Questions tagged [matter-modeling-specific-technology]

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3 votes
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How to maintain constant liquid density during AIMD with NPT ensembe?

I have constructed a solid-liquid interface model with water as the liquid phase. During the AIMD simulation, I used the NPT ensemble. However, I noticed that under the NPT ensemble, the entire model'...
Tieyuan Bian's user avatar
6 votes
1 answer

Simulated STM Image with Quantum-ESPRESSO's pp.x

Context: I am an undergraduate "self-taught" noob when it comes to QE. (I've just been using online resources and textbooks thus far.) There are no QE or DFT experts at my university (I have ...
D_C's user avatar
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8 votes
5 answers

Suggestions on personal computers for matter modeling

While there's a lot of good information available out there about choosing laptops, I still find it hard to pick a personal machine for my scientific computing needs. Though most matter modelling ...
user avatar
16 votes
2 answers

How should I organize and keep track of a huge number of calculations systematically?

Doing matter modeling generates vast amounts of data. We might most probably be working on different projects simultaneously. We definitely will have to revisit old data for revisions, post-processing,...
Thomas's user avatar
  • 8,802
8 votes
1 answer

Are there other custom chemistry programming languages besides SVL?

I must confess some ignorance... I just became aware of the Scientific Vector Language (SVL) which has been around since 1994 and was created solely for computational chemistry. It has a large ...
B. Kelly's user avatar
  • 4,306
26 votes
9 answers

Which Linux distribution is best for Matter Modeling?

In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...
ksousa's user avatar
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