The mathematics and science behind Matter Modeling

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The mathematics and science behind Ma…

https://mattermodeling.stackexchange.com/

13d ago – Martin Sleziak

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sloshy

Feb 25 02:40

unfreeze sprinkling antifreeze

Pro

Dec 24, 2024 12:07

@user1271772 That is also true. Okay, I will try use MRCC for now and see if there is any progress with it.

Pro

Dec 24, 2024 11:52

@user1271772 I agree with you. You can read that paper, it is interesting. There are other works as well, if you are interested.
That is the problem I am trying to tackle. Getting more accuracy by discarding any parametrization in conventional FFs, say discarding LJ parameters with pure correlation energy.
See, there was a paper by Tkatchenko et al in Science (2019) where the correlation interactions were prevalent even at 10A distance. Which was not picked up by conventional FFs, but with MBD method. That was responsible for a hydrophobic pocket. I think one can modify the conventional FFs…

user1271772

Nov 13, 2024 08:14

D2h            MOLP MRCC CFOUR PySCF
=====================================
s          Ag    1   1    1     0
p_z        B1u   5   6    5     5
p_y        B2u   2   7    2     6
p_x        B3u   3   8    3     7
d_xy       B1g   4   2    4     1
d_xz       B2g   6   3    7     2
d_yz       B3g   7   4    6     3
d_z^2      Ag    1   1    1     0
d_x^2-y^2  Ag    1   1    1     0
f_xyz      Au    8   5    8     4

user1271772

Nov 13, 2024 07:58

See this: www2.fkf.mpg.de/alavi/neci/stable/page/02_dev_doc/….

Unknown

Aug 12, 2024 14:26

Hello :-) I am interested in reading the book "The finite element method for solid and structural mechanics" online with somebody who is also interested in studying the finite element method particularly its mathematical aspect. Please if you were interested email me at: [email protected] Thank you!

Xiong Sichao

Sep 7, 2023 19:55

same sorry

Earman

Mar 1, 2023 23:32

You are everywhere :) John Rennie of matter modelling, haha

uhoh

Jan 17, 2023 06:57

@ScienceAJ I will recommend you start slow, and ask one question, then see what the answers look like. You title could be "How do amateur astronomers measure stellar spectra? What equipment do they use, and can they measure objects as faint as mag +16?"

Susi Lehtola

Oct 25, 2022 15:14

You should just look at the local density: for a finite volume centered around R (e.g. a small box), compute the number of particles in the box and normalize by the volume. The solid nanoparticle will show up in such a plot as a region of high density, whereas the gas shows up as low-density area. The box size is a parameter, so you should try out several values to figure out a good compromise.

Tyberius

Dec 15, 2021 15:16

@NikeDattani wow. Thank you!!! — TribalChief 8 hours ago

Tyberius

Sep 3, 2021 16:20

The idea of a "basis set" in general is an approximation of the mathematical concept of a basis for a vector space, i.e. a set of vectors that span the entire space. "Complete basis set" should basically just translate to "basis", since we are saying we can actually represent any function in the vector space, rather than just an approximation. To have a complete basis set/basis even for 1-electron functions, we would need an infinite set of basis functions.

More Anonymous

Jul 7, 2021 13:55

@NikeDattani thanks :)))