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Top Questions
11
votes
How can I properly attach ligands to a surface?
density-functional-theory
quantum-espresso
band-structure
surfaces
ligands
asked Jan 27, 2021 at 10:35
mattermodeling.stackexchange.com
10
votes
Is Wannier 90 computationally expensive to run?
density-functional-theory
high-performance-computing
wannier90
asked Feb 11, 2021 at 5:29
mattermodeling.stackexchange.com
10
votes
How can I calculate the J value in an antiferromagnetic material?
density-functional-theory
magnetism
condensed-matter
model-hamiltonians
spin-exchange
asked Apr 8, 2021 at 16:21
mattermodeling.stackexchange.com
9
votes
Can we consider SOC in FM materials using QE?
density-functional-theory
quantum-espresso
magnetism
spin-orbit-coupling
asked Jan 27, 2021 at 11:45
mattermodeling.stackexchange.com
9
votes
Should I use a lower threshold for calculations involving SOC?
density-functional-theory
quantum-espresso
self-consistent-field
spin-orbit-coupling
asked Jan 23, 2021 at 13:48
mattermodeling.stackexchange.com
8
votes
How do I interpret the Gaussian16 wavefunction file?
gaussian
orbitals
wavefunctions
asked Feb 15, 2021 at 17:21
mattermodeling.stackexchange.com
6
votes
How can I properly represent paramagnetic materials in DFT calculations?
reference-request
quantum-espresso
magnetism
asked Jan 19, 2021 at 15:55
mattermodeling.stackexchange.com
Top Answers
No answers with score of 5 or more
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