Dacapo - Atomic Simulation Environment

Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials. For an overview see the Pseudopotential Library page. Calculations using dacapo are done using the Atomic Simulation Environment (ASE). A model of the active site of the enzyme nit

[d_pressure]

van der Waals-Density Functional法が搭載されている（らしい）DFTのプログラム。FPMDも可能らしい。何故かインプットがpython。/vdW-DFの論文読んだ感じだと、dipole correlationを弄って相関項を補正するという感じらしい。

[hsugawap]

Dacapo is a total energy program based on density functional theory. I