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# Matter Modeling : Recent Questions and Answers (Page 6)

## What are the types of bond orders?

I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software...

## 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...

## 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...

## What are the types of DFT?

Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I...

## 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...

## What are the types of pseudopotentials?

I would like to know what are the different types of pseudopotentials, the pro and cons, and what properties can/cannot be calculated with them?...

## What are the types of ab initio Molecular Dynamics?

I am new to the world of Molecular Dynamics, and am curious to know exactly what is considered to be an ab initio Molecular Dynamics (AIMD) method, and how do...

Asked on 08/19/2021 by Etienne Palos

## Are there any MD packages that do proper free energy sampling in the NPT ensemble?

Statistical Mechanics is the basis of molecular level calculations of properties and averages. Nowadays free energy calculations are fairly "turn-the-crank", which is not necessarily a good thing. It is easy...

Asked on 08/19/2021 by B. Kelly

## VASP vs MedeA-VASP

MedeA® is a software package developed by Materials Design Inc for atomistic simulation of materials. According to official website VASP can only be...

## Derivation of Slater-Koster equations

I am trying to derive the Slater-Koster equations (Table. 1 of Ref. 1) for the two-centre approximation of hopping integrals between atomic orbitals. I understand that Slater-Koster approximates the two...