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 [math]\displaystyle{ f_k }[/math] for the plane-wave part and the on-site occupation matrix [math]\displaystyle{ \rho }[/math] 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, and 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 16 pages are in this category, out of 16 total.