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56 Example Questions

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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
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Why are screened functionals used in solid state electronic structure theory?
added by Tyberius Sep 19 '19 at 18:43
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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
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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
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In the monoclinic system why the y-axis has been chosen as unique?
added by Suraj Mahato Aug 25 '19 at 4:10
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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
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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
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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
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What computational work has been applied to the problem of valleytronics?
added by Tyberius Sep 19 '19 at 18:46
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Where can I find some examples of using a quantum computer to model materials?
added by Peter Morgan Nov 25 '19 at 1:22
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What differences are there between GAMMES(US) and GAMMES(UK)?
added by Senegal Dec 3 '19 at 0:13
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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
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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
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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
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What is the interpretation of Exchange-Correlations terms?
added by stalebhacine Dec 14 '19 at 13:34
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What differences are there between MOLCAS and OpenMOLCAS?
added by Senegal Dec 3 '19 at 0:09
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