mirror of https://gitlab.com/QEF/q-e.git
53 lines
3.0 KiB
Plaintext
53 lines
3.0 KiB
Plaintext
###Time Dependent Density Functional Perturbation Theory (TDDFPT)
|
||
|
||
-------------------------------------------------------------------------------
|
||
TD-DFPT developers would be grateful if any scientific work done with TD-DFPT
|
||
contained a reference to one of the following reference papers:
|
||
|
||
turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory Original Research Article
|
||
Author(s): Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni
|
||
Computer Physics Communications, In Press, Accepted Manuscript, Available online 29 April 2011
|
||
|
||
Turbo charging time-dependent density-functional theory with Lanczos chains
|
||
Author(s): Rocca D, Gebauer R, Saad Y, et al.
|
||
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 15 Article Number: 154105 Published: APR 21 2008
|
||
|
||
Ultrasoft pseudopotentials in time-dependent density-functional theory
|
||
Author(s): Walker B, Gebauer R
|
||
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164106 Published: OCT 28 2007
|
||
|
||
Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
|
||
Author(s): Walker B, Saitta AM, Gebauer R, et al.
|
||
Source: PHYSICAL REVIEW LETTERS Volume: 96 Issue: 11 Article Number: 113001 Published: MAR 24 2006
|
||
|
||
Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory
|
||
Author(s): I. Timrov, N. Vast, R. Gebauer, and S. Baroni
|
||
Source: PHYSICAL REVIEW B Volume: 88 Article Number: 064301 Published: AUG 2 2013
|
||
|
||
turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
|
||
Author(s): I. Timrov, N. Vast, R. Gebauer, and S. Baroni
|
||
Source: Computer Physics Communications, Volume: 196, Article Number: 460 Published: 4 JUNE 2015
|
||
|
||
-------------------------------------------------------------------------------
|
||
|
||
This module uses subroutines from PW and PH along with the general infrasturcture provided by
|
||
Quantum Espresso.
|
||
|
||
The directory TDDFPT must reside immediately under the espresso directory for Makefiles to work.
|
||
|
||
Standart compilation: Run "make tddfpt" in espresso directory where TDDFPT is a subdirectory
|
||
|
||
Directory Structure:
|
||
bin : The tddfpt related binaries
|
||
src : The source files
|
||
Doc : The manual
|
||
Examples : Examples and tests. If you run make under this subdirectory
|
||
a full test is initiated (requires tddfpt to be compiled first).
|
||
You can also perform a shorter test by "make small_test". Each example has its
|
||
own seperate Makefile. Please refer to the README under this subdirectory for
|
||
further information.
|
||
tools : Various tools:
|
||
1) The postprocessing code for calculating absorption spectrum and polarizabilities.
|
||
2) A script to recover reduced liouvillian in a format comprehensible to postprocessing
|
||
code from the stdout.
|