Questions tagged [plane-waves]

Questions about plane-wave basis sets.

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8
votes
0answers
54 views
+100

Simulation of charged species with plane-waves in Quantum Espresso

I am using Quantum Espresso to simulate a platinum surface with ligands, so far everything is working ok. I now need to introduce a solvated hydronium $H_3O^+(H_2O)_2$. Is there something I should be ...
9
votes
1answer
286 views

Energy cut-off test meaning in atomic-like basis functions' DFT

I have been using SIESTA code to perform some practicals in my college and I have run energy cut-off tests before calculating properties of semi-conductors or insulator. As far as I am concerned, ...
15
votes
1answer
152 views

Linearized Augmented Plane Wave Method vs. Pseudopotential Methods

While reviewing some DFT literature, I have come across a few papers utilizing the LAPW (Linearized Augmented Plane Wave) method, but I am interested in understanding why exactly one would use these ...
9
votes
0answers
70 views

How to solve general wave equation and dispersion relation using Fourier series?

In this paper (open access), the authors used Fourier series with most general wave equation to find the dispersion relation. I am presenting some main equations as snippets to depict their solution. ...
14
votes
1answer
97 views

Is basis set superposition error reduced when using the GAPW method?

CP2K implements the Gaussian and Augmented Planewaves (GAPW) approach for all-electron calculations. My understanding is that the GAPW method involves using atom-centered Gaussian type orbitals to ...
9
votes
2answers
87 views

Suggested cutoff for high level VASP calculations

I am new at VASP, and apparently, cutoff convergence is not something like kpoint convergence. Is using ENCUT=1.5xENMAX can be justified? For RPA, GW and MP2 ...
10
votes
2answers
387 views

Are meta-GGA functionals SCAN (and its variants) ok to use in planewave DFT with the PBE pseudopotentials?

The meta-GGA SCAN functional has been there for a while. Despite the lack of SCAN (ultrasoft/PAW) pseudopotentials, various works used it in plane-wave pseudopotential calculations with ...
13
votes
2answers
341 views

When are atomic-orbital-basis (rather than plane-wave) methods appropriate in periodic DFT?

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what ...
20
votes
3answers
358 views

How to do periodic DFT calculations using Quantum ESPRESSO?

I have only done quantum mechanical computations using non-periodic wavefunctions. I'd like to try to periodic-wavefunction density functional theory. Quantum ESPRESSO seems like a good package ...