TY - JOUR

T1 - Efficient method to calculate the electron–phonon coupling constant and superconducting transition temperature

AU - Koretsune, Takashi

AU - Arita, Ryotaro

N1 - Funding Information:
This work is financially supported by JST , PRESTO (JPMJPR15N5) and JSPS KAKENHI Grant Numbers JP15H03696 , JP16H00924 , JP16H06345 .
Publisher Copyright:
© 2017 Elsevier B.V.

PY - 2017/11

Y1 - 2017/11

N2 - We show an efficient way to compute the electron–phonon coupling constant, λ, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the size of the k-point mesh, and is seamlessly connected to the formulation used in large molecular systems such as alkali fullerides where momentum dependence can be neglected. Since the phonon and electron–phonon calculations are time consuming particularly in complicated systems, the present approach will strongly reduce the computational cost, which facilitates high-throughput superconducting material design.

AB - We show an efficient way to compute the electron–phonon coupling constant, λ, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the size of the k-point mesh, and is seamlessly connected to the formulation used in large molecular systems such as alkali fullerides where momentum dependence can be neglected. Since the phonon and electron–phonon calculations are time consuming particularly in complicated systems, the present approach will strongly reduce the computational cost, which facilitates high-throughput superconducting material design.

KW - Electron–phonon coupling

KW - First-principles calculation

KW - Superconductivity

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U2 - 10.1016/j.cpc.2017.07.011

DO - 10.1016/j.cpc.2017.07.011

M3 - Article

AN - SCOPUS:85028045760

VL - 220

SP - 239

EP - 242

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

ER -