開発中のプログラム一覧
Programs developed in our group are organized and documented here.
ESM:
The effective screening medium (ESM) method is supported by the official version of the Quantum ESPRESSO.
N.B. the latest ESM-related functionality (see arXiv paper) is not supported by the official version (ver 6.7MaX). If you want to try it, please use the develop branch of the official GitLab repository.
3D-RISM/ESM-RISM:
3D-RISM/ESM-RISM is a hybrid simulation method that combines ESM and the reference interaction site model (RISM). In the 3D-RISM calculation, you can consider the solvation effect in material under the three-dimensional periodic boundary condition. In the ESM-RISM calculation, you can calculate the solvation effect at the electrode-electrolyte interface and of isolated atom/ion in solution. For details of the theory, see the following manuscript: Phys. Rev. B 96, 115429 (2017).
Available versions of the code
- Quantum ESPRESSO Version 6.7 Download (stable, update 2021/03/21)
- Quantum ESPRESSO Version 6.5 Download (stable, update 2021/02/04)
- Quantum ESPRESSO Version 6.1 Download (stable, update 2021/02/04)
N.B. digits and letters alternated in the file name to help distinguish the parts of the file name "qe-X-Y-gZ.tgz". X, Y, and Z represent the version number, the number of commits from the released version tag and part of the SHA-1 hash, respectively. One can see the history of the development in our GitLab site.
Copyright:
Ownership of copyright in the ESM-RISM and RMM-DIIS belongs to National Institue of Advanced Industrial Science and Technology (AIST), and copyright in the 1D-RISM and 3D-RISM belongs to Satomichi Nishihara.
License:
All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.