# Matter Modeling Stack Exchange Community Digest

## Top new questions this week:

### How to get started into all this?

I am a high schooler and a part-time programmer. I want to become a material scientist. But the thing is that I can't find good resources for getting started in material science except just getting ...

quantum-chemistry python
 asked by Mechtron 28 Score of 6

### How to show orientation axis in Pymol

Is there a way to show the orientation axis in Pymol? It's something like this in VMD. I much prefer Pymol rendering.

proteins vmd structural-biology pdb pymol
 asked by scamander Score of 6
 answered by HickoryWind Score of 5

### How to transform the two-dimensional Berry curvature integral into a loop integral along Fermi circle?

The Hall conductivity is given by $$\sigma_{xy}^{2D}=\frac{e^2}{\hbar} \int \frac{d\vec{k}}{(2\pi)^d} f(\epsilon(\vec{k}))\Omega_{k_xk_y} \tag{1}$$ in which $f$ is the Fermi distribution function and ...

berry-phase integrals
 asked by Jack Score of 5
 answered by Anyon Score of 1

### Modelling Pd(111) and Pd(100) Surface Oxides Through VESTA

I want to build unit cells for Pd surface oxide models, but I am not sure how to begin as I am new to using VESTA. On Pd(100), the most stable surface oxide structure is √5x√5 R27o. On Pd(111), the ...

molecular-modeling vesta
 asked by Manasi Vyas Score of 5
 answered by Peter Schindler Score of 0

### How to construct thin film structure of desired thickness in quantum espresso?

I want to study the properties of thin films using DFT calculation. I have done the bulk crystal calculations in Quantum ESPRESSO but have no idea how can I construct the thin film of desired ...

density-functional-theory quantum-espresso 2d-lattice supercell monolayer
 asked by UJM Score of 5

### Determining bond angle from infrared spectra?

Looking at some historical data about water, I noticed that people were determining bond angles from infrared spectra. How is this done? Aside from having a bunch of absorption frequencies indicating ...

molecular-dynamics spectroscopy
 asked by Mauricio Score of 5
 answered by Nike Dattani Score of 3

### Is it possible to obtain the current-voltage characteristic for a crystal using the Hartree–Fock (or DFT) calculation?

In continuation of the question of obtaining an electrical conductivity tensor (ECT) from the “first characteristics”, will my following suggestion be correct? Since a crystal with an applied-to-it ...

density-functional-theory ab-initio-calculations hartree-fock electronic-transport electric-field
 asked by SFriendly Score of 4

## Greatest hits from previous weeks:

### What is matter modeling?

Perhaps a stupid question, but.. what is matter modeling? I've never heard of it, and a google search just returns news articles about this site that seem to assume you already know what it is. I can'...

terminology history
 asked by BlueRaja - Danny Pflughoeft Score of 24
 answered by Nike Dattani Score of 20

### 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 Score of 26
 answered by Nike Dattani Score of 30

### What is band inversion and how to recognize it in band structure?

Band inversion is a key ingredient of a topologically nontrivial material$^1$. What is band inversion? How to recognize it in a band structure? What conclusions can I infer if I observe band inversion ...

band-structure materials-design topological-insulators berry-phase
 asked by Thomas Score of 30
 answered by ProfM Score of 23

### Could we predict all possible forms of carbon Allotropes?

Suppose that I wanna make a program to predict possible forms of carbon's Allotropy. My idea is to use a structure search program to generate a lot of structures and calculate the Gibbs free energy to ...

crystallography materials-design
 asked by Jack Score of 8
 answered by Camps Score of 8

### 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 education
 asked by Cay Score of 16
 answered by Alf Pascu Score of 19

### I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?

I would like to know how to choose the best GPU on the basis of its FP32 or FP64 efficiency, depending on different types of simulations. In brief I would like to know what types of simulations work ...

 asked by NickZ Score of 17
 answered by Nike Dattani Score of 16

### How to make the input generator plugin work in Avogadro 2 on GNU/Linux?

It seems Avogadro was phased out in Ubuntu 20.04 (Focal Fossa) and derivatives like Mint 20 (Ulyana). Now the version available in the repositories is Avogadro 2. If you had Avogadro installed in 18....

 asked by ksousa Score of 11
 answered by Geoff Hutchison Score of 9

## Can you answer these questions?

### total force calculated with cp2k not zero

I performed DFT calculations for a box of 64 water molecules under Periodic Boundary Condition using CP2K. I found that the forces on each atom do not sum up to zero, as shown in the attached figure. ...

density-functional-theory cp2k
 asked by andy90 Score of 1

### Setting MAGMOM in VASP for possible Magnetic configurations

I have been working with a material in which Cu has an unpaired electron due to which the material can exist in various magnetic configurations. I wish to see how various properties change as I switch ...

vasp magnetism
 asked by Parmeet Singh EP 066 Score of 2

### Continuous Coordination Number Definition

I am interesting in quantifying the coordination number of some atoms in metals and am curious what approaches to defining a coordination number are possible for an atom. In particular, I am curious ...

crystallography atomic-simulation-environment metals coordination
 asked by Tristan Maxson Score of 2
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