Pseudopotentials & TDDFT calculation

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Presentation transcript:

Pseudopotentials & TDDFT calculation UNIST Dongbin Shin

Why pseudopotentials? To minimize the size of plane wave basis : valence state are smoother than core state, pseudized valence wave function are nodeless To reduce number of electron in system

Generating Pseudopotential

Norm-conserving pseudopotentials

Pseudopotential - Local Part

Separable Kleinman-Bylander form for NLpp

Separable Kleinman-Bylander form for NLpp

Ultrasoft pseudopotentials

ylmr2.f90 Spherical harmonics

Initial pseudopotential init_us_1.f90 Initial pseudopotential

init_us_2.f90 Beta term in G space

realus.f90 Beta term in real space

Solve nonlocal potentials add_vuspsi.f90 Solve nonlocal potentials

Suzuki-Trotter type split-operator

TD-DFT pseudopotential theory

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