Linked Questions

44 votes
16 answers
3k views

What are some recent developments in density functional theory?

In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996: $$\...
Thomas's user avatar
  • 9,142
17 votes
2 answers
557 views

Is there any good review paper on the density matrix renormalization group (DMRG) method?

I would appreciate if someone could recommend me good review literature on the density matrix renormalization group (DMRG) method, especially for magnetic systems.
Paulie Bao's user avatar
  • 3,973
18 votes
1 answer
2k views

Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations

In Kohn-Sham DFT calculations, Van der Waals corrections are often implemented in the structure optimization calculations because the typical functionals such as LDA and GGA are found to not treat ...
livars98's user avatar
  • 2,506
7 votes
2 answers
305 views

Are dispersion constant calculated differently for elements that are heavier than Xe?

How does one obtain the value of dispersion coefficient $C_6$ for elements that come after Xe. I am going through the original paper [1]. I can see that: $$\tag{1}C^a_6 = 0.05N(I^a \alpha^a),$$ where $...
Parmeet Singh EP 066's user avatar
10 votes
1 answer
496 views

How does MBD (MBD-NL) differ from DFT-TS?

Is anyone familiar with Tkatchenko's new MBD-NL method? How does it differ from DFT-TS? I couldn't understand everything from the paper.
Alfred's user avatar
  • 1,939
5 votes
1 answer
538 views

Best vdW correction functional for transition metal dichalcogenides

For relaxation of transition metal dichalcogenides (e.g.: WS2) using the VASP code, what is the best choice for vdW correction method (e.g.: DFT-D2, DFT-D3 or optB88-vdW) that can give you good ...
Chi Kou's user avatar
  • 5,853
7 votes
2 answers
185 views

Calculation of the vdW interactions without DFT

I am looking for proxy methods of calculating vdW interactions similar to the DFT-D2, DFT-D3, and DFT-D4 methods which require only atomic positions and/or properties of the atoms. It would be good ...
Tristan Maxson's user avatar
7 votes
1 answer
82 views

How to determine the more stable configuration between a flat and a buckled monolayer with DFT?

Using first principles methods (quantum espresso code) I would like to find if a monolayer of a material is flat or buckled. Using the van der Waals interaction in the calculation I found that the ...
hakou elhaj's user avatar
5 votes
1 answer
82 views

How to obtain imaginary frequency polarizability?

I am trying to find a way to calculate $C_6$ dispersion coefficients for some atoms and molecules. In papers and textbooks, this quantity is introduced using the Casimir-Polder integral from the ...
Szgoger's user avatar
  • 624
7 votes
0 answers
116 views

Cutoff length for vdW correction in DFT calculation [closed]

In classical MD simulations of lattice structures, whenever we are trying to incorporate vdW corrections to the atomic force calculation, we need to set up cutoff length beyond which the vdW ...
Lonitch's user avatar
  • 71