Category:Exchange-correlation functionals: Difference between revisions
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== Theoretical Background == | == Theoretical Background == | ||
*Hybrid functionals: {{TAG|Hartree-Fock and HF/DFT hybrid functionals}}. | *Hybrid functionals: {{TAG|Hartree-Fock and HF/DFT hybrid functionals}}. | ||
Revision as of 09:05, 18 January 2022
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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 117 pages are in this category, out of 117 total.
B
D
L
- LASPH
- LDAU
- LDAUJ
- LDAUL
- LDAUPRINT
- LDAUTYPE
- LDAUU
- LEXCH
- LFOCKACE
- LFOCKAEDFT
- LHFCALC
- LIBMBD ALPHA
- LIBMBD C6AU
- LIBMBD K GRID
- LIBMBD K GRID SHIFT
- LIBMBD MBD A
- LIBMBD MBD BETA
- LIBMBD METHOD
- LIBMBD N OMEGA GRID
- LIBMBD PARALLEL MODE
- LIBMBD R0AU
- LIBMBD TS D
- LIBMBD TS SR
- LIBMBD VDW PARAMS KIND
- LIBMBD XC
- LIBXC1
- LIBXC1 Pn
- LIBXC2
- LIBXC2 Pn
- List of hybrid functionals
- LMAXFOCK
- LMAXTAU
- LMIXTAU
- LMODELHF
- LRHFCALC
- LSCALER0
- LSCSGRAD
- LSPIN VDW
- LTBOUNDLIBXC
- LTHOMAS
- LTSSURF
- LUSE VDW
- LVDW EWALD
- LVDWEXPANSION
- LVDWSCS