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56 Example Questions

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up vote 14 down vote
Is there a database where we can find previously determined geometries of materials?
added by user1271772 Aug 20 '19 at 2:32
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up vote 11 down vote
Is it practical to model materials using Gaussians?
added by user1271772 Aug 20 '19 at 1:52
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up vote 11 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 '19 at 19:23
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up vote 11 down vote
Which is the best functional to use for Transition metal geometry optimization?
added by QMlab Aug 25 '19 at 0:31
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up vote 11 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 '19 at 10:05
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up vote 11 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 '19 at 9:24
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up vote 10 down vote
Why are there no correlation consistent basis sets for potassium that are generally contracted?
added by user1271772 Aug 20 '19 at 1:47
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up vote 10 down vote
How are space groups fundamentally different from point groups?
added by user1271772 Aug 20 '19 at 1:50
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up vote 10 down vote
Are plane wave basis sets re-optimized for each material?
added by user1271772 Aug 20 '19 at 1:54
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up vote 10 down vote
Is there any program that supports k-points for USPPs when doing CPMD modeling materials?
added by GRH_KPL Aug 20 '19 at 16:57
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Should it be "doing CPMD modeling of materials" not just "doing CPMD modeling materials"? – user1271772 Aug 20 '19 at 20:51
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 '19 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 '19 at 18:22
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up vote 10 down vote
What specifically was it, that helped perovskites become so popular?
added by Kitchener Aug 20 '19 at 18:33
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up vote 10 down vote
What specific role does materials modeling play, in the optimising and improving of multi-junction solar cells?
added by Kitchener Aug 20 '19 at 18:39
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up vote 10 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 '19 at 18:42
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up vote 10 down vote
How do I generate an amorphous polymer unit cell for polystyrene?
added by Geoff Hutchison Aug 22 '19 at 22:14
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up vote 10 down vote
What programs allow molecular / atomic dynamics simulations?
added by Geoff Hutchison Aug 22 '19 at 22:16
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up vote 10 down vote
Are there any alternative (cheaper) methods to DFPT for phonon dispersion calculations?
added by etienne palos Aug 22 '19 at 22:19
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up vote 10 down vote
Is there a database where we can find U values (DFT+U) for different species?
added by etienne palos Aug 22 '19 at 22:23
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up vote 10 down vote
What are the similarities and differences between DFT codes VASP, Abinit, Quantum ESPRESSO and Wien2K?
added by etienne palos Aug 22 '19 at 22:27
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up vote 10 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 '19 at 22:46
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up vote 10 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 '19 at 22:55
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@user1271772 I updated the question. Is this better? – user1420303 Aug 23 '19 at 0:09
@user1420303: Yes! Much more specific than saying "calculate X for Y using Z" !! – user1271772 Aug 23 '19 at 0:11
up vote 10 down vote
Do eigenvalues in DFT mean anything?
added by QMlab Aug 25 '19 at 0:05
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"Do eigenvalues in DFT mean anything?" Just a small grammar correction :) – user1271772 Aug 25 '19 at 4:07
up vote 10 down vote
What are the simplest ways to compute ionization energies of all occupied orbital of materials?
added by QMlab Aug 25 '19 at 0:08
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up vote 10 down vote
What is the difference between unitary coupled cluster and conventional coupled cluster?
added by QMlab Aug 25 '19 at 0:22
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up vote 10 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 '19 at 4:02
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up vote 10 down vote
Has ML (Machine Learning) had any success in predicting materials with a desired functionality?
added by user205368 Aug 27 '19 at 18:17
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up vote 10 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 '19 at 18:20
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up vote 10 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 '19 at 18:29
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up vote 10 down vote
Which method is the most reliable to diabatically optimise excited states in transition metal complexes?
added by Phillip Seeber Sep 8 '19 at 22:21
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up vote 10 down vote
How to choose pseudo potential in frozen core electronic structure calcualations in material modeling?
added by Paulie Bao Sep 10 '19 at 1:40
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up vote 10 down vote
How to determine cut off energy in plane wave calculations for periodic systems in material modeling
added by Paulie Bao Sep 10 '19 at 1:47
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up vote 10 down vote
What is the largest system that current STEOM-CC could investigate.
added by Paulie Bao Sep 16 '19 at 17:35
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up vote 10 down vote
How is charge transfer modeled for periodic systems?
added by Tyberius Sep 19 '19 at 18:38
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up vote 10 down vote
What programs compute the exchange-correlation two-electron integrals for Kohn -Sham DFT?
added by Tyberius Sep 19 '19 at 18:45
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up vote 10 down vote
How does a complete basis set remove Pulay forces?
added by Tyberius Sep 19 '19 at 18:48
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up vote 10 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 '19 at 8:31
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up vote 9 down vote
How do I make a POSCAR containing single layer phosphorene from a black phosphorous cif file?
added by GRH_KPL Aug 20 '19 at 16:48
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up vote 9 down vote
How to decide if the material in question has multi-reference character?
added by QMlab Aug 25 '19 at 0:26
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up vote 9 down vote
What is the common method used to find transition states in material modeling?
added by Paulie Bao Sep 11 '19 at 13:42
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