane-wave part and the on-site occupation matrix <math>\rho</math> that characterize the [[Electronic ground-state properties|electronic state]]. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific [[Ionic minimization|structure]] and [[XC functional|exchange-correlation effects]]. | ||
== Theory == | |||
=== Density Functional Theory plus Dynamical Mean Field Theory === | |||
Density Functional Theory plus Dynamical Mean Field Theory (DFT+DMFT){{cite|kotliar:rmp:2006}} is an advanced extension of DFT that provides a more accurate treatment of strongly correlated materials compared to the {{TAG|DFT+U: formalism}}. While DFT+U incorporates a static correction for localized electron interactions, DFT+DMFT goes further by treating these interactions dynamically, capturing frequency-dependent electron correlations. A key feature of DFT+DMFT is that the charge density is updated using the DMFT solution, ensuring a self-consistent feedback between the correlated electronic states and the DFT potential. This not only improves the description of phenomena like metal-insulator transitions and quasiparticle renormalization but also allows for the calculation of spectral properties such as photoemission spectra, transport properties, and total energies relevant to structural distortions. To facilitate DFT+DMFT calculations, VASP provides a general interface to DMFT codes, allowing occupation updates {{TAG|ICHARG}}=5 via an external file {{FILE|vaspgamma.h5}} / {{FILE|GAMMA}} to update the charge density. | |||
== How to == | |||
Practical guides to different methods manipulating occupations in VASP are found on following pages: | |||
*{{TAG|DFT+DMFT calculations}}: example of performing DFT+DMFT calculations using the TRIQS software{{cite|parcollet:cpc:196}} | |||
== References == | |||
<references/> | |||
---- | |||
[[Category:Electronic ground-state properties]][[Category:Electronic minimization]] | [[Category:Electronic ground-state properties]][[Category:Electronic minimization]] | ||
Revision as of 10:08, 20 February 2025
Within the PAW method there is the occupation for the plane-wave part and the on-site occupation matrix that characterize the electronic state. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific structure and exchange-correlation effects.
Theory
Density Functional Theory plus Dynamical Mean Field Theory
Density Functional Theory plus Dynamical Mean Field Theory (DFT+DMFT)[1] is an advanced extension of DFT that provides a more accurate treatment of strongly correlated materials compared to the DFT+U: formalism. While DFT+U incorporates a static correction for localized electron interactions, DFT+DMFT goes further by treating these interactions dynamically, capturing frequency-dependent electron correlations. A key feature of DFT+DMFT is that the charge density is updated using the DMFT solution, ensuring a self-consistent feedback between the correlated electronic states and the DFT potential. This not only improves the description of phenomena like metal-insulator transitions and quasiparticle renormalization but also allows for the calculation of spectral properties such as photoemission spectra, transport properties, and total energies relevant to structural distortions. To facilitate DFT+DMFT calculations, VASP provides a general interface to DMFT codes, allowing occupation updates ICHARG=5 via an external file vaspgamma.h5 / GAMMA to update the charge density.
How to
Practical guides to different methods manipulating occupations in VASP are found on following pages:
- DFT+DMFT calculations: example of performing DFT+DMFT calculations using the TRIQS software[2]
References
- ↑ G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, C. A. Marianetti, Electronic structure calculations with dynamical mean-field theory, Rev. Mod. Phys. 78, 865 (2006)
- ↑ O. Parcollet, M. Ferrero, T. Ayral, H. Hafermann, I. Krivenko, L. Messio and P. Seth, Computer Physics Communications 196, 398 (2015).
Pages in category "Electronic occupancy"
The following 10 pages are in this category, out of 10 total.