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Questions tagged [quantum-mechanics]

Refers to the branch of mechanics that deals with the mathematical description of the motion and interaction of subatomic particles, in particular electrons.

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12 votes
1 answer

What are the types of Quantum Molecular Dynamics (QMD)?

In similar spirit to recent questions on Quantum Monte Carlo, ab-initio Molecular Dynamics, types of SCF, and others, I would like to ask: What are the types of Quantum Molecular Dynamics (QMD)? As I ...
epalos's user avatar
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15 votes
3 answers

What is the best program to manipulate plane-wave DFT wavefunctions to calculate custom matrix elements?

For pedagogical reasons, I am looking for ways to calculate quantum-mechanical quantities such as $\langle m | \dot{m}\rangle, \langle m | \dot{n}\rangle, \langle m | \ddot{n}\rangle$ using ...
TribalChief's user avatar
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20 votes
3 answers

How are continued fractions related to quantum materials?

In my spare time, I have been studying and analysing continued fractions. I was having a conversation with someone on Discord in a Mathematics server and he was telling me that continued fractions ...
Mr Pie's user avatar
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18 votes
1 answer

Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?

Slater type orbitals (STO) are considered to be more accurate than gaussian type orbitals (GTO) for atomic and molecular QM calculations because - among other reasons - they decay with $e^{-\alpha r}$ ...
Arc's user avatar
  • 603
16 votes
1 answer

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 ...
GalliumBeryllium's user avatar
13 votes
2 answers

How can we say that the KS equation is describing a noninteracting many-electron system?

Based on HK's two theorems, the density functional theory was built. Because one can't find the universal energy functional $F_{HK}[n(r)]$, Kohn and Sham further proposed the Kohn-Sham ansatz: mapping ...
Jack's user avatar
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11 votes
2 answers

How to derive the effective Hamiltonian of two-dimensional TMDCs monolayers?

TMDs are transition metal dichalcogenides and have the chemical formula MX$_2$ where M is the transition metal and X is the chalcogen. An example of a TMD is MoSe$_2$. I would like to demonstrate that ...
Carmen González's user avatar
6 votes
1 answer

Example of a standard/archetypal/simple 4-band un-gapped condensed matter model with analytic results?

I am looking to study Berry phase-like phenomena in an un-gapped material model. However, I am having trouble finding a widely-used 4-band model with analytic expressions for wavefunctions and ...
TribalChief's user avatar
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5 votes
1 answer

What is the best algorithm for ERIs of contracted gaussian atomic orbitals

I am currently working on python script that does Hartree-Fock-Calculations. I try to avoid packages as good as possible. I've figured out how to calculate the one electron integrals when it comes to ...
lela2011's user avatar
  • 125
4 votes
2 answers

How spin-orbit coupling makes spin-forbidden reactions possible?

My question is related to the Wikipedia page of spin-forbidden reactions When a reaction converts a metal from a singlet to triplet state (or ...
Bottisham's user avatar
2 votes
1 answer

Understanding the complexity of geminal-based wavefunctions

Cross-posted on Reddit. I have been reading through [1] to get a better understanding of geminal-based methods. Some short passages are included below: The occupation of each orbital in the expansion ...
kevin's user avatar
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1 vote
1 answer

Algorithm for finding the v=1 state of an H2O molecule

In the context of simulating the dissociation dynamics of an H₂O molecule on a metal surface, what algorithm is employed for generating the initial state of a tri-atomic non-linear molecule, such as H₂...
Nidhi Tiwari's user avatar