elphem v0.3.3

Fix

elph/electron_phonon.py

Wrong wave-vectors in the calculation of coupling constants were fixed:
$$\mathbf{q} + \mathbf{G}_1 - \mathbf{G}_2 \to \mathbf{q} + \mathbf{G}_2 - \mathbf{G}_1.$$

elphem v0.3.2

New Features

Three types of coupling constants are available:

• Bloch coupling constants [1]
• Nordheim coupling constants [2]
• Bardeen coupling constants [3]

[1] F. Bloch, Z. Phys. 52, 555–600 (1929).
[2] L. Nordheim, Ann. Phys. (Berlin) 401, 607–640 (1931).
[3] J. Bardeen, Phys. Rev. 52, 688–697 (1937).

elphem v0.3.1

Due to the failure of the v0.3.0 release to PyPI

Features

Currently, Elphem allows calculations of

• direct and reciprocal lattice vectors from lattice constants with optimization.
• electronic structures with empty lattice approximation.
• phonon dispersion relations with Debye model.
• first-order electron-phonon couplings.
• one-electron self-energies.
• spectral functions with(out) normalization.

Crystal Structures

3D

• Simple cubic
• Face-centered cubic
• Body-centered cubic
• Hexagonal

2D

• Square
• Hexagonal

1D

• Line

elphem v0.3.0

Features

Currently, Elphem allows calculations of

• direct and reciprocal lattice vectors from lattice constants with optimization.
• electronic structures with empty lattice approximation.
• phonon dispersion relations with Debye model.
• first-order electron-phonon couplings.
• one-electron self-energies.
• spectral functions with(out) normalization.

Crystal Structures

3D

• Simple cubic
• Face-centered cubic
• Body-centered cubic
• Hexagonal

2D

• Square
• Hexagonal

1D

• Line

Elphem v0.2.0

Electron-Phonon Interactions with Empty Lattice

Features

Currently, Elphem allows calculations of

• (reciprocal) lattice vectors from lattice constants.
• electronic structures with empty lattice approximation.
• phonon dispersion relations with Debye model.
• first-order electron-phonon couplings.
• one-electron self-energies.
• spectral functions.

Release Test

Release Test