Community Digest

Top new questions this week:

How to determine which levels correspond to each other in LS coupling and jj-coupling?

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 ...

quantum-mechanics spectroscopy spin-orbit-coupling from-chem-se atomic-physics  
asked by Shoubhik R Maiti 13 votes
answered by Nike Dattani 13 votes

Functional group detection from geometry

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 ...

software molecular-modeling geometry  
asked by Ezze 9 votes
answered by Shoubhik R Maiti 8 votes

Proper handling of change of units in numerical calculations

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 ...

model-hamiltonians  
asked by Chumbak 9 votes
answered by Anyon 9 votes

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?

density-of-states transition-metals spin crystal-field  
asked by Chi Kou 8 votes
answered by Tyberius 3 votes

What is the meaning of element-rich environment in calculating formation energy?

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 ...

density-functional-theory  
asked by Chi Kou 7 votes
answered by Tyberius 5 votes

How to make a python code that can read a .xyz file and find distance between atoms?

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: ...

crystal-structure python geometry programming software-online-tools  
asked by Jose Pinto 6 votes
answered by Nike Dattani 8 votes

How to calculate the volumetric energy density of a molecule?

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 ...

molecular-dynamics molecular-modeling physical-properties-of-materials experimental  
asked by astha 6 votes

Greatest hits from previous weeks:

How does the recent Chinese quantum supremacy claim compare with Google's?

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) ...

high-performance-computing quantum-computing  
asked by Camps 24 votes
answered by Nike Dattani 29 votes

Is there a free package with robust CASSCF functionality?

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.

software one-topic-per-answer software-recommendations casscf open-molcas  
asked by Yingzhou Li 26 votes
answered by Nike Dattani 35 votes

Density of States of Supercells

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 ...

band-structure density-of-states castep  
asked by Tristan Maxson 11 votes

Is the number of possible Bravais lattices a mathematical fact?

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 ...

crystal-structure crystallography symmetry  
asked by Camps 18 votes
answered by Anyon 21 votes

Hexagonal lattice volume EOS fit

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 ...

density-functional-theory software vasp  
asked by Chi Kou 19 votes
answered by Chi Kou 1 vote

Is it better for me to study chemistry or physics?

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 ...

quantum-chemistry solid-state-physics career-advice  
asked by Cay 17 votes
answered by Alf Pascu 19 votes

What does "level of theory" mean?

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. ...

quantum-chemistry  
asked by Blade 11 votes
answered by Nike Dattani 10 votes

Can you answer these questions?

When import volumetric data ( spin density of CHGCAR) to VESTA which option should we pick here?

I am trying to plot SPIN DENSITY isosurfaces using VESTA. I have used vaspkit option 312 to create ...

density-functional-theory vasp vesta  
asked by Chi Kou 2 votes
answered by Tristan Maxson 0 votes

Read a data file into the atoms object in ASE

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 ...

atomic-simulation-environment software-usage  
asked by jboy 4 votes
answered by Fabian 0 votes

Can crystal field splitting energy or spin-splitting energy be detected in a density-of-states plot? How?

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 ...

density-of-states transition-metals spin crystal-field  
asked by Chi Kou 6 votes
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