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