Skip to main content
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 ...
Tyberius's user avatar
  • 15.6k
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 ...
wcw's user avatar
  • 1,893
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 ...
Jack's user avatar
  • 15.2k
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\}...
ProfM's user avatar
  • 11.1k
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 ...
LukasK's user avatar
  • 786
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 ...
Roberto's user avatar
  • 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 ...
Nike Dattani - No Free Time's user avatar
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 ...
user5410's user avatar
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{...
Nike Dattani - No Free Time's user avatar

Only top scored, non community-wiki answers of a minimum length are eligible