36
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 ...
- 2,414
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 ...
- 4,889
25
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 ...
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)...
- 1,483
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 ...
- 7,401
21
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 ...
- 1,571
20
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 ...
- 1,948
19
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 ...
- 1,359
19
votes
Accepted
Choice of coordinate system for geometry optimization
You may want to have a look at this paper:
"Geometry optimization made simple with translation and rotation coordinates"
https://aip.scitation.org/doi/10.1063/1.4952956
This is not a ...
- 9,981
18
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 ...
- 9,197
18
votes
Accepted
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 ...
- 9,375
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 ...
- 2,934
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 ...
- 15.7k
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 ...
- 2,414
18
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 ...
- 7,401
18
votes
Accepted
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 ...
- 20k
18
votes
Accepted
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 ...
- 4,889
17
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 ...
- 363
17
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 ...
- 7,401
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) ...
- 1,073
17
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 ...
- 1,144
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 ...
- 928
16
votes
Accepted
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 ...
- 276
16
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. ...
- 24k
16
votes
Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields
We performed some timing benchmarks as part of our recent paper, albeit not on molecular dynamics:
"Assessing conformer energies using electronic structure and machine learning methods" Int ...
- 9,375
15
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 ...
- 24k
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 ...
- 9,197
15
votes
Accepted
General Techniques for Smart Sampling in Matter Machine Learning?
This is not an exhaustive answer. This is an evolving research area in terms of applying ML to dataset generation. I am most familiar with the use case for constructing atomistic potential energy ...
- 3,594
15
votes
Are there any good books to learn how to use DFT+U?
I recommend this as a go-to source now. We have discussed DFT+U quite a bit on this very site: GO.
Most modern books that cover DFT now cover DFT+U as well, as I believe to be the case in David Singh'...
- 4,889
14
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 ...
- 2,002
Only top scored, non community-wiki answers of a minimum length are eligible