Category:Electronic occupancy - Revision history

Ftran at 15:51, 27 February 2025

2025-02-27T15:51:54Z

← Older revision		Revision as of 15:51, 27 February 2025
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	=== Density Functional Theory plus Dynamical Mean Field 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.		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 [[:Category:DFT+U\|DFT+U]]. 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 ==		== How to ==

Hampel at 16:48, 20 February 2025

2025-02-20T16:48:09Z

← Older revision		Revision as of 16:48, 20 February 2025
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	Practical guides to different methods manipulating occupations in VASP are found on following pages:		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}}		*{{TAG\|DFT+DMFT calculations}}: example of performing DFT+DMFT calculations using the [https://triqs.github.io/triqs TRIQS software]{{cite\|parcollet:cpc:196}}

	== References ==		== References ==

Hampel at 10:08, 20 February 2025

2025-02-20T10:08:26Z

← Older revision		Revision as of 10:08, 20 February 2025
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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]]

Huebsch at 10:13, 17 October 2024

2024-10-17T10:13:39Z

← Older revision		Revision as of 10:13, 17 October 2024
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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]].

	[[Category:Electronic ground-state ~~property~~]][[Category:Electronic minimization]]		[[Category:Electronic ground-state properties]][[Category:Electronic minimization]]

Huebsch at 10:13, 17 October 2024

2024-10-17T10:13:29Z

← Older revision		Revision as of 10:13, 17 October 2024
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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]].

			[[Category:Electronic ground-state property]][[Category:Electronic minimization]]

Huebsch: Huebsch moved page Electronic occupancy to Category:Electronic occupancy

2024-10-17T10:09:14Z

Huebsch moved page Electronic occupancy to Category:Electronic occupancy

← Older revision	Revision as of 10:09, 17 October 2024
(No difference)

Huebsch: Created page with "Within the PAW method there is the occupation $f_k$ for the plane-wave part and the on-site occupation matrix $\rho$ 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."

2024-10-17T10:08:59Z

Created page with "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 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."

New page

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]].