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118 Answers

Votes Activity Newest
72
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
Jun 20 '20 at 4:27
52
DeepMind just announced a breakthrough in protein folding, what are the consequences?
Dec 2 '20 at 4:49
35
Is there a free package with robust CASSCF functionality?
May 5 '20 at 22:46
32
Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?
May 5 '20 at 22:04
31
Was Walter Kohn wrong about this?
Jun 26 '20 at 17:23
29
How does the recent Chinese quantum supremacy claim compare with Google's?
Dec 10 '20 at 23:23
27
How accurate are the most accurate calculations?
May 13 '20 at 3:05
27
What are some recent developments in density functional theory?
May 30 '20 at 6:17
23
Is there any good review paper on the density matrix renormalization group (DMRG) method?
May 6 '20 at 2:16
23
What is the largest material that has been studied using density functional theory?
May 2 '20 at 0:01
22
Supercomputers around the world
Jul 15 '20 at 2:50
21
What are the common acronyms in Materials Modelling?
May 2 '20 at 16:02
20
What is a good replacement for Gaussian?
Mar 19 at 0:35
19
In molecular mechanics, how are van der Waals forces modelled?
May 13 '20 at 9:22
18
What is matter modeling?
Mar 20 at 0:26
18
What software will allow me to combine two images?
Mar 15 at 19:35
17
What are the types of charge analysis?
Jul 1 '20 at 16:40
16
When do we abandon ab initio methods?
Feb 6 at 5:54
16
Meaning of atomic positional parameters
Jun 24 '20 at 22:42
15
Geometry optimization: what happens in the algorithm?
Mar 18 at 23:57
15
Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?
Dec 7 '20 at 0:54
15
Why are my publications getting accepted without much review from some journals, but getting rejected by the journal Computational Materials Science?
Dec 6 '20 at 6:20
15
Does the Schrödinger equation have unique solutions?
Oct 6 '20 at 21:19
15
How are continued fractions related to quantum materials?
May 2 '20 at 7:55
15
Which Linux distribution is best for Matter Modeling?
Jun 10 '20 at 2:15
15
Total spin and/or multiplicity for transition metal ions?
Jun 9 '20 at 22:20
15
What exactly is the “Optimizer” in CP2K geometry optimization?
May 24 '20 at 22:01
15
How to “get my feet wet” in Density Functional Theory by simulating a water molecule using Python
May 24 '20 at 4:28
14
Converting adsorption binding energy to absolute temperature
May 22 '20 at 17:04
14
How are quantum computers being used in drug design?
May 6 '20 at 2:20
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