Questions tagged [plane-waves]
Questions about plane-wave basis sets.
11
questions
4
votes
0
answers
27
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Compute solvation energies with (ESM) RISM-SCF
I want to use the 3D-RISM-SCF and ESM-RISM implementation in Quantum Espresso to compute solvated adsorption energies and absolute solvation energies.
Before starting I read the main paper by S. ...
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1
vote
0
answers
56
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Force convergence in Wannier orbitals based DFT code
I am working on Pt(111) / nanoparticles with various ligands, I am mainly using two softwares:
A well known general purpose plane-wave code (Quantum Espresso).
A less known software that is also ...
- 771
9
votes
1
answer
147
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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 $\ce{H_3O^+(H_2O)_2}$.
Is there something I ...
- 771
10
votes
1
answer
348
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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, ...
- 793
15
votes
1
answer
199
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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 ...
- 9,801
11
votes
0
answers
101
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How to solve general wave equation and dispersion relation using Fourier series? [closed]
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. ...
- 741
14
votes
1
answer
131
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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 ...
- 503
9
votes
2
answers
131
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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 ...
- 1,859
10
votes
2
answers
556
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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 ...
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13
votes
2
answers
410
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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 ...
- 9,801
20
votes
3
answers
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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 ...
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