Questions tagged [from-phys-se]
Questions that were first asked on Physics Stack Exchange.
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Mathematical expression of SCAN (Strongly Constrained and Appropriately Normed) constraints in DFT
(This question is originally posted on physics stackexchange, but someone suggested me to post on this site, so there you go)
I'm compiling the mathematical expression of SCAN (Strongly Constrained ...
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How do I simulate the interaction between two atoms?
I want to build a rough atom interaction simulator, where pushes two (or more) atoms toward each other and they should behave physically correctly: attract, bond or repel with some force. So that is ...
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Separation of valence bands in transition metal dichalcogenides (TMDs)
The image below refers to a phenomenon that occurs in TMDCs (transition metal dichalcogenides) monolayers that allowed the development of valleytronics. Why are there separate bands of different ...
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The Hund's J - Why can this be quantified?
I was reading on the implementation of Hubbard 'U' in Density Functional Theory. The Hubbard 'U' can be thought of as a parameter that accounts for the on-site electron-electron interactions in ...
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Does the Schrödinger equation have unique solutions?
I am learning DFT and the Hohenberg Kohn Theorem of Existence. It says that there is a one-to-one correspondence between the external potential and the density.
However the proofs that I have seen ...
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