Difference between revisions of "About SALMON"
| Line 16: | Line 16: | ||
== What can SALMON do == | == What can SALMON do == | ||
| − | SALMON first carries out ground-state calculations in the density functional theory to prepare initial | + | SALMON first carries out ground-state calculations in the density functional theory to prepare initial configurations. |
| − | + | SALMON then calculate optical properties and electron dynamics induced by an electric field of pulsed light. | |
=== Ground state calculations === | === Ground state calculations === | ||
| Line 30: | Line 30: | ||
=== Light-indiced electron dynamics === | === Light-indiced electron dynamics === | ||
| − | * time | + | * time evolution of Kohn-Sham orbitals |
* density, current | * density, current | ||
* excitation energy | * excitation energy | ||
* number density of excited carriers | * 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 | ||
Revision as of 08:57, 11 June 2017
Contents
What is SALMON
SALMON is an open-source computer codes 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, solves time-dependent Kohn-Sham equation in real time and real space, utilizing pseudpotentials.
SALMON has born and evolved unifying two codes: 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 code, 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 first carries out ground-state calculations in the density functional theory to prepare initial configurations. SALMON then calculate optical properties and electron dynamics induced by an electric field of pulsed light.
Ground state calculations
- Kohn-Sham orbitals and energies
- density of states
- partial density of states
- electron localization function
Optical properties
- Oscillator strength distribution (absorption spectrum)
- dielectric function
Light-indiced 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
