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ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems. (English) Zbl 07674848

Summary: ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. This package can be extended for future developments to implement other methodologies to treat CES.

MSC:

81-XX Quantum theory
82-XX Statistical mechanics, structure of matter
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References:

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