Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.
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...
Asked on 08/19/2021
4 answerBand 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...
Asked on 08/19/2021
1 answerI 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...
Asked on 08/19/2021 by DGKang
10 answerSimilar 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...
Asked on 08/19/2021
5 answerFor 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...
Asked on 08/19/2021
14 answerI would like to know what are the different types of pseudopotentials, the pro and cons, and what properties can/cannot be calculated with them?...
Asked on 08/19/2021
2 answerI 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
3 answerStatistical 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
1 answerMedeA® is a software package developed by Materials Design Inc for atomistic simulation of materials. According to official website VASP can only be...
Asked on 08/19/2021
1 answerI 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...
Asked on 08/19/2021
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