Questions tagged [terminology]

Questions seeking clarification on the various terminology related to materials modeling.

Filter by
Sorted by
Tagged with
14
votes
2answers
2k views

High-Performance Computing: What does “Mio CPUh” mean?

Sorry if this question is too simple for the community but I really could not find an explanation. A detailed answer would be appreciated.
18
votes
4answers
1k views

How to explain Miller indices to someone outside nanomaterials?

I often find that when talking to experimentalists outside of the field of nanomaterials, it is nearly impossible to explain Miller indices concisely. As this often comes up during talks from other ...
13
votes
1answer
107 views

What does it mean to assign group operations to distinct sets for space groups?

I am trying to understand space groups in crystallography. In International tables for crystallography, for a nonsymmorphic space group, they list some symmetry operations. 8 of them are listed under ...
17
votes
2answers
284 views

What is a chemputer?

I first saw the term "chemputer" when reading about the work of Neil Ostlund (who you may know as one of the authors of the famous book "Modern Quantum Chemistry"). Based on the ...
14
votes
1answer
591 views

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 ...
12
votes
1answer
81 views

What does capital sigma followed by an integer (Σn) mean in the context of grain boundaries?

I've just run across a nomenclature for coincidence lattices at grain boundaries which uses a capital greek letter sigma followed by an integer. For example Grain Boundary Engineering & ...
11
votes
1answer
176 views

How would you report the lattice parameters of an alloy, modelled using a supercell

There is a whole lot of literature behind ab initio modelling of alloys with statistical site occupancies. These include VCA, SQS, CPA, supercell approach, etc. This question does not aim to compare ...
9
votes
1answer
81 views

What are the types of DMRG?

The following questions have worked out very well 😊 : What are the types of Quantum Monte Carlo? What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular ...
9
votes
1answer
100 views

What are the types of Quantum Molecular Dynamics (QMD)?

In similar spirit to recent questions on Quantum Monte Carlo, ab-initio Molecular Dynamics, types of SCF, and others, I would like to ask: What are the types of Quantum Molecular Dynamics (QMD)? As I ...
18
votes
3answers
483 views

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 they work? The seminal work by Roberto ...
24
votes
5answers
1k views

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 would like to ask: What are the different ...
10
votes
1answer
118 views

What is the meaning of fat bands?

I came across the band structure colored as bellow1: As you can see, each band was colored depending of the atom contribution to each band. Googling, I found it was done using the concept of fat ...
5
votes
1answer
159 views

How is the material $\ce{\alpha-NaMnO2}$ pronounced? [closed]

I am a theoretical physicist, so I am not very familiar with chemical names. The material I am interested in is $\ce{\alpha-NaMnO2}$. Would that be pronounced alpha sodium manganese dioxide? Is it ...
11
votes
5answers
368 views

What are the common acronyms in Materials Modelling?

Many abbreviations are used in Materials Modelling. For example, we have DFT (density functional theory/discrete Fourier transform), TST (transition state theory) and MD (molecular dynamics). Which ...