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