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
作者： Iurii Timrov , Nathalie Vast , Ralph Gebauer , Stefano Baroni
DOI: 10.1016/J.CPC.2015.05.021
关键词: Physics 、 Lanczos resampling 、 Periodic boundary conditions 、 Quantum ESPRESSO 、 Fortran 、 Hybrid functional 、 Quantum mechanics 、 Superoperator 、 Computational science 、 Relativistic quantum chemistry 、 Atomic orbital
摘要: … is a part of the Quantum ESPRESSO distribution. In … pseudopotentials, one has to solve Pauli-type linear-response KS equations for spinors and use fully relativistic pseudopotentials. …
harvard.edu
core.ac.uk
elsevier.com
sci-hub.se 
arxiv.org 参考文章(34)
Simo Huotari, Spectroscopy in the Frequency Domain Lecture Notes in Physics. ,vol. 837, pp. 15- 28 ,(2012) , 10.1007/978-3-642-23518-4_2
Winfried Schulke, Electron dynamics by inelastic X-ray scattering Oxford University Press. ,(2007)
Iurii Timrov, Ab initio study of plasmons and electron-phonon coupling in bismuth: from free-carrier absorption towards a new method for electron energy-loss spectroscopy Ecole Polytechnique X. ,(2013)
M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. (Eds.) Rubio, Fundamentals of time-dependent density functional theory Lecture Notes in Physics. ,vol. 837, pp. 1- 559 ,(2012) , 10.1007/978-3-642-23518-4
Y. Saad, Iterative Methods for Sparse Linear Systems ,(1996)
Richard M. Martin, Electronic Structure: Basic Theory and Practical Methods ,(2004)
Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso, Paolo Giannozzi, Phonons and related crystal properties from density-functional perturbation theory Reviews of Modern Physics. ,vol. 73, pp. 515- 562 ,(2001) , 10.1103/REVMODPHYS.73.515
Stefano Baroni, Ralph Gebauer, The Liouville-Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory Springer, Berlin, Heidelberg. pp. 375- 390 ,(2012) , 10.1007/978-3-642-23518-4_19
Stefano Baroni, Paolo Giannozzi, Andrea Testa, Green's-function approach to linear response in solids. Physical Review Letters. ,vol. 58, pp. 1861- 1864 ,(1987) , 10.1103/PHYSREVLETT.58.1861
Stefano Baroni, Yousef Saad, Ralph Gebauer, Dario Rocca, Turbo charging time-dependent density-functional theory with Lanczos chains. Journal of Chemical Physics. ,vol. 128, pp. 154105- 154105 ,(2008) , 10.1063/1.2899649