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Inquiry / Application RequestFirst-principles software based on plane-wave basis and norm-conserving pseudopotential methods. Time-dependent DFT has been implemented. Users can perform real-time simulations for electron-ion dynamics under a time-dependent external field. Pseudopotentials with FPSEID21 format should be used, and those are downloadable from the website.
Features of FPSEID21
This application uses the Suzuki-Trotter decomposition scheme to warrant numerical stability for long-time electron-ion dynamics, that can achieve atomic configurations with which the self-consistent field (SCF) calculation even by static DFT scheme is hard.