||Requires Fortran90 (e.g., intel Fortran) and MPI (e.g., OpenMPI)
Tested in UNIX systems
Use of OpenMP is recommended
||Yoshihide Yoshimoto (Graduate School of Information Science and Technology, University of Tokyo),
Jun Yamauchi (School of Science and Technology, Keio University),
Kanako Yoshizawa (The Institute for Solid State Physics, The University of Tokyo）
||Atomic and molecular systems; solids (metals, semiconductors, oxides, surfaces, and interfaces)
|Physical quantities that can be computed
||Total energy, eigenenergy, charge density distribution, spin polarization distribution, wave function, force acting on atoms, stress on cells, projected DOS, band dispersion, STM image, stable structure (atomic position and lattice constant), molecular dynamics, spontaneous electric polarization, spin orbit coupling, and non collinear magnetism.
||Density functional theory methods (LDA, LSDA, GGA, hybrid), ultra-soft pseudo potential method and plane wave basis, diagonalization of repeated wave functions, ESM method (by Otani and Sugino), and maximally localized Wannier functions.
||Parallel computing by MPI and OpenMP is supported. Calculation of hybrid functionals by GPGPU is supported.
The application’s greatest appeal
Good parallelization efficiency through the use of OpenMP, MPI, and GPU. Hybrid functional supports GPGPU. A GUI-based input and output support tool (TAPIOCA) can be used. Visualization is done using OpenDX. Japanese user manual is available.
Official site for xTAPP: http://xtapp.cp.is.s.u-tokyo.ac.jp/
Pseudo potential dataset also now available for download