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11 votes

Does the size of atoms influence the speed of DFT calculations when comparing systems with almost the same number of atoms

For local basis set software, the size of the atoms should not affect anything, only the number of electrons; however, I note that your example software tags (VASP and QE) are plane-wave based. In ...
Phil Hasnip's user avatar
  • 7,897
4 votes

Explain ab initio molecular dynamics like I'm five

As you suspected, molecular dynamics (MD) is simply propagating Newton's II equation of motion ${\bf F}_i = m_i {\bf a}_i$ for the nuclei with masses $m_i$ at positions ${\bf r}_i$, velocities ${\bf v}...
Susi Lehtola's user avatar
  • 19.7k
2 votes

How to reproduce 2D small-angle X-ray scattering (SAXS) interferogram of water via ab-initio MD methods?

In short, there is nothing wrong with the spike that you have obtained. The low-wavevector spike is a general feature of small-angle diffraction. For example, see Figure 1 of this paper where the ...
Andrey Poletayev's user avatar

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