History
The QDD code package and its mean field (nuclear and electronic) precursors
The open source version of QDD is built on our previous 3D implementation of real time Time Dependent Density Functional Theory (TDDFT) PW-Teleman, originally for the analysis of cluster dynamics and later on extended to the description of molecules and clusters and molecules in contact with an environment (matrix, surface, liquid...). Code developmemts were shared between Erlangen and Toulouse involving numerous developers. We have also developed 1D and 2D codes for exploratory and development studies as well as a semi-classical methods.
|
Year |
Place(s) |
Implementation |
|
1975 |
Oak-Ridge |
Nuclear Time Dependent Hartree Fock (TDHF) |
|
1980 |
Juelich |
Adiabatic nuclear TDHF |
|
1991 |
Erlangen |
Electronic Local Density Approximation (LDA), jellium |
|
1995 |
Toulouse |
Real time, Time Dependent LDA (TDLDA), ionic structure and dynamics, parallelization |
|
1996 |
Erlangen |
Static substrates |
|
1998 |
Toulouse |
Semi classical dissipative TDLDA |
|
2001 |
Toulouse |
Average Self Interaction Correction (SIC) |
|
2006 |
Erlangen/Toulouse |
Polarizable environments (substrates,matrices), parallelization |
|
2009 |
Erlangen |
Dielectric support |
|
2009 |
Toulouse |
Grid tuned pseudopotentials |
|
2010 |
Toulouse |
Time dependent SIC |
|
2011 |
Erlangen |
Move to Fortran 2003, FFTW |
|
2011 |
Toulouse/Le Mans |
First gnu release of Toulouse/Erlangen 3D code (PW-Teleman) |
|
2012 |
Toulouse/Le Mans |
GPU testing |
|
2014 |
Toulouse |
Stochastic TDHF (closed systems, 1D) |
|
2015 |
Toulouse |
Time Dependent Current DFT in the non linear domain |
|
2015 |
Erlangen |
Relaxation Time Ansatz (open systems, 2D) |
|
2016 |
Toulouse |
Average Stochastic TDHF (closed systems, 1D) |
|
2017 |
Toulouse |
Relaxation Time Ansatz (open systems, 3D) |
|
2018 |
Toulouse |
Average Stochastic TDHF (open systems, 1D) |