Top new questions this week:
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Effective Hamiltonians modeling many-layered materials are often tuned using some sort of bias voltage. For instance, in a $4\times 4$ Hamiltonian matrix to describe biased bilayer graphene using some ...
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I just read this synopsis in Physics where scientists used first-principles nuclear physics calculations to predict the stability of 700 isotopes up to iron.
I didn't know that this was possible, ...
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How to generate or create the correct KPOINTS ( K-PATH) file for a 4x4x1 supercell bandstructure calculation ? Is there a software compatible with vasp can do that ?...
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I have just implemented VASP code with Gamma K-point, POSCAR of 128-atom supercell and INCAR like this:
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What are the software tools (if possible open source) or methods we can use for constructing a nanocluster, most preferably with high symmetry such as icosahedron, octahedron, cuboctahedron etc. ?
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The first Hohenberg-Kohn (HK) theorem: The external potential $v(\vec{r})$ is determined, within a trivial additive constant, by the ground-state electron density $\rho(\vec{r})$.
From basic quantum ...
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I wanted to observe the Projected Density of States of InP system passivated with Hydride ions. For that, the following input file was created.
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Greatest hits from previous weeks:
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This question is coming from this paper, which investigated the spontaneous spin and valley polarizations of monolayer LaBr2.
The geometric information of monolayer LaBr2 is displayed as following (Br:...
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Can magnetism and topological insulating behavior coexist in a material? If yes, can someone refer to a recent work?
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I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
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For a matter modelling person, the most valuable resource is computing power. For many of us, computing power at hand limits the scale of problems we can solve. There are many national supercomputing ...
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The requirement I have is to calculate the bulk modulus from the Energy values at certain Volumes obtained via DFT calculations. Can you provide the instructions to use the ev.x tool in the Quantum ...
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A newcomer to density functional theory calculations is exposed to jargon which sounds rather non-technical at first. For instance, 'charge density' is something that is actually a term in the ...
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Considering how GPUs in matter modeling was first recognized in gaming devices like PlayStation, it is also interesting to consider whether ARM64 chips, which are the type of chips in modern smart ...
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Can you answer these questions?
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I want to calculate the Chern number of a surface of 3D time reversal insulator. I know the 3D topological insulator was characterised by the Z2 index. And the Chern number was used characterised the ...
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This post is inspired by this post: What correlation effects are included in DFT?
The Kohn-Sham density functional theory (KS-DFT) are considered to be exact and can include all correlation effects in ...
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Calculate the time required to increase the temperature from 120 kg of an aluminum ingot from 20 ⁰C to 50 ⁰C above its melting temperature using a 20 kW oven that has an efficiency of 75%.
Data:
p = ...
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