Difference between revisions of "About SALMON"
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== What is SALMON == | == What is SALMON == | ||
| − | SALMON is an open-source computer | + | SALMON is an open-source computer program for ab-initio quantum-mechanical calculations of electron dynamics at the nanoscale |
| − | that takes place in various situations of light-matter interactions. It is based on time-dependent density functional theory, | + | that takes place in various situations of light-matter interactions. It is based on time-dependent density functional theory, solving |
| − | time-dependent Kohn-Sham equation in real time and real space | + | time-dependent Kohn-Sham equation in real time and real space with norm-conserving pseudopotentials. |
| − | SALMON | + | SALMON was born by unifying two scientific programs: ARTED, developed by Univ. Tsukuba group, that describes electron dynamics |
in crystalline solids, and GCEED, developed by Institute for Molecular Science group, that describes electron dynamics in molecules | in crystalline solids, and GCEED, developed by Institute for Molecular Science group, that describes electron dynamics in molecules | ||
and nanostructures. It can thus describe electron dynamics in both isolated and periodic systems. It can also describe coupled | and nanostructures. It can thus describe electron dynamics in both isolated and periodic systems. It can also describe coupled | ||
dynamics of electrons and light-wave electromagnetic fields. | dynamics of electrons and light-wave electromagnetic fields. | ||
| − | To run the | + | To run the program, SALMON requires MPI Fortran/C compiller with LAPACK libraries. SALMON has been tested and optimized to run |
in a number of platforms, including Linux PC Cluster with x86-64 CPU, Fujitsu FX100 supercomputer system, K-computer, and | in a number of platforms, including Linux PC Cluster with x86-64 CPU, Fujitsu FX100 supercomputer system, K-computer, and | ||
supercomputer system with Intel Xeon Phi (Knights Landing). | supercomputer system with Intel Xeon Phi (Knights Landing). | ||
| Line 16: | Line 16: | ||
== What can SALMON do == | == What can SALMON do == | ||
| − | SALMON describes electron dynamics in both isolated (molecules and nanostructures) and periodic (crystalline solids). | + | SALMON describes electron dynamics in both isolated (molecules and nanostructures) and periodic (crystalline solids) systems. |
SALMON first carries out ground-state calculations in the density functional theory to prepare initial configurations. | SALMON first carries out ground-state calculations in the density functional theory to prepare initial configurations. | ||
| − | SALMON then | + | SALMON then calculates electron dynamics induced by applied electric field. Employing a weak impulsive external field, |
| − | SALMON can be used to calculate linear response properties such as a polarizability of | + | SALMON can be used to calculate linear response properties such as a polarizability of molecules and a dielectric function of crystalline solids. |
Using pulsed electric fields, SALMON describes electron dynamics in matters induced by intense and ultrashort laser pulses. | Using pulsed electric fields, SALMON describes electron dynamics in matters induced by intense and ultrashort laser pulses. | ||
| Line 25: | Line 25: | ||
* Kohn-Sham orbitals and energies | * Kohn-Sham orbitals and energies | ||
* density of states | * density of states | ||
| − | * | + | * projected density of states |
* electron localization function | * electron localization function | ||
| Line 32: | Line 32: | ||
* dielectric function | * dielectric function | ||
| − | === Light- | + | === Light-induced electron dynamics === |
* time evolution of Kohn-Sham orbitals | * time evolution of Kohn-Sham orbitals | ||
* density, current | * density, current | ||
| Line 42: | Line 42: | ||
* energy transfer from pulsed light to electrons | * energy transfer from pulsed light to electrons | ||
| − | == | + | == License == |
| − | + | SALMON is available under Apache License version 2.0. | |
| − | Copyright | + | <pre> |
| + | Copyright 2017 SALMON developers | ||
Licensed under the Apache License, Version 2.0 (the "License"); | Licensed under the Apache License, Version 2.0 (the "License"); | ||
| Line 59: | Line 60: | ||
See the License for the specific language governing permissions and | See the License for the specific language governing permissions and | ||
limitations under the License. | limitations under the License. | ||
| + | </pre> | ||
| + | |||
| + | == SALMON at Github == | ||
| + | |||
| + | SALMON is developed at [http://github.com/salmon-tddft GitHub.com] | ||
| + | |||
| + | == List of developers == | ||
| + | (Alphabetic order) | ||
| + | |||
| + | * Isabella Floss (TU Wien, Austria) | ||
| + | * Yuta Hirokawa (University of Tsukuba, Japan) | ||
| + | * Kenji Iida (Institute for Molecular Science, Japan) | ||
| + | * Kazuya Ishimura (Institute for Molecular Science, Japan) | ||
| + | * Kyung-Min Lee (Max Planck Institute for the Structure and Dynamics of Matter, Germany) | ||
| + | * Katsuyuki Nobusada (Institute for Molecular Science, Japan) | ||
| + | * Masashi Noda (Institute for Molecular Science, Japan) | ||
| + | * Tomohito Otobe (National Institutes for Quantum and Radiological Science and Technology, Japan) | ||
| + | * Shunsuke Sato (Max Planck Institute for the Structure and Dynamics of Matter, Germany) | ||
| + | * Yasushi Shinohara (University of Tokyo, Japan) | ||
| + | * Takashi Takeuchi (Institute for Molecular Science, Japan) | ||
| + | * Xiao-Min Tong (University of Tsukuba, Japan) | ||
| + | * Mitsuharu Uemoto (University of Tsukuba, Japan) | ||
| + | * Kazuhiro Yabana (University of Tsukuba, Japan) | ||
| + | * Atsushi Yamada (University of Tsukuba, Japan) | ||
| + | * Shunsuke Yamada (University of Tsukuba, Japan) | ||
| + | * Maiku Yamaguchi (University of Tokyo, Japan) | ||
| + | |||
| + | == Acknowledgements for SALMON developments == | ||
| + | |||
| + | SALMON has been developed by the SALMON developers under supports by Center for Computational Sciences, University of Tsukuba, and Institute for Molecular Science. | ||
| + | SALMON has been supported by Strategic Basic Research Programs, CREST, Japan Science and Technology Agency, under the Grand Number JPMJCR16N5, in the research area of Advanced core technology for creation and practical utilization of innovative properties and functions based upon optics and photonics. | ||
| + | SALMON has been also supported by Ministry of Education, Culture, Sports and Technology of Japan as a social and scientific priority issue (Creation of new functional devices and high-performance materials to support next-generation industries: CDMSI) to be tackled by using post-K computer. | ||
Latest revision as of 17:56, 12 January 2018
Contents
What is SALMON
SALMON is an open-source computer program for ab-initio quantum-mechanical calculations of electron dynamics at the nanoscale that takes place in various situations of light-matter interactions. It is based on time-dependent density functional theory, solving time-dependent Kohn-Sham equation in real time and real space with norm-conserving pseudopotentials.
SALMON was born by unifying two scientific programs: ARTED, developed by Univ. Tsukuba group, that describes electron dynamics in crystalline solids, and GCEED, developed by Institute for Molecular Science group, that describes electron dynamics in molecules and nanostructures. It can thus describe electron dynamics in both isolated and periodic systems. It can also describe coupled dynamics of electrons and light-wave electromagnetic fields.
To run the program, SALMON requires MPI Fortran/C compiller with LAPACK libraries. SALMON has been tested and optimized to run in a number of platforms, including Linux PC Cluster with x86-64 CPU, Fujitsu FX100 supercomputer system, K-computer, and supercomputer system with Intel Xeon Phi (Knights Landing).
What can SALMON do
SALMON describes electron dynamics in both isolated (molecules and nanostructures) and periodic (crystalline solids) systems. SALMON first carries out ground-state calculations in the density functional theory to prepare initial configurations. SALMON then calculates electron dynamics induced by applied electric field. Employing a weak impulsive external field, SALMON can be used to calculate linear response properties such as a polarizability of molecules and a dielectric function of crystalline solids. Using pulsed electric fields, SALMON describes electron dynamics in matters induced by intense and ultrashort laser pulses.
Ground state calculations
- Kohn-Sham orbitals and energies
- density of states
- projected density of states
- electron localization function
Optical properties
- Oscillator strength distribution (absorption spectrum)
- dielectric function
Light-induced electron dynamics
- time evolution of Kohn-Sham orbitals
- density, current
- excitation energy
- number density of excited carriers
Simultaneous description of electron dynamics and light pulse propagation
- light pulse propagation as well as time evolution of Kohn-Sham orbitals
- energy transfer from pulsed light to electrons
License
SALMON is available under Apache License version 2.0.
Copyright 2017 SALMON developers 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.
SALMON at Github
SALMON is developed at GitHub.com
List of developers
(Alphabetic order)
- Isabella Floss (TU Wien, Austria)
- Yuta Hirokawa (University of Tsukuba, Japan)
- Kenji Iida (Institute for Molecular Science, Japan)
- Kazuya Ishimura (Institute for Molecular Science, Japan)
- Kyung-Min Lee (Max Planck Institute for the Structure and Dynamics of Matter, Germany)
- Katsuyuki Nobusada (Institute for Molecular Science, Japan)
- Masashi Noda (Institute for Molecular Science, Japan)
- Tomohito Otobe (National Institutes for Quantum and Radiological Science and Technology, Japan)
- Shunsuke Sato (Max Planck Institute for the Structure and Dynamics of Matter, Germany)
- Yasushi Shinohara (University of Tokyo, Japan)
- Takashi Takeuchi (Institute for Molecular Science, Japan)
- Xiao-Min Tong (University of Tsukuba, Japan)
- Mitsuharu Uemoto (University of Tsukuba, Japan)
- Kazuhiro Yabana (University of Tsukuba, Japan)
- Atsushi Yamada (University of Tsukuba, Japan)
- Shunsuke Yamada (University of Tsukuba, Japan)
- Maiku Yamaguchi (University of Tokyo, Japan)
Acknowledgements for SALMON developments
SALMON has been developed by the SALMON developers under supports by Center for Computational Sciences, University of Tsukuba, and Institute for Molecular Science. SALMON has been supported by Strategic Basic Research Programs, CREST, Japan Science and Technology Agency, under the Grand Number JPMJCR16N5, in the research area of Advanced core technology for creation and practical utilization of innovative properties and functions based upon optics and photonics. SALMON has been also supported by Ministry of Education, Culture, Sports and Technology of Japan as a social and scientific priority issue (Creation of new functional devices and high-performance materials to support next-generation industries: CDMSI) to be tackled by using post-K computer.
