Top new questions this week:
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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 ...
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Is there a way to show the orientation axis in Pymol?
It's something like this in VMD. I much prefer Pymol rendering.
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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Greatest hits from previous weeks:
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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'...
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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) ...
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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 ...
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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 ...
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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 ...
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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 ...
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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....
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Can you answer these questions?
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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. ...
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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 ...
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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 ...
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