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Matter Modeling

Beta Q&A site for materials design and spectroscopy.

3
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We are in Day 180 and two users have reached 10 posts on the beta, but they are not being marked as having “fulfilled commitment”

oct 27 at 16:05 animuson♦ 736
2
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A user who posted 11 times in the Beta is not being recognized as having “fulfilled commitment” but users with fewer than 10 posts are

oct 27 at 15:14 animuson♦ 736
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Edited 'x days ago' link not working

jul 20 at 17:47 Glorfindel 758
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How can this proposal be clearly distinguished from Chemistry, Physics, Computational Science, …?

may 26 at 19:23 Nike Dattani 3,384
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What should this site be called?

may 25 at 1:04 Nike Dattani 3,384

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This proposal is now in the Beta phase — example questions are locked!

56 Example Questions

active newest votes
up vote 1 down vote
Is it possible to do 4-dimensional finite element modeling in a software like ABAQUS or CalculiX?
added by GRH_KPL Aug 20 '19 at 16:40
link
up vote 1 down vote
Why are screened functionals used in solid state electronic structure theory?
added by Tyberius Sep 19 '19 at 18:43
link
up vote 0 down vote
In the context of finite element modeling of materials, what is meant by "isoparametric parameter" ?
added by GRH_KPL Aug 20 '19 at 16:37
link
up vote 0 down vote
What do perovskite solar cells need, in order to reach the efficiency of the leading multi-junction solar cells?
added by Kitchener Aug 22 '19 at 18:32
link
up vote 0 down vote
In the monoclinic system why the y-axis has been chosen as unique?
added by Suraj Mahato Aug 25 '19 at 4:10
link
up vote 0 down vote
Is the PBC (materials) module in PySCF able to do anything that no other program can do?
added by user205368 Aug 27 '19 at 17:59
link
up vote 0 down vote
Why does 'wfn_return' give the same result for SCF and MP2 in Psi4? I am modeling the material graphene.
added by user205368 Aug 27 '19 at 18:04
link
up vote 0 down vote
How to optimize exchange correlation functional (XC) in DFT electronic structure calculations in materials modeling?
added by Paulie Bao Sep 10 '19 at 1:32
link
up vote 0 down vote
What computational work has been applied to the problem of valleytronics?
added by Tyberius Sep 19 '19 at 18:46
link
up vote 0 down vote
Where can I find some examples of using a quantum computer to model materials?
added by Peter Morgan Nov 25 '19 at 1:22
link
up vote 0 down vote
What differences are there between GAMMES(US) and GAMMES(UK)?
added by Senegal Dec 3 '19 at 0:13
link
up vote 0 down vote
Is there an MRCC interface with OpenMOLCAS ? I would like to do CCSDT(Q) in the same program as my RASSCF and RASPT2.
added by Senegal Dec 3 '19 at 0:20
link
up vote 0 down vote
I have calculated DBOC in CFOUR, is it possible for me to re-use the RDMs for something else in a future day? Can they be printed somewhere?
added by Senegal Dec 3 '19 at 0:31
link
up vote 0 down vote
The MOLCAS manual says for MC-PDFT: "Three translated functionals are currently available: tPBE, tLSDA and tBLYP". How can I add a new functional?
added by Senegal Dec 3 '19 at 0:35
link
up vote 0 down vote
What is the interpretation of Exchange-Correlations terms?
added by stalebhacine Dec 14 '19 at 13:34
link
up vote -1 down vote
What differences are there between MOLCAS and OpenMOLCAS?
added by Senegal Dec 3 '19 at 0:09
link
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