Highest scored questions
4,805 questions
85
votes
6
answers
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Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
Some time ago I've read this news article, Mathematicians Discover the Perfect Way to Multiply, reporting a discovery published in 2019, where Harvey and Hoeven[1] found a algorithm able to execute ...
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57
votes
7
answers
2k
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Is there a database where we can find previously determined geometries of materials?
For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?
55
votes
5
answers
2k
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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 ...
54
votes
3
answers
9k
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DeepMind just announced a breakthrough in protein folding, what are the consequences?
There was some recent media reporting about a purported Google breakthrough on applying machine learning techniques to tackle the protein folding problem, as told for example in this news article, ...
- 4,198
48
votes
10
answers
12k
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What are the types of charge analysis?
I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
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46
votes
16
answers
3k
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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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44
votes
4
answers
10k
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How should one choose the time step in a molecular dynamics integration?
Choosing too small of a timestep leads to an unrealistic simulation time, whereas too big of a timestep leads to the system not being represented correctly (or, in the case of an algorithm like SHAKE, ...
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43
votes
14
answers
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Supercomputers around the world
For a matter modelling person, the most valuable resource is computing power. For many of us, computing power at hand limits the scale of problems we can solve. There are many national supercomputing ...
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42
votes
4
answers
14k
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 ...
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41
votes
5
answers
2k
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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 ...
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41
votes
1
answer
2k
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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,...
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39
votes
13
answers
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What is a good programming language for matter modeling?
What is a good programming language for matter (e.g. molecular or materials) modeling?
Since this is a broad field, I don't expect there to be only one answer.
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38
votes
2
answers
1k
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Machine learning interatomic potentials for molecular dynamic simulations: are they good?
I know the general question of machine learning in computational chemistry has been already raised here: What is the current status of machine learning applied to materials or molecular systems?
...
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37
votes
3
answers
1k
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In molecular mechanics, how are van der Waals forces modelled?
In terms of energy, how are van der Waals forces modelled (are there formulas/laws that govern these)?
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36
votes
20
answers
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What are the freely available crystal-structure visualization softwares?
I use VESTA mostly for crystal structure visualizations.
What other options are available?
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