Community Digest

Top new questions this week:

What are the physical consequences of adding a constant to the diagonal of the effective Hamiltonian of monolayer materials?

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 ...

density-functional-theory condensed-matter basis-sets model-hamiltonians physical-properties-of-materials  
asked by TribalChief 12 votes
answered by taciteloquence 1 vote

Are nuclear ab-initio methods related to materials ab-initio methods?

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, ...

computational-chemistry ab-initio-calculations high-performance-computing computational-frameworks  
asked by taciteloquence 11 votes
answered by Nike Dattani 9 votes

How to create a KPOINTS file (k-path) for 4x4x1 supercell bandstructure calculation?

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 ?...

density-functional-theory vasp band-structure  
asked by Chi Kou 10 votes
answered by Jack 7 votes

Why does the VASP electronic step not stop after getting converged?

I have just implemented VASP code with Gamma K-point, POSCAR of 128-atom supercell and INCAR like this: ...

vasp numerical-convergence  
asked by Binh Thien 10 votes
answered by Tristan Maxson 6 votes

How to build a nanocluster?

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. ?

software one-topic-per-answer software-recommendations symmetry nanostructures  
asked by Niraja moharana 9 votes
answered by Jack 8 votes

What's the relationship between the first HK theorem and the second HK theorem?

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 ...

density-functional-theory kohn-sham  
asked by Jack 9 votes
answered by wcw 9 votes

How can I know if 3D aperiodic systems are not interacting with each other using Quantum ESPRESSO?

I wanted to observe the Projected Density of States of InP system passivated with Hydride ions. For that, the following input file was created. ...

density-functional-theory quantum-espresso quantum-dots  
asked by Anoop A Nair 9 votes
answered by Tristan Maxson 9 votes

Greatest hits from previous weeks:

How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?

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:...

solid-state-physics crystal-field perturbation-theory  
asked by Jack 9 votes
answered by Anyon 9 votes

Magnetism and Topology

Can magnetism and topological insulating behavior coexist in a material? If yes, can someone refer to a recent work?

magnetism topological-insulators  
asked by Shahid Sattar 15 votes
answered by Etienne Palos 11 votes

What are the types of charge analysis?

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 ...

one-topic-per-answer conceptual-dft population-analysis atoms-in-molecules partial-charge  
asked by Dong gi Kang 32 votes
answered by MSwart 19 votes

Supercomputers around the world

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 ...

high-performance-computing one-topic-per-answer  
asked by Thomas 40 votes
answered by Nike Dattani 22 votes

How to use the ev.x tool in Quantum ESPRESSO?

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 ...

density-functional-theory quantum-espresso bulk-modulus elasticity curve-fitting  
asked by Anoop A Nair 6 votes
answered by Anoop A Nair 7 votes

What are "first principles" calculations?

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 ...

density-functional-theory terminology  
asked by Shubham Agarwal 14 votes
answered by SaiSmaran S B PES1201701189PES 14 votes

Is ARM64 the next big thing?

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 ...

high-performance-computing software-recommendations soft-question  
asked by Cody Aldaz 21 votes
answered by taciteloquence 22 votes

Can you answer these questions?

Calculating the Chern number on a 2D surface of a 3D insulator

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 ...

band-structure topological-insulators tight-binding  
asked by JensenPang 5 votes

What correlation effect are included in KS-DFT with LDA and GGA?

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 ...

density-functional-theory electron-correlation exchange-correlation  
asked by Jack 1 vote

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

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 = ...

asked by sputnik 4 votes
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