Commit 2cfad6c4 authored by Christoph Friedrich's avatar Christoph Friedrich

Selected publications added.

parent 1066bffd
......@@ -82,9 +82,11 @@ Spex reads wavefunctions and energies as a first step. In general, these have to
-----------------
(*) Another possibility to reduce the memory consumption is to reconfigure (and recompile) the code with the option ``--enable-load`` (or recompile with the flag ``-DLOAD`` in the Makefile). With this option, Spex stores the wavefunctions in memory only temporarily and rereads them from harddisc whenever they are needed. Obviously, this requires a fast harddisc and network connection. The HDF5 library is used for the data transfer. There is no possibility to set the option in the input file because it strongly affects the way the wavefunction data is handled in the code.
.. _RESTART:
RESTART
--------
This is an important keyword. It enables (a) continuing a calculation that has, for some reason, stopped or crashed and (b) reusing data of a previous calculation. If specified, Spex will store intermediate results in a file or read them if the particular data is already present in the file. Even if ``RESTART`` was not specified in the first run, Spex might still be able to reuse data from a previous run with ``RESTART 2``. (This option usually gives less freedom for a change of parameters. ``RESTART 1`` and ``RESTART`` are equivalent.) It depends on the particular job definition whether ``RESTART`` and/or ``RESTART 2`` are available and how they work. See below for details.
This is an important keyword. It enables (a) continuing a calculation that has, for some reason, stopped or crashed and (b) reusing data of a previous calculation. If specified, Spex will store intermediate results in a file or read them if the particular data is already present in the file. Even if ``RESTART`` was not specified in the first run, Spex might still be able to reuse data from a previous run with ``RESTART 2``. (This option usually gives less freedom for a change of parameters.) It depends on the particular job definition whether ``RESTART`` and/or ``RESTART 2`` are available and how they work. See below for details.
.. list-table:: Examples
:widths: 18 100
......
......@@ -35,5 +35,7 @@ If you use Spex for your research, please cite the following work:
parallelized_version
spex_and_fleur
spex_faq
references
.. _references:
=====================
Selected publications
=====================
C. Friedrich, S. Blügel, and A. Schindlmayr,
"Efficient implementation of the `GW` approximation within the
all-electron FLAPW method", Phys. Rev. B 81, 125102 (2010).
C. Friedrich, A. Schindlmayr, and S. Blügel,
"Efficient calculation of the Coulomb matrix and its expansion
around k=0 within the FLAPW method", Comput. Phys. Commun. 180,
347 (2009).
C. Friedrich, M. C. Müller, and S. Blügel, "Band
convergence and linearization error correction of all-electron `GW`
calculations: The extreme case of zinc oxide", Phys. Rev. B 83,
081101 (2011); 84, 039906(E) (2011).
C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel,
and A. Schindlmayr, "Hybrid functionals and `GW` approximation
in the FLAPW method", J. Phys.: Condens. Matter 24, 293201 (2012).
E. Sasioglu, C. Friedrich, and S. Blügel, "Effective
Coulomb interaction in transition metals from constrained random-phase
approximation", Phys. Rev. B 83, 121101(R) (2011).
T. O. Wehling, E. Sasioglu, C. Friedrich, A. I.
Lichtenstein, M. I. Katsnelson, and S. Blügel, "Strength of effective
Coulomb interactions in graphene and graphite", Phys. Rev. Lett.
106, 236805 (2011).
E. Sasioglu, C. Friedrich, and S. Blügel, "Strength
of the effective Coulomb interaction at metal and insulator surface",
Phys. Rev. Lett. 109, 146401 (2012).
M. Betzinger, C. Friedrich, and S. Blügel, "Hybrid
functionals within the all-electron FLAPW method: Implementation and
applications of PBE0", Phys. Rev. B 81, 195117 (2010).
M. Betzinger, C. Friedrich, S. Blügel, and A.
Görling, "Local exact exchange potentials within the all-electron
FLAPW method and a comparison with pseudopotential results", Phys.
Rev. B 83, 045105 (2011).
M. Schlipf, M. Betzinger, C. Friedrich, M. Lezaic,
and S. Blügel, "Implementation of a screened hybrid functional
within the FLAPW method and its application to GdN", Phys. Rev.
B 84, 125142 (2011).
I. Aguilera, C. Friedrich, and S. Blügel, "Electronic
phase transitions of bismuth under strain from relativistic self-consistent
`GW` calculations", Phys. Rev. B 91, 125129 (2015).
E. Sasioglu, A. Schindlmayr, C. Friedrich, F.
Freimuth, and S. Blügel, "Wannier-function approach to spin excitations
in solids", Phys. Rev. B 81, 054434 (2010).
C. Friedrich, E. Sasioglu, M. Müller, A. Schindlmayr,
and S. Blügel, "Spin excitations in solids from many-body perturbation
theory", Top. Curr. Chem. 347, 259-301 (2014).
C. Friedrich, M. C. T. D. Müller, and S. Blügel,
"Many-body spin excitations in ferromagnets from first principles"
in Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling,
edited by S. Yip and W. Andreoni (Springer Berlin Heidelberg, 2018).
M. C. T. D. Müller, C. Friedrich, and S. Blügel,
"Acoustic magnons in the long-wavelength limit: Investigating
the Goldstone violation in many-body perturbation theory", Phys.
Rev. B 94, 064433 (2016).
M. C. T. D. Müller, C. Friedrich, and S. Blügel, "Electron-magnon scattering
in elementary ferromagnets from first principles: lifetime broadening
and band anomalies", accepted for publication in Phys. Rev. B.
C. Friedrich,"Tetrahedron integration method
for strongly varying functions: Application to the `GT` self-energy",
submitted to Phys. Rev. B.
R. Sakuma, C. Friedrich, T. Miyake, S. Blügel,
and F. Aryasetiawan, "`GW` calculations with spin-orbit coupling:
application to Hg chalcogenides", Phys. Rev. B 84, 085144 (2011).
I. Aguilera, C. Friedrich, G. Bihlmayer, and
S. Blügel, "`GW` study of topological insulators Bi2Se3, Bi2Te3,
and Sb2Te3: beyond the perturbative one-shot approach", Phys. Rev.
B 88, 045206 (2013).
I. Aguilera, C. Friedrich, and S. Blügel, "Spin-orbit
coupling in quasiparticle studies of topological insulators", Phys.
Rev. B 88, 165136 (2013).
I. Nechaev, I. Aguilera, C. Friedrich, E. V. Chulkov,
and S. Blügel, "Many-Body Effects in the Electronic Structure
of Topological Insulators" in Topological Insulators: Fundamentals
and Perspectives, ed. Frank Ortmann, Stephan Roche, Sergio O. Valenzuela
ISBN: 978-3-527-33702-6 (Wiley 2015).
M. Betzinger, C. Friedrich, S. Blügel, and A.
Görling, "Precise response functions in all-electron methods:
Application to the optimized-effective-potential approach", Phys.
Rev. B 85, 245124 (2012).
M. Betzinger, C. Friedrich, and S. Blügel, "Precise
response functions in all-electron methods: Generalization to nonspherical
perturbations and application to NiO", Phys. Rev. B 88, 075130 (2013).
M. Betzinger, C. Friedrich, A. Görling, and
Stefan Blügel, "Precise all-electron dynamical response functions:
Application to COHSEX and the RPA correlation energy", Phys. Rev.
B 92, 245101 (2015).
......@@ -92,7 +92,7 @@ The columns are
The two *GW* values for the quasiparticle energy follow two common methods to approximately solve the quasiparticle equation
.. math::
\left\{-\frac{\nabla}{2}+v^\mathrm{ext}(\mathbf{r})+v^\mathrm{H}(\mathbf{r})\right\}\psi_{\mathbf{k}n}(\mathbf{r})+\int \Sigma^\mathrm{xc}(\mathbf{r},\mathbf{r}';E_{\mathbf{k}n})\psi_{\mathbf{k}n}(\mathbf{r}')d^3 r=E_{\mathbf{k}n}\psi_{\mathbf{k}n}(\mathbf{r})
\left\{-\frac{\nabla}{2}+v^\mathrm{ext}(\mathbf{r})+v^\mathrm{H}(\mathbf{r})\right\}\psi_{\mathbf{k}n}(\mathbf{r})+\int \Sigma^\mathrm{xc}(\mathbf{r},\mathbf{r}';E_{\mathbf{k}n})\psi_{\mathbf{k}n}(\mathbf{r}')d^3 r'=E_{\mathbf{k}n}\psi_{\mathbf{k}n}(\mathbf{r})
:label: qpeq
where :math:`{v^\mathrm{ext}}`, :math:`{v^\mathrm{H}}`, :math:`{\Sigma^\mathrm{xc}}`,
......@@ -436,7 +436,7 @@ For that, the keyword ``VXC`` in section ``SENERGY`` can take the arguments ``CA
RESTART
---------
Spex can reuse data from a previous *GW* run that has finished successfully, crashed, or has been stopped by the user.
Spex can reuse data from a previous *GW* run that has finished successfully, crashed, or has been stopped by the user. (See :numref:`RESTART` for more details.)
A *GW* calculation consists mainly of a loop over the irreducible k points. For each k point, Spex (a) calculates the matrix :math:`W(\mathbf{k})` and (b) updates the self-energy matrix (or expectation values) :math:`{\Sigma^\mathrm{xc}}` with the contribution of the current k point (and its symmetry-equivalent k points). After completion of step (b), the current self-energy is always written to the (binary) files "spex.sigx" and "spex.sigc". If the ``RESTART`` option is specified (independently of its argument), Spex also writes the matrix :math:`W(\mathbf{k})` (in addition to some other data) to the (HDF5) file "spex.cor" unless it is already present in that file. If it is present, the corresponding data is read instead of being calculated. In this way, the keyword ``RESTART`` enables reusage of the calculated :math:`W(\mathbf{k})` from a previous run. The matrix :math:`W(\mathbf{k})` does not depend on the k points and band indices defined after ``JOB``. So, these parameters can be changed before a run with ``RESTART``, in which the *W* data is then reused.
For example, band structures can be calculated efficiently in this way (:numref:`GWbandstr`).
Especially for long calculations, it is recommended to use the ``RESTART`` option.
......@@ -1079,7 +1079,7 @@ RESTART
Since ``SCREENW`` calculations can be quite costly, the keyword ``RESTART`` enables a restart of a calculation that has stopped before
finishing. The usage is similar to *GW* calculations (:numref:`RESTART_GW`). The file "spex.cor" contains the (fully or partially) screened
interaction for each (completed) k point, and the file "spex.wcou" holds the last update of the projected interaction matrix.
The logical table is similar to :numref:`RESTART_GW`.
The logical table is similar to :numref:`RESTART_GW`. (See :numref:`RESTART` for more details.)
.. list-table::
:widths: 30 30 30
......
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