Many-body perturbation theory calculations using the yambo code

被引:410
作者
Sangalli, D. [1 ,17 ]
Ferretti, A. [2 ,17 ]
Miranda, H. [3 ]
Attaccalite, C. [4 ,17 ]
Marri, I [2 ]
Cannuccia, E. [5 ,6 ]
Melo, P. [7 ,17 ]
Marsili, M. [8 ]
Paleari, F. [9 ]
Marrazzo, A. [10 ,11 ]
Prandini, G. [10 ,11 ]
Bonfa, P. [12 ]
Atambo, M. O. [2 ,13 ]
Affinito, F. [12 ]
Palummo, M. [5 ,17 ]
Molina-Sanchez, A. [14 ]
Hogan, C. [5 ,15 ,17 ]
Gruning, M. [16 ,17 ]
Varsano, D. [2 ,17 ]
Marini, A. [1 ,17 ]
机构
[1] CNR ISM, Div Ultrafast Proc Mat FLASHit, Via Salaria Km 29-5,CP 10, I-00016 Monterotondo, Italy
[2] Ist Nanosci Consiglio Nazl Ric CNR NANO, Ctr S3, Via Campi 213-A, I-41125 Modena, Italy
[3] Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, B-1348 Louvain La Neuve, Belgium
[4] Aix Marseille Univ, CNRS, CINaM UMR 7325, Campus Luminy Case 913, F-13288 Marseille, France
[5] Univ Roma Tor Vergata, Dipartimento Fis, Via Ric Sci 1, I-00133 Rome, Italy
[6] Aix Marseille Univ, Lab Phys Interact Lon & Mol PIIM, UMR CNRS 7345, F-13397 Marseille, France
[7] Univ Liege, Nanomat Q Mat CESAM, Inst Phys, B-4000 Liege, Belgium
[8] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy
[9] Univ Luxembourg, Phys & Mat Sci Res Unit, 162a Ave Faiencerie, L-1511 Luxembourg, Luxembourg
[10] Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland
[11] Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland
[12] CINECA Natl Supercomp Ctr, I-40033 Bologna, Italy
[13] Univ Modena & Reggio Emilia, Via Campi 213-A, I-41125 Modena, Italy
[14] Univ Valencia, Inst Mat Sci ICMUV, Catedrat Beltran 2, E-46980 Valencia, Spain
[15] CNR ISM, Via Fosso del Cavaliere 100, I-00133 Rome, Italy
[16] Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland
[17] European Theoret Spect Facil, Lyon, France
基金
欧盟地平线“2020”;
关键词
electronic structure; optical properties; real-time dynamics; electron-phonon; spin and spinors; Kerr effect; parallelism; BETHE-SALPETER-EQUATION; OPTICAL-PROPERTIES; QUASI-PARTICLE; TEMPERATURE-DEPENDENCE; ELECTRONIC EXCITATIONS; MONTE-CARLO; POLARIZATION; ABSORPTION; SOFTWARE; ABINIT;
D O I
10.1088/1361-648X/ab15d0
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo's capabilities include the calculation of linear response quantities (both independent-particle and including electron-hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oftneglected physical effects such as electron-phonon interactions to the implementation of a realtime propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.
引用
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页数:31
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