Category:Exchange-correlation functionals: Difference between revisions

Revision as of 09:48, 18 January 2022

In density functional theory (DFT)^[1]^[2], the total energy is given by <math>E^{\rm KS}[\rho] = T_{\rm s}[\rho] + J[\rho] + E_{\rm xc}[\rho] + \int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r + V_{\rm nn}<\math>

Theoretical Background

Hybrid functionals: Hartree-Fock and HF/DFT hybrid functionals.
L(S)DA (on-site interactions): LDAUTYPE.
van der Waals:

How to

Hybrid functionals: Specific hybrid functionals.
Meta GGA's: METAGGA.
L(S)DA (on-site interactions): LDAUTYPE.
van der Waals:
- Main tag for van der Waals algorithm: IVDW
- DFT-D2 method.
- DFT-D3 method.
- DDsC dispersion correction.
- Many-body dispersion energy.
- Tkatchenko-Scheffler method.
- Tkatchenko-Scheffler method with iterative Hirshfeld partitioning.
- Self-consistent screening in Tkatchenko-Scheffler method.
- VdW-DF functional of Langreth and Lundqvist et al.

Subcategories

This category has the following 5 subcategories, out of 5 total.

Pages in category "Exchange-correlation functionals"

The following 118 pages are in this category, out of 118 total.

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B

BPARAM

C

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G

H

I

IVDW
IVDW NL

M

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O

ODDONLY

P

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RSMBJ

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XC
XC C

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ZAB VDW

[hohenberg:pr:1964-1] P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).

[kohn:pr:1965-2] W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).

[1]

[2]

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-In density functional theory (DFT){{cite|hohenberg:pr:1964}}{{cite|kohn:pr:1965}}
+In density functional theory (DFT){{cite|hohenberg:pr:1964}}{{cite|kohn:pr:1965}}, the total energy is given by
+<math>E^{\rm KS}[\rho] = T_{\rm s}[\rho] + J[\rho] + E_{\rm xc}[\rho] +
+\int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r + V_{\rm nn}<\math>
 == Theoretical Background ==