Real-space finite-difference pseudopotential density-functional-theory code for first-principles material simulations on massively-parallel computers
doc/ User's guide and Tutorial (日本語版あり)
examples/ Examples of RSDFT for solids (RSSOL) and molecules (RSMOL)
src/ Source programs of RSDFT
utility/ Utility programs
Copyright 2015 Junichi Iwata
Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.
"A massively-parallel electronic-structure calculations based on real-space density functional theory"
Jun-Ichi Iwata, Daisuke Takahashi, Atsushi Oshiyama, Taisuke Boku, Kenji Shiraishi, Susumu Okada, Kazuhiro Yabana
Journal of Computational Physics 229, pp2339-2363 (2010).
"Performace evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer"
Yukihiro Hasegawa, Jun-Ichi Iwata, Miwako Tsuji, Daisuke Takahashi, Atsushi Oshiyama, Kazuo Minami, Taisuke Boku, Hikaru Inoue, Yoshito Kitazawa, Ikuo Miyoshi, Mitsuo Yokokawa
Internationa Journal of High Performance Computing Applications 28, pp335-355, (2014).
内田和之 Kazuyuki Uchida
小泉健一 Ken-ichi Koizumi
澤田啓介 Keisuke Sawada
重田育照 Yasuteru Shigeta
高橋大介 Daisuke Takahashi
辻美和子 Miwako Tsuji
長谷川幸弘 Yukihiro Hasegawa
古家真之介 Shinnosuke Furuya
李 瀚 Han Li
矢花一浩 Kazuhiro Yabana
押山 淳 Atsushi Oshiyama
This product includes software developed by the University of Chicago, as Operator of Argonne National Laboratory.
This product includes a fast Fourier transform package FFTE. ( http://www.ffte.jp )
This product includes a tetrahedron method library libtetrabz. ( http://libtetrabz.osdn.jp/ )