34 votes
Accepted

How is Julia used in matter modeling?

(Disclaimer: As one of the main authors of a Julia-based DFT code, DFTK, my opinion is definitely biased) The community of people employing Julia for materials modelling is still small, but a couple ...
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32 votes
Accepted

Where is the extended Hückel method (EHM) still used today?

In an era of ab initio methods and many-body methods like the $GW$, there is not too much room for methods like the extended Hückel model to be the main method in any particular field of materials ...
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24 votes
Accepted

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

2003: Book chapter by Karen Hallberg. 2004: Reviews of Modern Physics by Ulrich Schollwoeck (2818 current citations). 2006: Advances in Physics by Karen Hallberg. 2008: JCTN: by Gabriele De Chiara ...
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23 votes
Accepted

What is the current status of machine learning applied to materials or molecular systems?

Here is state of the art research: Smith J.S. et al, Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning, July 2019 Nat. Commun. 2019, 10 (1)...
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  • 1,413
22 votes
Accepted

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

Yes, there are! One early example that's still in use today is the Universal Structure Predictor: Evolutionary Xtallography (USPEX) method. You can find many "success cases" on their website if you're ...
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  • 6,852
18 votes

Where is the extended Hückel method (EHM) still used today?

One area where the extended-Huckel method continues to see use is to form the initial guess for an SCF calculation or even just a more accurate semi-empirical method. While most electronic structures ...
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  • 13.9k
18 votes

Examples for results obtained from modeling materials having had a direct impact in discovery of new materials

A few years ago, I was fascinated by the news of the discovery of a new Carbon allotrope based on first-principle simulations by using USPEX software described here. Or particularly this article: Zhu ...
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18 votes

State of the art in computational materials design

After a little research I found a great article [1], which provides a good overview to what I asked above in Figure 2. Summarising in a table: Method effort reliability system size Interatomic ...
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17 votes

What type of education is appropriate for people interested in Materials Modeling?

As evident from the name, Materials Modelling (or Computational Materials Science as it is sometimes called) lies at the intersection of materials science and computational engineering. To answer this ...
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  • 1,274
17 votes

What are good resources to learn Materials Modeling?

I would recommend to start with Computational Materials Science: An Introduction by June Gunn Lee, The book starts from the basics and covers Molecular Dynamics and DFT featuring DFT exercises using ...
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  • 8,362
17 votes
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Are there any High-Throughput studies that aim to discover High Tc superconductors?

There are several such studies, particularly focusing on the machine-learning of critical temperatures. "Machine learning modeling of superconducting critical temperature" "An acceleration search ...
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17 votes
Accepted

What functions other than Gaussians are used for orbital basis sets?

There are two considerations guiding the choice a basis for orbital expansion: 1. Compactness; 2. Efficiency of computations. There are two common choices for basis functions (A) Gaussians and (B) ...
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  • 1,033
17 votes

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

Assuming you are interested in pursuing plane-wave periodic DFT, there is a clear best answer in my opinion and that's "Density Functional Theory: A Practical Introduction" by Sholl and Steckel. For a ...
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  • 6,852
17 votes

References for Molecular Dynamics?

Another extremely popular resource is Frenkel and Smit's textbook "Understanding Molecular Simulation". It covers all basics on molecular dynamics, Monte Carlo, some common enhanced sampling ...
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  • 1,778
17 votes
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Introduction to protein folding for mathematicians

Great question! Protein folding has been in open question for decades. Just recently, there's been a lot of discussion regarding DeepMind's AlphaFold project, which was discussed at length on our very ...
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17 votes
Accepted

Linearized Augmented Plane Wave Method vs. Pseudopotential Methods

Disclaimer: I am a developer of the Fleur code. I hope that I don't put too much bias into this answer. At least I try to not do that... When you want to solve the Kohn-Sham equations you have the ...
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16 votes
Accepted

Database or repository with values for the Hubbard potential U?

Unfortunately, I don't believe such a resource exists. One should keep in mind that it's not just a matter of a single U value for every metal, of course. The "best" empirical U value will depend on ...
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  • 6,852
16 votes

What functions other than Gaussians are used for orbital basis sets?

I would like to expand on Roman Korol's answer a bit. He already lists GTO's and plane waves as they are the most common kind of basis functions. These are characteristic for the underlying models by ...
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  • 798
16 votes
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References for Molecular Dynamics?

A good place to start is the classical Allen-Tildesley book, Computer Simulation of Liquids, which covers the basics of molecular dynamics that hasn't really changed in a long time. The book can be ...
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  • 14.2k
15 votes

Examples for results obtained from modeling materials having had a direct impact in discovery of new materials

This answer is adopted from the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino Greeley et al. (2006) searched for potential replacements ...
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  • 8,362
15 votes

What is the state of the art in terms of local atomic environment descriptors for machine learning?

If you are familiar with the Behler-Parrinello symmetry functions implemented in AMP, you may be interested in seeing how they compare to other atom-centered representations in terms of speed and ...
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15 votes
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Is the DYNAMO code developed by LAMMPS still available?

This is Steve Plimpton. So far as I know there is no official DYNAMO website or download location. The code long pre-dates the popularity of source code "repositories". It was developed by Daw and ...
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15 votes

What are good resources to learn to code for matter modeling?

The missing semester: An MIT Course For a beginner in the field, most often the difficulty would be in working with unix-like environments, which is the only way to access many of the matter modeling ...
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14 votes

What type of education is appropriate for people interested in Materials Modeling?

I think that it is not the education per se (a Masters or PhD in Physics or Chemistry, for example), but the set of disciplines you take that will help you to better understand and work in the ...
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  • 18.5k
14 votes

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

Thomas has listed some great resources. Let me add some more, mostly materials science-related ones: NOMAD has regular workshops, "Hands-on DFT and beyond", and the recordings from 2017, Berlin are ...
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  • 1,638
14 votes

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

1. Online course on Computational Materials Physics by Prof. Stefaan Cottenier All content is offered via prerecorded videos. Each video comes with a task, and after submitting the task there is in ...
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  • 8,362
14 votes

Where is the extended Hückel method (EHM) still used today?

I know of at least one place, where it is relatively common to use the extended Hückel theory in practise: in generating initial guess orbitals for further electronic structure calculations. The most ...
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14 votes

Is the DYNAMO code developed by LAMMPS still available?

There is a page on the Sandia labs website that includes download links for all the software developed by Steve Plimpton. It sounds as if he reimplemented all the functionality of DYNAMO into a ...
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  • 13.9k
14 votes

Create a new DFT functional from experimental data

An starting point can be the following review paper: Designing meaningful density functional theory calculations in materials science—a primer. Ann E Mattsson et al. 2005 Modelling Simul. Mater. Sci. ...
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  • 18.5k
13 votes

What is the current status of machine learning applied to materials or molecular systems?

Machine learning (ML) is rapidly gaining its popularity in the field of materials science due to its exceptional ability to learn from data to guide experimentalists, thus reducing traditional trial ...
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