Electron-phonon physics from first principles using the EPW code

被引：106

作者：

Lee, Hyungjun ^{[1
,2
]}

Ponce, Samuel ^{[3
]}

Bushick, Kyle ^{[4
]}

Hajinazar, Samad ^{[5
,11
]}

Lafuente-Bartolome, Jon ^{[1
,2
]}

Leveillee, Joshua ^{[1
,2
]}

Lian, Chao ^{[1
,2
]}

Lihm, Jae-Mo ^{[6
]}

Macheda, Francesco ^{[7
,8
]}

Mori, Hitoshi ^{[5
]}

Paudyal, Hari ^{[5
]}

Sio, Weng Hong ^{[1
,9
]}

Tiwari, Sabyasachi ^{[1
,2
]}

Zacharias, Marios ^{[10
]}

Zhang, Xiao ^{[4
]}

Bonini, Nicola ^{[7
]}

Kioupakis, Emmanouil ^{[4
]}

Margine, Elena R. ^{[5
]}

Giustino, Feliciano ^{[1
,2
]}

机构：

[1] Univ Texas Austin, Oden Inst Computat Engn & Sci, Austin, TX 78712 USA

[2] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA

[3] Catholic Univ Louvain, Inst Condensed Matter & Nanosci, European Theoret Spect Facil, BE-1348 Louvain La Neuve, Belgium

[4] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA

[5] SUNY Binghamton, Dept Phys Appl Phys & Astron, Binghamton, NY 13902 USA

[6] Seoul Natl Univ, Dept Phys & Astron, Seoul 08826, South Korea

[7] Kings Coll London, Dept Phys, London WC2R 2LS, England

[8] Ist Italiano Tecnol, Graphene Labs, Via Morego 30, I-16163 Genoa, Italy

[9] Univ Macau, Inst Appl Phys & Mat Engn, Macau 999078, Peoples R China

[10] Univ Rennes, CNRS, UMR 6082, INSA Rennes,Inst FOTON, F-35000 Rennes, France

[11] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

NPJ COMPUTATIONAL MATERIALS | 2023年 / 9卷 / 01期

关键词：

ANISOTROPIC ELIASHBERG THEORY; TEMPERATURE-DEPENDENCE; OPTICAL-PROPERTIES; QUASI-PARTICLE; TRANSITION-TEMPERATURE; SUPERCONDUCTING-STATE; TRANSPORT-EQUATION; LINEAR-RESPONSE; GREENS-FUNCTION; DRIFT VELOCITY;

D O I：

10.1038/s41524-023-01107-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

EPW is an open-source software for ab initio calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron-phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

引用

页数：26

共 225 条

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