20
votes
What are the types of DFT?
CDFT: Current DFT
Current DFT is defined via the generalized Hohenberg-Kohn theorem (HKT), which extends the traditional HKT to account for the effect of magnetic fields. The generalized HKT says that ...
- 15.2k
19
votes
What are the types of DFT?
OF-DFT: Orbital-free density functional theory
Hohenberg and Kohn established that the ground state energy, $E$, of interacting electrons in a potential, $v(\mathbf{r})$, is a functional of the ...
- 1,883
10
votes
What are the types of DFT?
KS-DFT: Kohn-Sham DFT
The KS-DFT is proposed to deal with the problems of orbital-free DFT (OFDFT), which has been explained by @wcw. OFDFT attempts to compute the energy of interacting electrons, as ...
- 14.9k
10
votes
What are the types of DFT?
Density functional perturbation theory (DFPT)
This method refers to the calculation of the linear response of the system under some external perturbation.
Consider some set of parameters $\{\lambda_i\}...
- 10.9k
9
votes
Accepted
What are the types of DFT?
Real-time TDDFT (RT-TDDFT)
This is the straightforward non-perturbative solution of the TDDFT equations by means of direct propagation in time. Pioneered by Theilhaber and Yabana & Bertsch it has ...
- 766
7
votes
How is the tight binding model derived from the Kohn-Sham DFT energy?
The additional terms come from the Kohn-Sham equations. Everything is detailed quite nicely in W. M. C. Foulkes, R. Haydock, Phys. Rev. B 1989, 39, 12520–12536. Here is a summary of mine:
We start by ...
- 241
7
votes
Accepted
How do I create geometry files for carbon nanoribbons and molecular junctions for DFTB+?
Since you know how to use Avogadro to create XYZ files, a very simple solution to your problem is to simply create the XYZ file then use an xyz2gen script to ...
- 33.6k
4
votes
What are the types of DFT?
TAO-DFT: Thermally-Assisted-Occupation DFT
J.-D. Chai, J. Chem. Phys. 136, 154104 (2012).
https://aip.scitation.org/doi/10.1063/1.3703894
Even with the exact exchange-correlation energy functional in ...
- 83
1
vote
How to convert quantum anomalous Hall conductivity values from (Ohm.cm)-1 to e2/hc?
The unit conversions
The SI base units for Ohms are:
$$
\Omega = \frac{\textrm{kg}\cdot \textrm{m}^2}{\textrm{s}^3\cdot \textrm{A}^2}\tag{1}
$$
Since 1 Joule is:
$$
\tag{2}
\textrm{J} = \frac{\textrm{...
- 33.6k
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