The campaign to reach 10 questions/day:
- ATTENTION Matter Modelers: Can we ask 30 questions in the next 24 hours?
- Matter Modeling needs a lot more questions before 28 July: Here's why
- Salvaging the DFT questions and questions that fall unambiguously within our territory, from other sites
Was a SUCCESS!
But with this success, we have also lost some of the success we had achieved just before in our campaign to make our percentage of questions answered higher.
To climb back up to 90% while our questions/day metric is high, we just need 21 unanswered questions answered, and I think the following are very do-able!
I get an error 'Conversion from Z-matrix to cartesian coordinates failed' in Gaussian09. Any suggestions? (get this user's G09 input running without the error) DONE by Tyberius
What resources are available to learn how to do something in VASP? (add VASPwiki and others) DONE by ProfM
Calculate free energy for a canonical (NVT) ensemble (the comment chain indicates that the question can be temporarily closed until more details are added, since our top user of the MD tag says the question is too unclear for them to answer. The user has given us permission to close the question) DONE by Tyberius
Is the non-trivial band topology in a system, caused by spin-orbit-coupling or band inversion? (ProfM seems already to have answered some of it in a different question linked in the comments?)
Citizen science projects in Matter Modeling (I can answer it) DONE
What are the types of DMRG? (I'll learn enough to answer it if I have to, but I'm volunteering to answer a lot more of these, so it will be hard time-wise. I would appreciate help here since I'm not a DMRG expert). DONE
How to automatically plot atomic structures with magnetic moments? (Cody's comment suggest he might be able to answer it?) DONE
Parallel algorithms on unstructured closed graphs (could potentially be migrated to one of the SEs listed in the comments, but not absolutely necessary yet).
What's the largest system we can study based on "fundamental limits to computation"? (I can try to answer it if we're really deparate but would have to read the paper first. Hopefully we can answer enough other questions quickly).
Interpreting electron localization function (ELF) results (Cody described the ELF in the partial charges question, perhaps he can answer?)
Structural biology vs condensed matter prediction (I can try to answer if necessary)
Orbital-free DFT and Density Functional Tight-Binding: Comparison (vcw says in the comments that they might at least know the OF-DFT part, just not the DFTB part).
What are the ways to add dynamic correlation to an MCSCF wavefunction? (I can try to learn enough to answer, but it will take time)
What are real examples where fractals were used in Matter Modeling? (The reference that Anyon gave the comments makes it easy for someone to answer. Anyon said they may not be able to).
Why are single excitations ignored in the MP2 component of double hybrids functional calculations? (Tyberius said he might be able to answer)
How do the various programs read or write integrals in FCIDUMP format? (I might be able to answer, but will be short on time)
Can we "invert" Density Functional Theory through sufficiently accurate experiment? (Cody and Camps seem to have answers, based on the comments?)
What are the types of Quantum Molecular Dynamics (QMD)? (I'll try to answer if absolutely necessary if I have time, Tyberius said he could also)
Examples of matter modeling in fiction (I'll try to answer if absolutely necessary, but time will be getting very short).
The following don't seem too much harder than the above:
- How to extract lattice constants a and c from relaxed hexagonal structure using VASP?
- Coupling between 1st and 2nd order phase transitions?
- Properties that can be deduced from Band structure and DOS
- How can I draw the energy bands for the first and second zones of Brillouin? Is it conductor or insulator?
- DFT code for quantum simulation of atomic heat transport
- Theories for electronic transport calculations
- Which software programs can be used to study SRR (split ring resonator) based meta-material and its cloaking properties
- Charge density wave and band inversion
- How does infinite DMRG work?
- For which materials is the Bethe lattice a good model to compute the density of states of the conduction band?
- Which DMRG package has the easiest learning curve?
- Anomalous Quantum Hall Effect
- What are the top journals that focus on or cover matter modeling?
- Overcoherence problem in Ehrenfest dynamics
- What is the difference between Ehrenfest dynamics and Born-Oppenheimer Molecular Dynamics?
- Sample LAMMPS file for graphene growth on a metal surface
- Calculations using SIESTA and TranSIESTA