Questions tagged [functional]

For questions about the design and use of specific exchange-correlation density functionals

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mBJ functional for band structure calculation in VASP

I am currently looking at band structure mainly for a few magnetic compounds, due to having a large super cell my calculations have not converged with HSE06 functional. So I looked at what else is ...
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3 votes
0 answers
60 views

Tips for using Hybrid Functionals in VASP

I am planning to use HSEO6 to calculate the band structure and DOS of a perovskite super cell. My cell has about 80 atoms. Furthermore I have also used dispersion correction and I will also have to ...
6 votes
1 answer
84 views

For what DFT functional is useless to add D3 or similar corrections?

I would like to know for which DF is useless to add dispersion corrections. For example, I suppose that for the nonlocal density-based functionals such as wB97M-V it is unnecessary because the ...
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11 votes
2 answers
312 views

DFT functionals from MP2 methods

I have heard people talk about DFT functionals built starting from MP2 corrections. Do you happen to have a reference I read about that from?
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10 votes
3 answers
551 views

Which DFT functional should I use to simulate spectra of pesticides?

I am mainly searching for functionals to calculate spectra of pesticides. I found the benchmark test from Goerigk and Grimme$^1$, but don't understand which of the functionals suits my purpose the ...
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24 votes
3 answers
2k views

What does B3LYP do well? What does it do badly?

I have seen a general criticism of B3LYP in computational chemistry (especially with the 6-31G* basis set). I would like to know some of the more/less obvious problems that occur when using it and ...
8 votes
1 answer
425 views

Regarding spin-orbit coupling on DFT codes

In most DFT codes like QE and VASP, spin-orbit coupling (SOC) can be incorporated by employing fully relativistic pseudopotentials. My question is with regard to the implementation of SOC among ...
  • 2,336
12 votes
2 answers
142 views

Procedure to classify errors in Kohn-Sham DFT

I was reading this paper which basically outlines the two main types of errors that one encounters in Kohn-Sham DFT : Density-based errors and Functional-based errors. I understand the practical ...
  • 2,336
12 votes
3 answers
723 views

Total energy from KS-DFT: How reliable is it and why?

As the title suggests, my question is fundamental - How reliable are the total energy values from Kohn-Sham Density Functional Theory, and why. I acknowledge that absolute values of energies are ...
  • 2,336
8 votes
1 answer
137 views

HSE06 Starting Guess

In CASTEP, can you start with a converged density for a lower level of theory for a starting guess for HSE06? If you can, what functional is suggested or is it something that will cause more headache ...
10 votes
2 answers
673 views

Is there a list of all functionals?

A quick google search of the Minnesota Functionals will lead you to the wikipedia page on them where it will state the following: ...
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18 votes
1 answer
306 views

Promising functionals for transition metal chemistry

I'm looking to get your opinions on the most promising density functionals to use for thermochemistry and kinetics of transition metal complexes. However, as eloquently laid out by Tom Manz on this ...
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10 votes
2 answers
652 views

Are meta-GGA functionals SCAN (and its variants) ok to use in planewave DFT with the PBE pseudopotentials?

The meta-GGA SCAN functional has been there for a while. Despite the lack of SCAN (ultrasoft/PAW) pseudopotentials, various works used it in plane-wave pseudopotential calculations with ...
  • 661
14 votes
1 answer
137 views

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

In the original paper by Grimme introducing double hybrid functionals (also summarized in just 3 paragraphs here), it says: "[As] opposed to nonempirical versions of KS-PT2 [19], the single ...
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14 votes
4 answers
283 views

What is the role of a chemist in computational chemistry?

As someone that wants to learn about computational chemistry, mainly for its use in energy storage materials (and therefore DFT as the most practical method of it), I am wondering what is essential ...
24 votes
4 answers
735 views

Mathematical expression of SCAN (Strongly Constrained and Appropriately Normed) constraints in DFT

(This question is originally posted on physics stackexchange, but someone suggested me to post on this site, so there you go) I'm compiling the mathematical expression of SCAN (Strongly Constrained ...
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16 votes
2 answers
348 views

Is the electronic band gap the only thing that is affected, when switching from standard KS-DFT to Hybrid functionals?

It is very well known that Kohn-Sham DFT underestimates bandgap. To get an accurate estimate of the bandgap, people often turn to Hybrid functionals (if they don't want to perform the actual ...
  • 2,336
13 votes
1 answer
545 views

Is LDA better than GGA for elastic constants?

I have calculated elastic constants for Si, GaAs, and GaN using LDA and GGA in VASP. LDA is giving better results than GGA for elastic constants. Is there is a reason behind the good results by ...
12 votes
1 answer
129 views

Justification for use of Screened Functionals

Hybrid density functionals with screened Hartree-Fock exchange at long range have become popular for modeling solids. I'm curious as to what the reasoning is behind this functional form. I understand ...
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15 votes
1 answer
222 views

What are good basis sets and functionals for Ni, Cd and Pb?

I will setup a single point energy calculation using Gaussian for a system containing atoms of B-N-Ni, B-N-Pb and B-N-Cd. The system are slabs of boron-nitride [1,2] interacting with those metals. ...
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41 votes
16 answers
2k 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: $$\...
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17 votes
1 answer
742 views

Are there problems with the Tran-Blaha modified Becke-Johnson potential (mBJ, a.k.a. TB09) in Quantum ESPRESSO?

I have used the modified Becke-Johnson (mBJ) exchange potential before, as it was developed and implemented in Wien2K by Fabien Tran and Peter Blaha (1). In 2013, Éric Germaneau et al. implemented mBJ ...
15 votes
1 answer
102 views

Functionals/basis sets optimized with respect to properties?

In general (at least for molecular calculations) basis sets and DFT functionals are fit to some high level calculation or experimental energy. It is speculated that an accurate energy will result in ...
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25 votes
2 answers
467 views

What are the best functionals for transition metal compounds?

Some properties of transition metal compounds can be influenced by static correlation, relativistic effects, and, in some cases, close-lying electronic states could result in difficulties in SCF ...
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48 votes
5 answers
1k views

What is the closest thing we have to "the" universal density functional?

It is understood that finding "the" universal functional is an NP-complete problem. However, progressively better functionals have been constructed decade after decade and fitted to more and more ...
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