Questions tagged [dfpt]
Questions related to Density Functional Perturbation Theory.
7
questions
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votes
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Phonon Frequencies and Free Energy with respect to polymorphs
I have a material that can crystallize in either a cubic or tetragonal polymorph depending on the synthesis. I used DFPT in VASP and calculated the phonon band structures. I see that the cubic has all ...
10
votes
1answer
102 views
Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?
Computational 2D Materials Database (C2DB), 2D structures and layered materials, and 2D Materials Encyclopedia are three major databases for two-dimensional materials based on DFT calculation.
However,...
8
votes
1answer
315 views
Why do we need to build a supercell to use the DFPT in Phonopy interfaced with VASP?
The following passage about the merits of density-functional perturbation theory (DFPT) is extracted from this seminal paper: Phonons and related crystal properties from density-functional ...
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votes
0answers
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Equations related to the first order derivative of the wave function
I have two brakets (the angular momentum matrix elements) that are
$$ \langle \partial_\mathbf{k} \psi_{n \mathbf{k}} | \times \mathbf{p} | \psi_{m \mathbf{k}} \rangle \tag{1} $$
$$ \langle \psi_{n \...
12
votes
0answers
159 views
First order variation of the wave function of conduction states
The first order variation of the wave function $\Delta \psi_n$ is obtained by standard perturbation theory (Eq. 25 of ref 1):
\begin{equation}
(H_{SCF}-\epsilon_n)|\Delta \psi_n \rangle = -(\Delta V_{...
20
votes
1answer
127 views
What is the importance of electron interaction on dielectric response of crystals?
After obtaining the Kohn-Sham orbitals from a plane-wave-based self-consistent-field calculation, the dipole matrix elements could be calculated in order to determine electro-optical properties such ...
17
votes
1answer
435 views
Are there differences in accuracy and reliability between the frozen phonon method and Density Functional Perturbation Theory?
When proposing or predicting new materials, whether in the bulk or in two dimensions, it is important to discuss the stability of the system. This is usually done through thermodynamics and(or) ...
