Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

Iurii Timrov; Nathalie Vast; Ralph Gebauer; Stefano Baroni

doi:10.1103/physrevb.88.064301

Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

Physical Review B ◽

10.1103/physrevb.88.064301 ◽

2013 ◽

Vol 88 (6) ◽

Cited By ~ 17

Author(s):

Iurii Timrov ◽

Nathalie Vast ◽

Ralph Gebauer ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Cross Sections ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

X Ray Scattering ◽

Density Functional Perturbation Theory ◽

Scattering Cross Sections ◽

Electron Energy Loss ◽

Dependent Density

Download Full-text

Erratum: Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory [Phys. Rev. B88, 064301 (2013)]

Physical Review B ◽

10.1103/physrevb.91.139901 ◽

2015 ◽

Vol 91 (13) ◽

Cited By ~ 4

Author(s):

Iurii Timrov ◽

Nathalie Vast ◽

Ralph Gebauer ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Cross Sections ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

X Ray Scattering ◽

Density Functional Perturbation Theory ◽

Scattering Cross Sections ◽

Electron Energy Loss ◽

Dependent Density

Download Full-text

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

Computer Physics Communications ◽

10.1016/j.cpc.2015.05.021 ◽

2015 ◽

Vol 196 ◽

pp. 460-469 ◽

Cited By ~ 19

Author(s):

Iurii Timrov ◽

Nathalie Vast ◽

Ralph Gebauer ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Energy Loss ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

X Ray Scattering ◽

Density Functional Perturbation Theory ◽

Scattering Spectra ◽

Electron Energy Loss ◽

Dependent Density

Download Full-text

Large-scaleab initiocalculations of Raman scattering spectra within time-dependent density functional perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.5038112 ◽

2018 ◽

Vol 148 (24) ◽

pp. 244103 ◽

Cited By ~ 2

Author(s):

Xu Zhang

Keyword(s):

Perturbation Theory ◽

Raman Scattering ◽

Density Functional ◽

Time Dependent ◽

Density Functional Perturbation Theory ◽

Scattering Spectra ◽

Raman Scattering Spectra ◽

Dependent Density

Download Full-text

turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

Computer Physics Communications ◽

10.1016/j.cpc.2011.04.020 ◽

2011 ◽

Vol 182 (8) ◽

pp. 1744-1754 ◽

Cited By ~ 80

Author(s):

Osman Barış Malcıoğlu ◽

Ralph Gebauer ◽

Dario Rocca ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Time Dependent ◽

Molecular Spectra ◽

Density Functional Perturbation Theory ◽

Dependent Density

Download Full-text

Nonadiabatic couplings from time-dependent density functional theory: Formulation by the Kohn-Sham derivative matrix within density functional perturbation theory

Physical Review B ◽

10.1103/physrevb.87.035421 ◽

2013 ◽

Vol 87 (3) ◽

Cited By ~ 6

Author(s):

Chunping Hu ◽

Takayuki Tsukagoshi ◽

Osamu Sugino ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Theory Formulation ◽

Density Functional Perturbation Theory ◽

Derivative Matrix ◽

Dependent Density

Download Full-text

Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy

Physical Review Letters ◽

10.1103/physrevlett.96.113001 ◽

2006 ◽

Vol 96 (11) ◽

Cited By ~ 116

Author(s):

Brent Walker ◽

A. Marco Saitta ◽

Ralph Gebauer ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Optical Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Efficient Approach ◽

Density Functional Perturbation Theory ◽

Dependent Density

Download Full-text

The Liouville-Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory

Fundamentals of Time-Dependent Density Functional Theory - Lecture Notes in Physics ◽

10.1007/978-3-642-23518-4_19 ◽

2012 ◽

pp. 375-390 ◽

Cited By ~ 5

Author(s):

Stefano Baroni ◽

Ralph Gebauer

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Perturbation Theory ◽

Dependent Density

Download Full-text

Spin dynamics from time-dependent density functional perturbation theory

The European Physical Journal B ◽

10.1140/epjb/e2018-90247-9 ◽

2018 ◽

Vol 91 (10) ◽

Cited By ~ 8

Author(s):

Tommaso Gorni ◽

Iurii Timrov ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Spin Dynamics ◽

Time Dependent ◽

Density Functional Perturbation Theory ◽

Dependent Density

Download Full-text

Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00144 ◽

2021 ◽

Author(s):

Daniel R. Nascimento ◽

Elisa Biasin ◽

Benjamin I. Poulter ◽

Munira Khalil ◽

Dimosthenis Sokaras ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Scattering ◽

Theory Framework ◽

Dependent Density

Download Full-text

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

The Journal of Chemical Physics ◽

10.1063/1.3503594 ◽

2010 ◽

Vol 133 (17) ◽

pp. 174111 ◽

Cited By ~ 15

Author(s):

Arto Sakko ◽

Angel Rubio ◽

Mikko Hakala ◽

Keijo Hämäläinen

Keyword(s):

Density Functional ◽

Functional Approach ◽

Time Dependent ◽

X Ray ◽

X Ray Scattering ◽

Scattering Spectra ◽

Dependent Density ◽

Ray Scattering

Download Full-text