/usr/share/doc/abinit-doc/presentation/features2.tex is in abinit-doc 5.3.4.dfsg-3build2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 | \newpage
\section*{
\vskip 1em
ABINIT : 6. MANY CAPABILITIES (II)}
\vskip 0.5em
\parbox{0.85\linewidth}{
\Large{
\begin{itemize}
\item
{\black{~}}{\green responses} to atomic displacements (even at non-zero wavevectors,
without need of supercells !)
and to homogeneous electric fields,
within Density-Functional Perturbation Theory:
dielectric tensor, Born effective charges,
dynamical matrices at any wavevector, phonon frequencies, force constants
phonon density of states, thermodynamic properties in the quasi-harmonic approximation
\item
{\black{~}}{\green responses to strain perturbations}: elastic constants, piezoelectric coefficients.
\item
{\black{~}}{\green non-linear responses} thanks to the 2n+1 theorem of perturbation theory :
at present, electro-optic coefficients, Raman cross-sections.
\item
{\black{~}} susceptibility matrix by sum over states
\item
{\black{~}}{\green excited states} of atoms and molecules within Time Dependent-DFT or Delta SCF
\item
{\black{~}} frequency-dependent conductivity in the RPA (Kubo-Greenwood)
\item
{\black{~}}{\green exact exchange and RPA+} calculation of total energies
(one k-point, post-LDA or post-GGA, not yet available for spin-polarized systems or spinor wavefunctions)
\item
{\black{~}}{\green GW calculation of excited states}, {\red soon available for
spin-polarized systems}, not yet available for spinor wavefunctions
\item
{\black{~}}{\green MPI parallelisation} of ground-state and response-function calculations over k-points,
spins and bands, {\green MPI parallelisation} of FFT grid and planewave operations
\end{itemize}
}}
|