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added ### to TDDFPT/README testing merge from diff repo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10520 c92efa57-630b-4861-b058-cf58834340f0
2013-10-08 20:33:19 +08:00
###Time Dependent Density Functional Perturbation Theory (TDDFPT)
Some README files as suggested by Layla git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 21:53:10 +08:00
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
2016-09-22 01:15:48 +08:00
TDDFPT developers would be grateful if any scientific work done with TDDFPT
add reference articles to TD-DFPT README. To be checked by TDDFPT developers. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
2011-03-28 20:46:22 +08:00
contained a reference to one of the following reference papers:
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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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
My name is added to authors list git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7772 c92efa57-630b-4861-b058-cf58834340f0
2011-05-13 15:52:55 +08:00
add reference articles to TD-DFPT README. To be checked by TDDFPT developers. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
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Turbo charging time-dependent density-functional theory with Lanczos chains
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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Authors: D. Rocca, R. Gebauer, Y. Saad, and S. Baroni
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Article Number: 154105 Published: APR 2008
add reference articles to TD-DFPT README. To be checked by TDDFPT developers. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
2011-03-28 20:46:22 +08:00
Ultrasoft pseudopotentials in time-dependent density-functional theory
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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Authors: B. Walker, and R. Gebauer
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Article Number: 164106 Published: OCT 2007
add reference articles to TD-DFPT README. To be checked by TDDFPT developers. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
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Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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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
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Electron energy loss spectroscopy (EELS):
add reference articles to TD-DFPT README. To be checked by TDDFPT developers. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
2011-03-28 20:46:22 +08:00
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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
Implementation of the turboEELS code in the TDDFPT module for calculations of the electron energy loss and inelastic X-ray scattering spectra (see I. Timrov, N. Vast, R. Gebauer, and S. Baroni, Phys. Rev. B 88, 064301 (2013)). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11454 c92efa57-630b-4861-b058-cf58834340f0
2015-03-23 21:31:01 +08:00
Source: PHYSICAL REVIEW B Volume: 88 Article Number: 064301 Published: AUG 2 2013
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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See also: PHYSICAL REVIEW B 91, 139901(E) (2015)
Bugs fixes in the turboEELS code of TDDFPT: 1) The code was not working correctly with only one k point; 2) In the case of metals the weights wk(ikk) must be used instead of wg(ikk,ibnd) in sums over k points (courtesy of Tommaso Gorni); The effect of this bug was small when small smearing was used. 3) The code was not working correctly with ultrasoft pseudopotentials, because there was a missing term in the external potential due to the augmentation part (I thank Andrea Dal Corso for helping to solve this problem!). This problem was not detected before, because I tested the code on Si and Al, which have small augmentation part, whereas Ag is a good benchmark system. To this end, I removed the example of Si with USPP and added an example of Ag with USPP. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11877 c92efa57-630b-4861-b058-cf58834340f0
2015-11-30 23:38:45 +08:00
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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
Bugs fixes in the turboEELS code of TDDFPT: 1) The code was not working correctly with only one k point; 2) In the case of metals the weights wk(ikk) must be used instead of wg(ikk,ibnd) in sums over k points (courtesy of Tommaso Gorni); The effect of this bug was small when small smearing was used. 3) The code was not working correctly with ultrasoft pseudopotentials, because there was a missing term in the external potential due to the augmentation part (I thank Andrea Dal Corso for helping to solve this problem!). This problem was not detected before, because I tested the code on Si and Al, which have small augmentation part, whereas Ag is a good benchmark system. To this end, I removed the example of Si with USPP and added an example of Ag with USPP. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11877 c92efa57-630b-4861-b058-cf58834340f0
2015-11-30 23:38:45 +08:00
Added a new reference about an application of turboEELS to bulk bismuth including the spin-orbit coupling effect git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13384 c92efa57-630b-4861-b058-cf58834340f0
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)
Improved documentation and output format of the TDDFPT codes
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
update the references for sternheimer algorithm
2020-07-29 21:12:52 +08:00
Source: PHYSICAL REVIEW B 102, 035156 (2020)
Improved documentation and output format of the TDDFPT codes
2020-07-17 15:13:14 +08:00
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
2016-09-22 01:15:48 +08:00
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Some README files as suggested by Layla git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 21:53:10 +08:00
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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.
Some README files as suggested by Layla git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
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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:
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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bin : The TDDFPT related binaries
Some README files as suggested by Layla git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
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src : The source files
Doc : The manual
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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Examples : Examples and tests. Each example has its own seperate Makefile.
Refer to the README under this subdirectory for further information.
Some README files as suggested by Layla git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 21:53:10 +08:00
tools : Various tools:
Update of README in TDDFPT git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13006 c92efa57-630b-4861-b058-cf58834340f0
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1) The postprocessing code for calculating absorption spectrum and EELS.
Some README files as suggested by Layla git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 21:53:10 +08:00
2) A script to recover reduced liouvillian in a format comprehensible to postprocessing
code from the stdout.