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3 votes
Accepted

Simple open-source Quantum chemistry or DFT code in C/C++

Quantum Chemistry codes can get very complicated very fast. Even if you limit yourself to DFT, there are many functionals to support. There's going to be a trade off here for you. You can get a simple,...
FifthArrow's user avatar
2 votes

CPU for ab-initio DFT calculations

Not aware of any CPU benchmarks for DFT. This might be due to different programs being built to take advantage of different architectures etc. If you are truly looking for pure computational power and ...
Bdrs's user avatar
  • 151
2 votes

How does density-functional-theory scale with cell size, not with number of electrons

In planewave calculations, we use a regularly spaced grid that fills the entire unit cell to perform calculations. The number of planewaves is proportional to the number of grid points used (as well ...
FifthArrow's user avatar
2 votes

Gaussian geometry optimisation: molecule is getting dissociated into sub group?

I don't fully understand where the problem is. Where the bonds are supposed to be, S-Se bonds? Like this, those distances don't seem much longer than Cd-S. In any case, you should not be troubled by ...
Anon's user avatar
  • 121
1 vote

CPU for ab-initio DFT calculations

I don't know how complex your calculations going to be. If you are planning to use any of the highly parallelized scripts like VASP, I would prefer Xeon processors. Most of the Intel based High ...
tachyontraveler's user avatar
1 vote

Why is potential energy of dimer in DFT scan at large distance not zero?

I think that the problem encountered in this question is not specificly for DFT. But more in general for QM methods. You say that $E(r\rightarrow \infty) \neq0$. Now let us consider the molecular ...
Erik Kjellgren's user avatar
1 vote

Why is potential energy of dimer in DFT scan at large distance not zero?

I assume you are asking about the total energy which is printed as the final result of your DFT calculation. This energy represents the kinetic energy of all your particles (atoms and electrons) and ...
Feodoran's user avatar
  • 216
1 vote
Accepted

Code/package for Quasiharmonic approximation

To answer your question, the most popular right now is phonopy. If you are having a technical problem you can post it on GitHub, usage issues are better suited for the mailing list. My opinion is that,...
Brandon Bocklund's user avatar

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