Connection between DFPT and cDFPT [1]
ω
˜
q
μ
ν
2
=
ω
q
μ
ν
2
δ
μ
ν
+
2
ω
q
μ
ω
q
ν
Π
q
μ
ν
Phonon self-energy
Π
q
μ
ν
=
2
N
∑
k
g
q
k
μ
*
f
(
ε
k
+
q
)
-
f
(
ε
k
)
ε
k
+
q
-
ε
k
g
˜
q
k
ν
Add phonon self-energy
μ
=
eV
k
T
=
eV
f
(
ε
)
=
Fermi–Dirac
Gauß
Marzari–Vanderbilt
Methfessel–Paxton
Lorentz
[1] Nomura and Arita,
PRB
92
, 245108 (2015)