How to run?

Sequencial run of three modules 'cg_exe', 'sd_exe. and 'tddft_exe''

日本語

  Three different executable modules are needed to peform TDDFT calculation.The first two 'cg_exe' and 'sd_exe' are needed to prepare 'initial wavefunction' to perform TDDFT calculation. The FPSEID²¹ code uses planewave basis set in full-grid of G-space. On the other hand, the wavefunction obtained by conventional band structure calculation is expressed within compact sphere of G-space which is expanded into full-girid of G-space by these two modules. The last one 'tddft_exe' performed electron-ion real-time dynamics. Genration of necessary data for TDDFT calculation by a sequance of running three modules is summarized on the left.
   In following links, detailed information for input data and script is explained in an exmaple of Si(111) surface slab model terminated by H atom. The TDDFT simulation will show laser-desorption of H from Si(111) surface. If you habe not made above three moduels, please go back to How to compile?.

Run 'cg_exe' - the band structure calculation by conjugate-gradient diagonalization

Run 'sd_exe' - the band structure calculation by steepest-descent diagonalization

Run 'tddft_exe'- the electron-ion dynamics under laser field