Can be installed on PC Linux, Mac OS X, Hitachi SR16000, Fujitsu FX10, etc. Can be compiled on various Fortran compilers including GNU Fortran (gfortran), Intel Fortran (ifort), and XL Fortran (xlf90_r)
Takeshi Nishimatsu（Institute for Materials Research, Tohoku University）
|Physical quantities that can be computed||
Physical characteristics of ferroelectrics, permittivity, phase transition, piezoelectric property, pyroelectricity, and electrocaloric effect
Molecular dynamics method based on first-principles Hamiltonian
Parallel computing by MPI and OpenMP is supported. High-speed operating performance has been checked on SR16000.
・Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare: “Ferroelectric phase transitions in ultrathin films of BaTiO3”, Phys. Rev. Lett. 99, 077601 (2007).
Very fast calculation of dipole–dipole mutual interactions using fast Fourier transform (FFT). The software can calculate bulk materials as well as perform simulations of ferroelectric thin film condensers. Compilation and development under different environments is made easy thanks to GNU Autotools.