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Questions tagged [density-functional-theory]

For questions about simulations using Density Functional Theory.

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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 ...
Nike Dattani - No Free Time's user avatar
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
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41 votes
5 answers
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Why do we have so many DFT codes (softwares)? Are they redundant?

Lejaeghere et. al studied reproducibility of DFT codes (softwares) by comparing 15 different codes employing 40 different potentials. The study concluded that most codes agree very well, with ...
Thomas's user avatar
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41 votes
4 answers
12k views

How to write my own density functional theory (DFT) code in Python?

I am a DFT user and at some point in the future, I would like to write my own DFT code in Python to help gain a deeper understanding of DFT. As mentioned in a previous answer people have written their ...
Thomas's user avatar
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40 votes
1 answer
2k views

Was Walter Kohn wrong about this?

In Kohn's Nobel Lecture, he claimed that: "In general the many-electron wave function $\Psi(\mathbf{r}_1,\ldots,\mathbf{r}_N)$ for a system of $N$ electrons is not a legitimate scientific concept,...
ProfM's user avatar
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35 votes
3 answers
2k views

What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?

Most periodic density functional theory (DFT) codes use plane-wave basis sets in conjunction with three-dimensional periodic boundary conditions. In contrast, for molecular systems of finite size, ...
Andrew Rosen's user avatar
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33 votes
6 answers
4k views

What are the types of DFT?

Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to ask: What are the different ...
Nike Dattani - No Free Time's user avatar
33 votes
1 answer
2k views

What correlation effects are included in DFT?

In wavefunction methods the accuracy of the description of a system of electrons can be improved systematically starting from a reference, usually a Hartree-Fock wavefunction. This difference between ...
Verktaj's user avatar
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32 votes
2 answers
1k views

Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?

Most of the conventional DFT codes or software use LDA, GGA, meta-GGA, PBE, etc. exchange-correlation functionals, but I'm wondering if there is any DFT code or software that uses the new generation ...
Mithridates the Great's user avatar
31 votes
1 answer
2k views

Approximate equivalence table between Pople's basis sets and Jensen's DFT optimized polarization consistent basis sets (pcseg-n)

At first I posted this question in chemistry.stackexchange.com, before materials.stackexchange.com was launched in beta. As it went unaswered, I'm giving a try here. I have some calculations results ...
ksousa's user avatar
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31 votes
3 answers
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Why does orbital-free DFT scale linearly with system size?

In answering another question here (Is there any relevant DFT formalism apart from the Kohn-Sham approach?), I came across numerous statements that Orbital-Free DFT should scale linearly with system ...
Tyberius's user avatar
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30 votes
5 answers
2k views

When and Why does Density Functional Theory (DFT) fail?

Every method has its strengths and weaknesses. For instance, a strength of DFT is that is has HF like speeds, but can also account for electron-correlation and this is a pretty big feature since ...
B. Kelly's user avatar
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29 votes
3 answers
3k views

How big should a supercell be in phonon calculations?

Is 2x2x2 enough, or is larger needed? I know that a convergence test must be carried out, but increasing supercell size enormously increases computational time, and I am using the Python program ...
Alfred's user avatar
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29 votes
3 answers
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What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?

It is known that neither LDA or GGA correctly account for the strong on-site Coulomb interaction of localized electrons[1]. A cost-effective way of correcting this is by using a Hubbard-like term $U$. ...
epalos's user avatar
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28 votes
3 answers
3k views

Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications?

Kohn-Sham DFT appears to be so popular even though it is strictly a ground-state method - all calculations are done at 0 K. How then, is it so popular when describing materials that have real-life ...
livars98's user avatar
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28 votes
3 answers
3k views

How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python

I just saw I am a beginner in Density Functional Theory. What are some resources that could help me to learn the basics? and it reminded me that few years ago I'd asked How can I calculate the charge ...
uhoh's user avatar
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28 votes
2 answers
2k views

What are good ways to reduce computing time when working with large systems in VASP?

I know that parallelization is an important factor, however, I wanted to know if there are any other methods of reducing computing time when dealing with large systems without sacrificing accuracy. ...
Daniel M.'s user avatar
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27 votes
4 answers
702 views

Available methods and codes for materials discovery / crystal structure prediction?

There are many open databases and projects that allow you to access computed crystal structures of experimentally known compounds, registered in the Inorganic Crystal Structure Database (ICSD). These ...
epalos's user avatar
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27 votes
2 answers
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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 ...
Verktaj's user avatar
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26 votes
3 answers
4k 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 ...
Tristan Maxson's user avatar
26 votes
3 answers
1k views

What is the largest material that has been studied using density functional theory?

Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional ...
Andrew Rosen's user avatar
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25 votes
3 answers
5k views

Geometry optimization: what happens in the algorithm?

Geometry optimization using density functional theory (DFT) is done by moving the atoms of a molecule to get the most stable structure with the lowest possible ground state energy. My question is what ...
Shalini's user avatar
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25 votes
4 answers
1k 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 ...
Firman's user avatar
  • 893
25 votes
1 answer
738 views

How do you calculate the "true" chemical potential in classical density functional theory?

In classical density functional theory, one traditionally calculates the chemical potential by taking the variational derivative, \begin{equation} \mu_{i} = \frac{\delta F}{\delta \rho_{i}}\tag{1} \...
Doug's user avatar
  • 353
24 votes
2 answers
471 views

What are the different ways of calculating dispersion constants?

There are many different dispersion corrections out there. The most famous is D3 [1] (and the new D4 [2]), but there's probably other approaches too. The dispersion energy can be written as: $$ E_{\...
schneiderfelipe's user avatar
23 votes
3 answers
997 views

How to do periodic DFT calculations using Quantum ESPRESSO?

I have only done quantum mechanical computations using non-periodic wavefunctions. I'd like to try to periodic-wavefunction density functional theory. Quantum ESPRESSO seems like a good package ...
Cody Aldaz's user avatar
  • 8,017
23 votes
4 answers
2k views

Difficult cases for converging Kohn-Sham SCF calculations

In a recent article by Woods et. al.[1] a couple of methods for converging ground-state Kohn-Sham DFT calculations are reviewed and compared. In their test suite they give plenty of examples for badly ...
Michael F. Herbst's user avatar
23 votes
2 answers
686 views

Create a new DFT functional from experimental data

This is my first time here and I think you can help me. I would like to try (just for fun) to create a new DFT functional starting from experimental data. Do you have any manual, procedure or ...
NickZ's user avatar
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23 votes
1 answer
3k views

Why is the band structure of a supercell more dense than for simple cell?

In order to do DFT calculations of metallic alloys, the start point is a supercell, whose atoms are changed to match the desired stoichiometry. Gold and Silver, for example, both have FCC structure. ...
Anibal Bezerra's user avatar
23 votes
2 answers
433 views

In DFT, while studying a system using different exchange-correlation functional approximations, are we expected to check convergence for each method?

As pointed out in a previous question each time you start a new DFT calculation, it is recommended to do a convergence test. If I am studying a system using different exchange correlation functional ...
Thomas's user avatar
  • 9,132
22 votes
5 answers
2k views

Tools for high-throughput DFT studies?

High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials innovation. It involves ...
Thomas's user avatar
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22 votes
3 answers
4k views

k-points and ENCUT convergence tests before or after relaxation?

Let's say I want to relax a structure using VASP. K-points and ENCUT convergence tests must be conducted before or after relaxation? and which tags should be ...
Chi Kou's user avatar
  • 5,833
22 votes
4 answers
3k views

Solving the Schrödinger equation as a service?

Does anyone know of a company with a cloud-based service which takes some representation of a molecule as an input, and then somehow solves the Schrödinger equation to some level of accuracy and ...
Todd Law's user avatar
  • 391
22 votes
2 answers
12k views

Calculating HSE06 band structures on Quantum ESPRESSO

I am currently trying to figure out how to compute band structures for my system, using the hybrid functional HSE06. I'm doing this on Quantum Espresso. As I understand, there are a handful of ways to ...
livars98's user avatar
  • 2,496
22 votes
1 answer
2k views

What are the pre/post processing tools available for VASP?

I am aware of pyPROCAR and VASPKIT. Are there any other tools supporting VASP
Thomas's user avatar
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22 votes
1 answer
274 views

Database or repository with values for the Hubbard potential U?

The Materials Project and other materials databases have a nice periodic table on their home page that allows you to search for compounds. For some materials, they give an empirical $U$ value used to ...
epalos's user avatar
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21 votes
4 answers
2k views

What are the pitfalls for new users of DFT?

This question is inspired from a post in another SE. Many users these days use density functional theory codes as 'black boxes' and hence its natural to expect that they would have made many mistakes ...
Thomas's user avatar
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21 votes
4 answers
3k views

Is it possible to calculate the Curie temperature for magnetic systems?

Using DFT calculations we can know the electronic and magnetic property of the system at 0 K. I am wondering if there is any computational method to know the curie temperature of magnetic materials? ...
UJM's user avatar
  • 2,611
21 votes
2 answers
598 views

What methods are available for excited state calculations in solids?

In the spirit of a succint answer (3 paragraphs maximum) to create a useful resource, what are the types of excited state calculation available for solids? Please add to the list: Quasiparticle ...
ProfM's user avatar
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21 votes
1 answer
3k views

Are there differences in accuracy and reliability between the frozen phonon method and Density Functional Perturbation Theory?

When proposing or predicting new materials, whether in the bulk or in two dimensions, it is important to discuss the stability of the system. This is usually done through thermodynamics and(or) ...
epalos's user avatar
  • 4,869
21 votes
2 answers
358 views

Semi-infinite surfaces for adsorption: a valid approach?

I'm currently trying to surface reaction of small molecules on metal oxides in VASP. Several papers I've read have approached surface energy calculations in a variety of ways. I first began looking at ...
Charlie A's user avatar
  • 411
21 votes
1 answer
182 views

What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product?

High-throughput computational screening, inverse materials design, and advances in machine learning have really accelerated the pace in which we can identify novel materials for a wide range of ...
Andrew Rosen's user avatar
  • 7,391
21 votes
1 answer
268 views

What are the recent developments of TDDFT to simulate the excited properties of materials?

The time-dependent density functional theory (TDDFT) and the many-body perturbation method (GW@BSE) are considered as the two most popular and successful methods to describe the excited-stated ...
Jack's user avatar
  • 15.2k
20 votes
2 answers
2k views

What is a Padé approximant?

I have been looking at using Goedecker-Teter-Hutter (GTH) pseudo-potentials and I came across the abbreviation PADE. I was wondering what this abbreviation actually stood for and how it is related to ...
Wychh's user avatar
  • 2,167
20 votes
3 answers
2k views

Are there any online course/video lectures available on Density functional theory?

Please mention good online video lectures on theoretical foundations and practical implementation of DFT.
Thomas's user avatar
  • 9,132
20 votes
2 answers
2k views

I am a beginner in DFT. What are some resources that could help me to learn the basics?

I am a beginner in DFT. Please suggest me some good material to understand the basics.
sonia rani's user avatar
20 votes
2 answers
2k views

Norm-Conserving or Ultrasoft, which pseudopotential to choose?

Ultrasoft pseudopotential (USPP), in general, requires a lower energy-cutoff to the plane waves when compared to Norm-Conserving ones (NC). On the other hand (at least with Quantum ESPRESSO) the ...
Anibal Bezerra's user avatar
20 votes
2 answers
719 views

Meaning of atomic positional parameters

I am trying to model some materials with DFT, so I intended to start out with the structure. However, some texts that present XRD data, use a term called atomic positional parameter. I can't seem to ...
livars98's user avatar
  • 2,496
20 votes
3 answers
532 views

Hexagonal lattice volume EOS fit

I have a little problem concerning hexagonal volume fitting using VASP. I have followed these steps: Relax the structure from a given volume using ISIF =4 Copy ...
Chi Kou's user avatar
  • 5,833
20 votes
1 answer
6k views

What makes PBE the most preferred functional over other GGA functionals?

There are many GGA functionals like PW91, PBE, and BLYP. However the most popular functional is the PBE. What is the reason PBE functional so popular?
Thomas's user avatar
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