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ecalj

  • Openness:3 ★★★
  • Document quality:2 ★★☆

An open-source program package for first-principles calculation based on a mixed augmented plane wave method (the PMT method). For various physical systems, this package performs electronic structure calculation and structure optimization by LDA, GGA, LDA+U and so on. It further can treat quasi-particle excitation with high accuracy by the quasi-particle self-consistent GW method. It implements several original methods not included in other program packages, and is maintained by the version control system, Git.

Information
Last Update:2021/03/05

Official site

https://github.com/tkotani/ecalj

License

Free (need to refer when publishing)
Availability Can be installed on notebook PC (Ubuntu and other OS); easy installation with installation checker. For relatively small systems, parallelization using a single node (with about 16 cores) is supported.
Core Developers Takao Kotani (Graduate School of Engineering, Tottori University)
Target substance/model General systems. For QSGW, only up to around 10 atoms are supported because of load. Slab calculation is also possible, but is currently undergoing testing.
Physical quantities that can be computed Quasiparticle energy, quasiparticle wave function, permittivity, spin fluctuation, etc.
Methodology LAPW, LMTO, GW, PMT, quasiparticle self-consistent GW。
Related keywords
Document
  • Takao Kotani, Mark van Schilfgaarde, and Sergey V. Faleev Phys. Rev. B 76, 165106(2007).
  • Takao Kotani and Mark van Schilfgaarde Phys. Rev. B 81, 125117 (2010).
The application has since been enhanced significantly.
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