메뉴 건너뛰기




Volumn 180, Issue 8, 2009, Pages 1392-1403

yambo: An ab initio tool for excited state calculations

Author keywords

Electronic structure; Excitons; Optical properties; Quasiparticles

Indexed keywords

A-PLANE; AB INITIO; BETHE-SALPETER EQUATION; BULK SYSTEM; CATALOGUE IDENTIFIERS; DENSITY FUNCTIONAL; DIELECTRIC SCREENING; DISTRIBUTED PROGRAM; DYSON EQUATIONS; ELECTRONIC SYSTEMS; EXCITED-STATE PROPERTIES; FIRST-PRINCIPLE; FORTRAN 95; GENERAL PUBLICS; GNU/LINUX; GW APPROXIMATION; IRELAND; MANY BODY PERTURBATION THEORY; NORM-CONSERVING PSEUDOPOTENTIALS; NUMBER OF DEGREES OF FREEDOM; NUMERICAL TECHNIQUES; OPERATING SYSTEMS; PHYSICAL SYSTEMS; PLANE-WAVE BASIS SET; POLE-MODEL; PROGRAMMING LANGUAGE; QUASI-PARTICLE APPROXIMATION; QUASIPARTICLE ENERGY; QUASIPARTICLES; REDUCED DIMENSIONALITY; RUNNING TIME; SCALAPACK; SELF ENERGY; SOLUTION METHODS; TEST DATA; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EID: 67650964169     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.02.003     Document Type: Article
Times cited : (1173)

References (48)
  • 10
    • 84869543354 scopus 로고    scopus 로고
    • Quantum-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See and
    • Quantum-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See. http://www.pwscf.org and
  • 14
    • 22144469121 scopus 로고
    • Ehrenreich H., Seitz F., and Turnbull D. (Eds), Academic, New York
    • Hedin L., and Lundqvist S. In: Ehrenreich H., Seitz F., and Turnbull D. (Eds). Solid State Physics vol. 23 (1969), Academic, New York 1
    • (1969) Solid State Physics , vol.23 , pp. 1
    • Hedin, L.1    Lundqvist, S.2
  • 24
    • 70349176716 scopus 로고    scopus 로고
    • A. Castro, M.A.L. Marques, D. Varsano, F. Sottile, A. Rubio, Compte Rendus Physique (2008), doi: 10.1016/j.crhy.2008.09.001, in press
    • A. Castro, M.A.L. Marques, D. Varsano, F. Sottile, A. Rubio, Compte Rendus Physique (2008), doi: 10.1016/j.crhy.2008.09.001, in press
  • 27
    • 67650917215 scopus 로고    scopus 로고
    • note
    • The high energy peaks appearing in Fig. 4 correspond to the excitation of unlocalized orbitals whose different description in the yambo and octopus codes leads to the discrepancies observed in the figure. Nevertheless, these differences can be systematically removed by increasing the dimension of the basis size.
  • 29
    • 0032517704 scopus 로고
    • The RIM implemented in yambo has been inspired by the work of
    • The RIM implemented in yambo has been inspired by the work of. Pulci O., Onida G., Del Sole R., and Reining L. Phys. Rev. Lett. 81 (1982) 5374
    • (1982) Phys. Rev. Lett. , vol.81 , pp. 5374
    • Pulci, O.1    Onida, G.2    Del Sole, R.3    Reining, L.4
  • 31
    • 0010610199 scopus 로고
    • Ehrenfest H., Seitz F., and Turnbull D. (Eds), Academic Press
    • Haydock R. In: Ehrenfest H., Seitz F., and Turnbull D. (Eds). Solid State Phys. vol. 35 (1980), Academic Press 215
    • (1980) Solid State Phys. , vol.35 , pp. 215
    • Haydock, R.1
  • 35
    • 84869543337 scopus 로고    scopus 로고
    • The GNU C Library
    • The GNU C Library. http://www.gnu.org/software/libc/
  • 36
    • 84869527020 scopus 로고    scopus 로고
    • 3 Modena)
    • 3 Modena)
  • 39
    • 84869543340 scopus 로고    scopus 로고
    • NetCDF (network Common Data Form) is a set of software libraries to support the creation, access, and sharing of array-oriented scientific data. The key property of the netCDF databases is that they are platform-independent. For more information visit
    • NetCDF (network Common Data Form) is a set of software libraries to support the creation, access, and sharing of array-oriented scientific data. The key property of the netCDF databases is that they are platform-independent. For more information visit. http://www.unidata.ucar.edu/software/netcdf/
  • 43
    • 67650927470 scopus 로고
    • Zahlenwerte und Funktionen aus Naturwissenschaften und Technik
    • Springer, New York (pt. 17a)
    • Zahlenwerte und Funktionen aus Naturwissenschaften und Technik. Landolt-Bornstein, vol. III (1982), Springer, New York (pt. 17a)
    • (1982) Landolt-Bornstein, vol. III
  • 44
    • 67650862921 scopus 로고    scopus 로고
    • note
    • GG′ which includes up to 60 bands. 150 bands, instead, have been included in Eq. (5). These converged BSE and QP calculations require a total CPU-time of the order of ∼24 hours. Interested users can download the relevant input files for these more converged calculations directly from the yambo web site http://www.yambo-code.org/publications.html.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.