ELPH SCATTERING APPROX

ELPH_SCATTERING_APPROX = [string]
Default: ELPH_SCATTERING_APPROX = SERTA MRTA_LAMBDA 

Description: Select which type of approximation is used to compute the electron scattering lifetimes due to electron-phonon coupling

Mind: Available as of VASP 6.5.0

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There are different approximations to compute the electronic lifetimes due to electron-phonon scattering. Each of these can lead to significantly different transport coefficients. It is possible to select more than one approximation in ELPH_SCATTERING_APPROX. In this case, additional electron-phonon accumulators are created for each scattering approximation.

Options to select

ELPH_SCATTERING_APPROX = CRTA - Constant Relaxation-Time Approximation

The relaxation time is assumed constant. It needs to be specified via TRANSPORT_RELAXATION_TIME. In this case, the computation of electron-phonon matrix elements is skipped entirely, which is a huge performance boost compared to the other relaxation-time approximations.

Warning: While the CRTA can be a reasonable approximation for metals, it will generally fail for insulators.

ELPH_SCATTERING_APPROX = SERTA - Self-Energy Relaxation-Time Approximation

Calculates the relaxation time from the imaginary part of the electron self-energy.

ELPH_SCATTERING_APPROX = ERTA_LAMDBA - Energy Relaxation-Time Approximation (mean-free path approximation)

[math]\displaystyle{ w_{n\mathbf{k},n'\mathbf{k}'} = \left(1 - \frac{\mathbf{v}_{n\mathbf{k}} \cdot \mathbf{v}_{n'\mathbf{k}'}}{\|\mathbf{v}_{n\mathbf{k}}\| \cdot \|\mathbf{v}_{n'\mathbf{k}'}\|}\right) \cdot \left| \frac{\varepsilon_{n'\mathbf{k}'} - \varepsilon_F}{\hbar\omega - \varepsilon_F} \right| }[/math]

ELPH_SCATTERING_APPROX = ERTA_TAU - Energy Relaxation-Time Approximation (lifetime approximation)

[math]\displaystyle{ w_{n\mathbf{k},n'\mathbf{k}'} = \left(1 - \frac{\mathbf{v}_{n\mathbf{k}} \cdot \mathbf{v}_{n'\mathbf{k}'}}{\|\mathbf{v}_{n\mathbf{k}}\|^2}\right) \cdot \left| \frac{\varepsilon_{n'\mathbf{k}'} - \varepsilon_F}{\hbar\omega - \varepsilon_F} \right| }[/math]

ELPH_SCATTERING_APPROX = MRTA_LAMDBA - Momentum Relaxation-Time Approximation (mean-free path approximation)

[math]\displaystyle{ w_{n\mathbf{k},n'\mathbf{k}'} = \left(1 - \frac{\mathbf{v}_{n\mathbf{k}} \cdot \mathbf{v}_{n'\mathbf{k}'}}{\|\mathbf{v}_{n\mathbf{k}}\| \cdot \|\mathbf{v}_{n'\mathbf{k}'}\|}\right) }[/math]

ELPH_SCATTERING_APPROX = MRTA_TAU - Momentum Relaxation-Time Approximation (lifetime approximation)

[math]\displaystyle{ w_{n\mathbf{k},n'\mathbf{k}'} = \left(1 - \frac{\mathbf{v}_{n\mathbf{k}} \cdot \mathbf{v}_{n'\mathbf{k}'}}{\|\mathbf{v}_{n\mathbf{k}}\|^2}\right) }[/math]

Related tags and articles

• Transport calculations
• Electron-phonon accumulators
• ELPH_RUN
• TRANSPORT_RELAXATION_TIME