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11 votes

What major advances in theoretical and computational chemistry have been made in recent decades?

The GW miracle Intro: What sets GW developments apart from others? This is a great question! The top answer to "What are some recent developments in density functional theory?" mentioned ...
Nike Dattani - No Free Time's user avatar
11 votes
Accepted

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
  • 8,022
5 votes
Accepted

Calculating structural stability of a doped plane

You should always relax your structure fully when calculating stability, which includes lattice parameters; however, for a 2D plane you only want to relax the in-plane lattice parameters. If you relax ...
Phil Hasnip's user avatar
  • 8,022
5 votes
Accepted

File extension difference of 'charge-density' file created by remote servers and personal computers

Whether the produced data files are in .hdf5 format or .dat format depends on how Quantum ESPRESSO (QE) is compiled in your machine. From the description you gave, it seems that the QE in your ...
Abdul Muhaymin -Free Palestine's user avatar
3 votes

What major advances in theoretical and computational chemistry have been made in recent decades?

The Rise of Teraflop scale Supercomputing (One Trillion operations per second) in 1997 with advent of Intel' ASCI Red spearheaded high speed developments of engineered physics models. As companies ...
LazyReader's user avatar
3 votes

What major advances in theoretical and computational chemistry have been made in recent decades?

One big step forward is training machine learning algorithms on the output of DFT calculations, given appropriately rich feature vectors that are insensitive to atom ordering (i.e. that work even ...
Luke Hutchison's user avatar
2 votes

Why is the SCF calculation performed after VC-RELAX more energetically stable than the VC-RELAX calculation in QE

Most likely this is because your basis set is different before/after a variable-cell relaxation. The size of your basis set (i.e. number of planewaves) depends on the size of the unitcell: at fixed <...
Tyler Sterling's user avatar
2 votes

How to interpret defect formation energy diagram?

Why defect formation energy is plotted against $E_F:$ Let's go step-by-step. First, let us look at the Defect Formation Energy (DFE) formula: $$ E_f^D(q,E_F) = E^D(q)-E^{\mathrm{host}}-\sum n_i\mu_i + ...
Abdul Muhaymin -Free Palestine's user avatar

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