Top new questions this week:
|
|
In the LS coupling scheme, L, S and J are good quantum numbers; whereas in jj-coupling scheme, j1, j2 and J are good quantum numbers. I have learnt how to get the term symbols for LS coupling, and for ...
|
|
I am currently looking for an efficient way to detect common functional groups - that is, characterize whether a molecule is an alcohol, an aromatic compound, etc. - in a larger database consisting of ...
|
|
Let's say I want to calculate the energy spectrum of Heisenberg model:
$ H = J \sum \limits_{\langle i,j \rangle} \vec S_i \cdot \vec S_j -g ~\mu_B \sum \limits_{i} \vec S_i \cdot \vec B$
but value of ...
|
|
What is the meaning of spin-splitting energy as described here?
|
|
I want to use the formation energy formula used by the article in the picture below. The authors have used the term S or Sn-rich environment. What is the meaning of ...
|
|
I want to make a python script that will load an xyz file. From the xyz parameters, I need to find the distance between atoms, angle and dihedral between atoms.
The file xyz have this structure:
...
|
|
I am trying to store hydrogen in a hydrocarbon.
The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene.
I want to calculate the ...
|
Greatest hits from previous weeks:
|
|
Very recently, China claims achieving 'Quantum Supremacy' with the world's fastest Quantum Computer. Their computer was designed as a circuit of lasers, beam splitters and mirrors (see figure bellow) ...
|
|
Among free software packages, which one has robust CASSCF functionality? The FCI solver can be implemented in either way, e.g., direct solver, DMRG, etc.
|
|
Are there any important considerations to make for density of state calculations for supercells? With band structures typically band unfolding schemes make things easier to understand but is there ...
|
|
Almost anyone that has taken a Solid State Physics course will know, that any 3D crystal must be in one of the 14 Bravais lattices due to symmetry operations and space filling.
In 2015, a paper was ...
|
|
I have a little problem concerning hexagonal volume fitting using VASP.
I have followed these steps:
Relax the structure from a given volume using ISIF =4
Copy ...
|
|
I might decide to pursue material science.
Aptitude and background
I am from the UK, and for A-levels, I am studying Maths, Further Maths, Physics and Chemistry, and I am predicted decent grades in ...
|
|
I was reading this paper on the QM9 synthetic molecular database and their computed properties. It is stated that
All properties were calculated at the B3LYP/6-31G(2df,p) level of
quantum chemistry.
...
|
Can you answer these questions?
|
|
I am trying to plot SPIN DENSITY isosurfaces using VESTA. I have used vaspkit option 312 to create ...
|
|
There isn't that many tutorials on Atomic Simulation Environment on the net and among those I saw, the atoms object is always built explicitly within Python.
What if I have a data file containing the ...
|
|
What are the signs (if any) in DOS plots that tell us whether we have a big or small crystal-field splitting energy, or spin-splitting energy?
I am asking in the context of this paper which discusses ...
|
