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For questions related to the history of materials modeling.

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24 votes
4 answers

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 ...
9 votes
1 answer

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

Regarding the branch of matter modeling that deals with electronic structure methods, I think we can divide it in two camps: Those who work mostly with planewave-based software, geared towards ...
28 votes
0 answers

Where/when did the fields of Operations Research and Spin Physics or Molecular Dynamics begin to cross-pollinate?

Operations Research is a field of mathematics in which optimal or near-optimal solutions are sought for complicated problems. In the modeling of materials, we often optimize Ising models, in which the ...
41 votes
16 answers

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: $$\...
24 votes
2 answers

What is matter modeling?

Perhaps a stupid question, but.. what is matter modeling? I've never heard of it, and a google search just returns news articles about this site that seem to assume you already know what it is. I can'...
76 votes
6 answers

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 ...
12 votes
1 answer

Analog computing in matter modeling today: Any applications?

When we think about computers and computing today, almost invariably we think about digital computers, the ever-present objects today. But reading this question in the Chemistry stackexchange, How are ...
14 votes
4 answers

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 ...
10 votes
1 answer

Examples of matter modeling in fiction

Can you remember any example of a work of fiction, for example, movie, book, short story, anime, et cetera, where computational matter modeling was an important plot device? I'm looking for examples ...
5 votes
0 answers

Do we have authorship rankings in our field or related fields? [closed]

I was reading about the field of "energy economics" and found it fascinating that there is a list of "top 20" authors: At first this seemed strange: What does it even mean to be ...
37 votes
1 answer

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,...