Skip to main content
27 votes
Accepted

Is ARM64 the next big thing?

It depends on what chips datacenters are using. If large data centers switch over to ARM-based processors, scientific computing will follow. Since most of our software is open source (or not far from ...
taciteloquence's user avatar
17 votes

Is ARM64 the next big thing?

I'd expect that x86_64 will remain the architecture of choice for computing throughput for quite a while, and that there might even be a way to deliberately re-enable the Spectre/Meltdown ...
Simon Richter's user avatar
15 votes
Accepted

How are continued fractions related to quantum materials?

In the paper "A Continued-Fraction Representation of the Time-Correlation Functions", generalized susceptibilities and transport coefficients for materials are obtained using a continued-...
Nike Dattani - No Free Time's user avatar
14 votes

What is the minimum basis set one should use?

Different people will have slightly different opinions, so take my answer with a grain of salt. I'll try to give the minimum publishable basis sets, i.e. if you use worse basis sets than these, you'll ...
wzkchem5's user avatar
  • 9,670
14 votes

How do I simulate the interaction between two atoms?

EDIT Doing what you want is hard! You will need a full quantum mechanics based simulation. This is unlikely to be something you can build yourself at the current time. Based on your new additions to ...
Max's user avatar
  • 319
14 votes

How are continued fractions related to quantum materials?

You may take a look at the Method of Continued Fractions used in quantum scattering theory—this was only formed in 19831 so is rather recent. Related is the PhD thesis by Kónya (2000)2; §3.3 ...
TheSimpliFire's user avatar
13 votes

Is ARM64 the next big thing?

Any code that does not have core parts written in machine level code (assembly) is going to be portable to arm64 straight away; you just have to recompile the program. This is the whole point of ...
Susi Lehtola's user avatar
  • 19.7k
13 votes

How do I simulate the interaction between two atoms?

How to proceed depends on how accurate you want the outcome. Throughout my answer I will provide blue buttons which demonstrate that there's entire tags in our community to address certain aspects of ...
Nike Dattani - No Free Time's user avatar
12 votes

How may I calculate the bond length between two atoms?

The only proper way to do it ab initio is to calculate the energy (E) for various internuclear distances (R) and then to approximate the equilibrium bond length by choosing the distance which has the ...
Nike Dattani - No Free Time's user avatar
11 votes

How do I simulate the interaction between two atoms?

Generally speaking, most work in molecular dynamics tries to simulate how actual molecules behave (i.e. quantum mechanics) and it doesn't sound like you want to go down that rabbit hole. I completely ...
Gumbercules's user avatar
10 votes

Qualitatively, How do MEAM Potentials Work?

In short, it is a semi-empirical approach to atom/atom interaction for periodic systems. It is based on the embedded atom method (EAM) idea where "the energy of a given atom is taken as one half ...
Camps's user avatar
  • 23.4k
10 votes

How do I simulate the interaction between two atoms?

In order to simulate two atom interaction, you have different path to follow. One is to use Density Functional Theory (DFT) or ab initio, make a script where the distance of the atoms is decreasing, ...
Camps's user avatar
  • 23.4k
10 votes
Accepted

"Quantum protectorates" and the limits of grand unified theories

It's a very good question, and we may get several answers here from people with various different perspectives, but here is mine: In every case so far where we are certain that computations have been ...
Nike Dattani - No Free Time's user avatar
8 votes

Is ARM64 the next big thing?

The main difference between ARM64 and x86_64 architectures is their core design. The x86_64 uses NUMA when more cores are involved, whereas ARM64 has a more versatile design, and can have unified ...
Arnaud Bouchez's user avatar
8 votes
Accepted

Acceleration of 8110823001207866000 m/s^2 by using Coulomb's law: did I do it right?

The other answer correctly pointed out that using $F=ma$ and the mass of the hydrogen atom does not give the exact $a$, and even if one uses the correct relativistic formulas and the correct mass, one ...
wzkchem5's user avatar
  • 9,670
7 votes

How do I simulate the interaction between two atoms?

The simplest possible atomic simulation: a noble gas As explained by Nike Dattani, what method you use depends on what you want to simulate and why. He gives you a good roadmap for what method to ...
WaterMolecule's user avatar
7 votes

Acceleration of 8110823001207866000 m/s^2 by using Coulomb's law: did I do it right?

"It rises the question, if Columb's law can be useful at such small/atomic scales?" Coulomb's law still plays a role in the Hamiltonian of an atom, but your discussion of "force" ...
Nike Dattani - No Free Time's user avatar
7 votes

How may I calculate the bond length between two atoms?

Unfortunately the answer to this question is much the same as your last one. What you are trying to do is hard. Very hard. Creating this would be PhD if not postdoc work and doing it well could well ...
Max's user avatar
  • 319
7 votes
Accepted

Is there a dictionary for VASP tags to know what they stand for?

I think what you are looking for is the VASP wiki. So there are several ways you can approach. First of all, you can search about the tags in the VASP wiki and it will open the wiki page associated ...
Abdul Muhaymin -Free Palestine's user avatar
6 votes

How may I calculate the bond length between two atoms?

I don't know why you need atom-atom interactions in a sandbox game. My only guess is that you want to simulate or visualize the movement of molecules of some kind in real time. If your system is large ...
S R Maiti's user avatar
  • 7,001
5 votes

How may I calculate the bond length between two atoms?

Get your parameters from an existing force field (UFF? ReaxFF?) People in the molecular dynamics world use established force fields to describe forces between different types of atoms. These force ...
WaterMolecule's user avatar
5 votes

Learning how the DFT codes work

You should start off with running DFT calculations and then over time you can learn about theoretical and implementation details that interest you or are important for what you are doing. Based on ...
AGS's user avatar
  • 1,130
5 votes
Accepted

Qualitatively, How do MEAM Potentials Work?

To add on to the answer given by Camps above, I will explain a bit more about the Semi-Empirical nature of the potentials. The idea is based on density functional theory, and approximates the electron ...
Connor's user avatar
  • 929
5 votes

Is ARM64 the next big thing?

ARM64 may not have to be the next big thing to cause a positive change. Competition between two standards could result in extensions of either standard to improve them. We already see vendor ...
Tristan Maxson's user avatar
5 votes

How are continued fractions related to quantum materials?

The continued fraction expansion is the most common way to calculate real-frequency dynamical Green's functions using Lanczos exact diagonalization. The method was introduced in this setting in ...
Anyon's user avatar
  • 4,741
4 votes

Is ARM64 the next big thing?

When I read your question I remembered a gitlab pages that list all the softwares ported to the arm architecture and their development progress. You can find it here: https://gitlab.com/arm-hpc/...
NickZ's user avatar
  • 1,489
4 votes
Accepted

What is the difference between computation and simulation?

For the most part, "simulations" are a specific type of "computation". This agrees with the first lines from the Wikipedia articles for computation and simulation: "A ...
Nike Dattani - No Free Time's user avatar
4 votes

How may I calculate the bond length between two atoms?

The most trivial model to estimate bond lengths between two atoms is probably a simple sum of Van-der-Waals Radii. Just load a table with Van-der-Waals Radii and take the equilibrium distance for two ...
Hans Wurst's user avatar
4 votes
Accepted

Which data files need to be stored after publishing a DFT study?

Gregor Michalicek noted above in a comment, "I suggest you store everything that is needed to reproduce your results. If a file is just temporarily needed by the calculation and not needed in ...
Susi Lehtola's user avatar
  • 19.7k

Only top scored, non community-wiki answers of a minimum length are eligible