yambo: An ab initio tool for excited state calculations

被引：973

作者：

Marini, Andrea ^{[1
,2
]}

Hogan, Conor ^{[3
]}

Gruening, Myrta ^{[4
]}

Varsano, Daniele ^{[5
]}

机构：

[1] Univ Roma Tor Vergata, Dipartimento Fis, CNISM, I-00133 Rome, Italy

[2] Univ Roma Tor Vergata, SMC Inst Stat Mech & Complex, I-00133 Rome, Italy

[3] Univ Roma Tor Vergata, INFM CNR, I-00133 Rome, Italy

[4] Catholic Univ Louvain, Unite PCPM, B-1348 Louvain, Belgium

[5] INFM CNR, Natl Ctr NanoStruct & Biosyst Surfaces S3, I-41100 Modena, Italy

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2009年 / 180卷 / 08期

关键词：

Electronic structure; Optical properties; Excitons; Quasiparticles; ELECTRONIC-STRUCTURE; BAND-GAPS; POINTS;

D O I：

10.1016/j.cpc.2009.02.003

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

yambo is an ab initio code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle energies are calculated within the GW approximation for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local density approximation. yambo is a plane-wave code that, although particularly suited for calculations of periodic bulk systems, has been applied to a large variety of physical systems. yambo relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large number of degrees of freedom. The code has a user-friendly command-line based interface, flexible 110 procedures and is interfaced to several publicly available density functional ground-state codes.

引用

页码：1392 / 1403

页数：12

共 44 条

[1]

Abrikosov A.A., 1975, METHODS QUANTUM FIEL

[2] Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O [J].

Albrecht, S ;

Onida, G ;

Reining, L .

PHYSICAL REVIEW B, 1997, 55 (16) :10278-10281

[3] Ab initio calculation of excitonic effects in the optical spectra of semiconductors [J].

Albrecht, S ;

Reining, L ;

Del Sole, R ;

Onida, G .

PHYSICAL REVIEW LETTERS, 1998, 80 (20) :4510-4513

[4]

Anderson E, 1999, LAPACK USERS GUIDE, DOI [10.1137/1.9780898719604, DOI 10.1137/1.9780898719604]

[5]

[Anonymous], NetCDF (network Common Data Form)

[6] The GW method [J].

Aryasetiawan, F ;

Gunnarsson, O .

REPORTS ON PROGRESS IN PHYSICS, 1998, 61 (03) :237-312

[7] Ab initio calculation of ε2(ω) including the electron-hole interaction:: Application to GaN and CaF2 [J].

Benedict, LX ;

Shirley, EL .

PHYSICAL REVIEW B, 1999, 59 (08) :5441-5451

[8]

BUSSI G, IOTK INPUT OUTPUT TO

[9] Sharing electronic structure and crystallographic data with ETSF_IO [J].

Caliste, D. ;

Pouillon, Y. ;

Verstraete, M. J. ;

Olevano, V. ;

Gonze, X. .

COMPUTER PHYSICS COMMUNICATIONS, 2008, 179 (10) :748-758

[10] The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory? [J].

Castro, Alberto ;

Marques, Miguel A. L. ;

Varsano, Daniele ;

Sottile, Francesco ;

Rubio, Angel .

COMPTES RENDUS PHYSIQUE, 2009, 10 (06) :469-490

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