2013-10-08 20:33:19 +08:00
|
|
|
|
###Time Dependent Density Functional Perturbation Theory (TDDFPT)
|
2010-02-10 21:53:10 +08:00
|
|
|
|
|
2016-09-22 01:15:48 +08:00
|
|
|
|
TDDFPT developers would be grateful if any scientific work done with TDDFPT
|
2011-03-28 20:46:22 +08:00
|
|
|
|
contained a reference to one of the following reference papers:
|
|
|
|
|
|
2016-09-22 01:15:48 +08:00
|
|
|
|
----------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Absorption spectroscopy:
|
|
|
|
|
|
|
|
|
|
turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach
|
|
|
|
|
to time-dependent density-functional perturbation theory Original Research Article
|
|
|
|
|
Authors: Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni
|
|
|
|
|
Source: Computer Physics Communications Volume: 182 Article Number: 1744 Published: APR 2011
|
|
|
|
|
|
|
|
|
|
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent
|
|
|
|
|
density-functional perturbation theory
|
|
|
|
|
Authors: X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni
|
|
|
|
|
Source: Computer Physics Communications Volume: 185 Article Number: 2080 Published: MAR 2014
|
2011-05-13 15:52:55 +08:00
|
|
|
|
|
2011-03-28 20:46:22 +08:00
|
|
|
|
Turbo charging time-dependent density-functional theory with Lanczos chains
|
2016-09-22 01:15:48 +08:00
|
|
|
|
Authors: D. Rocca, R. Gebauer, Y. Saad, and S. Baroni
|
|
|
|
|
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Article Number: 154105 Published: APR 2008
|
2011-03-28 20:46:22 +08:00
|
|
|
|
|
|
|
|
|
Ultrasoft pseudopotentials in time-dependent density-functional theory
|
2016-09-22 01:15:48 +08:00
|
|
|
|
Authors: B. Walker, and R. Gebauer
|
|
|
|
|
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Article Number: 164106 Published: OCT 2007
|
2011-03-28 20:46:22 +08:00
|
|
|
|
|
|
|
|
|
Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
|
2016-09-22 01:15:48 +08:00
|
|
|
|
Authors: B. Walker, A. M. Saitta, R. Gebauer, and S. Baroni
|
|
|
|
|
Source: PHYSICAL REVIEW LETTERS Volume: 96 Article Number: 113001 Published: MAR 2006
|
|
|
|
|
|
|
|
|
|
Book: Fundamentals of Time-Dependent Density Functional Theory,
|
|
|
|
|
M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, and A. Rubio,
|
|
|
|
|
Lecture Notes in Physics, Springer-Verlag, Berlin Heidelbnerg, volume 837, 2012.
|
|
|
|
|
Chapter 19: The Liouville-Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory,
|
|
|
|
|
Authors: S. Baroni and R. Gebauer
|
|
|
|
|
|
|
|
|
|
Self-consistent continuum solvation for optical absorption of complex molecular systems in solution
|
|
|
|
|
Authors: I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, and S. Baroni
|
|
|
|
|
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 142 Article Number: 034111 Published: JAN 2015
|
|
|
|
|
|
|
|
|
|
------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Electron energy loss spectroscopy (EELS):
|
2011-03-28 20:46:22 +08:00
|
|
|
|
|
2016-09-22 01:15:48 +08:00
|
|
|
|
Electron energy loss and inelastic x-ray scattering cross sections from
|
|
|
|
|
time-dependent density-functional perturbation theory
|
|
|
|
|
Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni
|
2015-03-23 21:31:01 +08:00
|
|
|
|
Source: PHYSICAL REVIEW B Volume: 88 Article Number: 064301 Published: AUG 2 2013
|
2016-09-22 01:15:48 +08:00
|
|
|
|
See also: PHYSICAL REVIEW B 91, 139901(E) (2015)
|
2015-11-30 23:38:45 +08:00
|
|
|
|
|
2016-09-22 01:15:48 +08:00
|
|
|
|
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
|
|
|
|
|
Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni
|
|
|
|
|
Source: Computer Physics Communications Volume: 196 Article Number: 460 Published: 4 JUNE 2015
|
2015-11-30 23:38:45 +08:00
|
|
|
|
|
2017-03-07 17:14:07 +08:00
|
|
|
|
Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV
|
|
|
|
|
Authors: I. Timrov, M. Markov, T. Gorni, M. Raynaud, O. Motornyi, R. Gebauer, S. Baroni, and N. Vast
|
|
|
|
|
Source: PHYSICAL REVIEW B 95, 094301 (2017)
|
|
|
|
|
|
2020-07-17 15:13:14 +08:00
|
|
|
|
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
|
|
|
|
|
Authors: O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
|
2020-07-29 21:12:52 +08:00
|
|
|
|
Source: PHYSICAL REVIEW B 102, 035156 (2020)
|
2020-07-17 15:13:14 +08:00
|
|
|
|
|
2016-09-22 01:15:48 +08:00
|
|
|
|
-------------------------------------------------------------------------------------------------------------
|
2010-02-10 21:53:10 +08:00
|
|
|
|
|
2021-06-29 22:43:46 +08:00
|
|
|
|
Magnetic spectroscopy (inelastic neutron scattering)
|
|
|
|
|
|
|
|
|
|
Spin dynamics from time-dependent density functional perturbation theory
|
|
|
|
|
Authors: T. Gorni, I. Timrov, and S. Baroni,
|
|
|
|
|
Source: The European Physical Journal B Volume: 91 Article Number: 249 Published: 2018
|
|
|
|
|
|
|
|
|
|
-------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
2016-09-22 01:15:48 +08:00
|
|
|
|
This module uses subroutines from PW, Modules and LR_Modules along with
|
|
|
|
|
the general infrasturcture provided by Quantum ESPRESSO.
|
2010-02-10 21:53:10 +08:00
|
|
|
|
|
|
|
|
|
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:
|
2016-09-22 01:15:48 +08:00
|
|
|
|
bin : The TDDFPT related binaries
|
2010-02-10 21:53:10 +08:00
|
|
|
|
src : The source files
|
|
|
|
|
Doc : The manual
|
2016-09-22 01:15:48 +08:00
|
|
|
|
Examples : Examples and tests. Each example has its own seperate Makefile.
|
|
|
|
|
Refer to the README under this subdirectory for further information.
|