Questions tagged [density-functional-theory]
For questions about simulations using Density Functional Theory.
1,507 questions
0 votes
0 answers
3 views
DFT calculations using VASP
I've recently started working with quantum computing (VASP) and I'm completely new to it. I'd like to understand what I'm doing, the basics of DFT, quantum mechanics (and VASP itself). What resources ...
- 21
3 votes
0 answers
16 views
Help with Quantum espresso scripts for spin textures
I am PhD student and I am new to quantum espresso. I just finished the basic band structure calculations using this tool and I am learning things as quickly as possible using examples and sample ...
2 votes
0 answers
37 views
Should we be aligning DOS plots of different systems by the vacuum potential or by core energies?
I am trying to compare the DOS plots of a Co surface (system A) and a Co surface with a CoO island on top of it (system B). Is it valid to align these DOS plots by the using the difference in core ...
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1 vote
0 answers
61 views
Why is the top of valence band not aligned with 0 eV
I am calculating the band structure of LiNbO3 with Quantum Espresso. This is my input file in the SCF step. ...
- 1,083
9 votes
2 answers
193 views
How to compute the Green function with the non-orthogonal basis?
I want to implement the numerical code to do the calculation, based on equation (1). $$Tr\left[ v\left( G^{R}-G^{A}\right) s \left( G^{R}\times G^{R}-G^{A}\times G^{A}\right) \right]\tag{1}$$ where, $...
- 1,083
5 votes
1 answer
76 views
Kinetic rotational energy of a dis-rotational motion?
I'm interested in solving the eigenstates for a $\ce{H3C-NH3}$ molecule. I want to check into the dis-rotatory torsional vibration along the $\ce{C-N}$ axis, as in this scheme: I already know the ...
- 121
2 votes
1 answer
60 views
seeking NiPS3 Cif file
I am working on 2D NiPS₃ (nickel phosphorus trisulfide) for computational studies related to neuromorphic or electronic applications. I am specifically looking for a monolayer NiPS₃ structure (CIF ...
- 177
5 votes
0 answers
55 views
Considerations of van der Waals option: 'DFT-D' or 'DFT-D3'
I am currently trying to calculate phonons for a van der Waals (vdW) structure using Quantum ESPRESSO. For the van der Waals effect, which one should I use between 'dft-d' and 'dft-d3'? I understand ...
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