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49 Example Questions

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up vote 12 down vote
Is there a database where we can find previously determined geometries of materials?
added by user1271772 Aug 20 at 2:32
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up vote 10 down vote
How are space groups fundamentally different from point groups?
added by user1271772 Aug 20 at 1:50
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up vote 10 down vote
Is it practical to model materials using Gaussians?
added by user1271772 Aug 20 at 1:52
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up vote 10 down vote
Are plane wave basis sets re-optimized for each material?
added by user1271772 Aug 20 at 1:54
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up vote 10 down vote
Is there any hybrid of Gaussians and plane waves that is accepted as mainstream for materials modeling?
added by GRH_KPL Aug 20 at 17:01
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up vote 10 down vote
Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?
added by Kitchener Aug 20 at 18:22
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up vote 9 down vote
What are the similarities and differences between DFT codes VASP, Abinit, Quantum ESPRESSO and Wien2K?
added by etienne palos Aug 22 at 22:27
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up vote 9 down vote
What is the difference between unitary coupled cluster and conventional coupled cluster?
added by QMlab Aug 25 at 0:22
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up vote 6 down vote
Why are there no correlation consistent basis sets for potassium that are generally contracted?
added by user1271772 Aug 20 at 1:47
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up vote 6 down vote
How can I reduce computational cost before running HSE06 to reduce underestimating errors in GGA bandgaps?
added by etienne palos, edited by warren Aug 29 at 19:23
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up vote 5 down vote
Is there any program that supports k-points for USPPs when doing CPMD modeling materials?
added by GRH_KPL Aug 20 at 16:57
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Should it be "doing CPMD modeling of materials" not just "doing CPMD modeling materials"? – user1271772 Aug 20 at 20:51
up vote 4 down vote
Has ML (Machine Learning) had any success in predicting materials with a desired functionality?
added by user205368 Aug 27 at 18:17
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up vote 3 down vote
What specifically was it, that helped perovskites become so popular?
added by Kitchener Aug 20 at 18:33
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up vote 3 down vote
How do I generate an amorphous polymer unit cell for polystyrene?
added by Geoff Hutchison Aug 22 at 22:14
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up vote 3 down vote
Which is the best functional to use for Transition metal geometry optimization?
added by QMlab Aug 25 at 0:31
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up vote 2 down vote
Is there a database where we can find U values (DFT+U) for different species?
added by etienne palos Aug 22 at 22:23
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up vote 2 down vote
I plan to compute the energy elimination curve of F from H3CF using MP2/cc-pVDZ. Is this a reasonable choice?
added by user1420303 Aug 22 at 22:55
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@user1271772 I updated the question. Is this better? – user1420303 Aug 23 at 0:09
@user1420303: Yes! Much more specific than saying "calculate X for Y using Z" !! – user1271772 Aug 23 at 0:11
up vote 2 down vote
Do eigenvalues in DFT mean anything?
added by QMlab Aug 25 at 0:05
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"Do eigenvalues in DFT mean anything?" Just a small grammar correction :) – user1271772 Aug 25 at 4:07
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 at 16:40
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up vote 1 down vote
How do I make a POSCAR containing single layer phosphorene from a black phosphorous cif file?
added by GRH_KPL Aug 20 at 16:48
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up vote 1 down vote
What specific role does materials modeling play, in the optimising and improving of multi-junction solar cells?
added by Kitchener Aug 20 at 18:39
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up vote 1 down vote
Why have 7-J (7-junction) solar cells not been explored (or at least, not yet been featured in the NREL cell efficiency plot)?
added by Kitchener Aug 20 at 18:42
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up vote 1 down vote
What programs allow molecular / atomic dynamics simulations?
added by Geoff Hutchison Aug 22 at 22:16
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up vote 1 down vote
Are there any alternative (cheaper) methods to DFPT for phonon dispersion calculations?
added by etienne palos Aug 22 at 22:19
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up vote 1 down vote
What are the uncertainties and computational cost of some of the most used methods used in quantum chemistry for computing energies?
added by user1420303 Aug 22 at 22:46
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up vote 1 down vote
How to decide if the material in question has multi-reference character?
added by QMlab Aug 25 at 0:26
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up vote 1 down vote
Can we force CFOUR to cache T3 and T4 amplitudes in the NCC module? I'm modeling the material graphene.
added by user205368 Aug 27 at 18:20
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up vote 1 down vote
Can someone explain how the COSMO (Conductor-like Screening Model) works and how to properly apply it? I can use MOLCAS, Turbomole, MOLPRO, or ORCA.
added by user205368 Aug 27 at 18:29
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up vote 1 down vote
How is charge transfer modeled for periodic systems?
added by Tyberius Sep 19 at 18:38
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up vote 1 down vote
Is there any open source code able to perform both orbital- and real-space QMC calculation?
added by Mohammad reza Hosseini Sep 25 at 10:05
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up vote 1 down vote
How to create a surface with fractional dimension (not integer dimension)? Is it possible to do it using Atomic Simulation Environment (ASE) code?
added by user83684 Sep 27 at 8:31
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up vote 1 down vote
What are some examples for results obtained from modeling materials having had a direct impact in discovery of new materials?
added by rashid Sep 30 at 9:24
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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 at 16:37
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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 at 18:32
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up vote 0 down vote
What are the simplest ways to compute ionization energies of all occupied orbital of materials?
added by QMlab Aug 25 at 0:08
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up vote 0 down vote
Why more symmetrical space-group is always preferred in the structure solution? Does higher symmetry lead to higher stability?
added by Suraj Mahato Aug 25 at 4:02
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up vote 0 down vote
In the monoclinic system why the y-axis has been chosen as unique?
added by Suraj Mahato Aug 25 at 4:10
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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 at 17:59
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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 at 18:04
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up vote 0 down vote
Which method is the most reliable to diabatically optimise excited states in transition metal complexes?
added by Phillip Seeber Sep 8 at 22:21
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