mirror of https://gitlab.com/QEF/q-e.git
49 lines
2.4 KiB
Markdown
49 lines
2.4 KiB
Markdown
project: KCW
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src_dir: ./src
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output_dir: ./Doc_ford
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summary: KCW is an open-source F90/MPI code which calculates spectral properties using the koopmans-compliant framework and Maximally Localized Wannier Functions.
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authors: Nicola Colonna
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Riccardo de Gennaro
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Edward Linscott
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Nicola Marzari
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predocmark: >
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docmark_alt: #
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predocmark_alt: <
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display: public
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private
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graph: true
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source: false
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#### NOTABENE To generate the automatic FORD documentation: "ford -I ../LAXlib kcw.md"
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KCW stands for "Koopmans-compliant functionals in a Wannier representation". KCW is an open-source F90/MPI
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code which calculates quasiparticle energies of finite and extended systems using
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[Koopmans-compliant functionals](https://journals.aps.org/prx/abstract/10.1103/PhysRevX.8.021051)
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and [Maximally Localized Wannier Functions](http://journals.aps.org/prb/abstract/10.1103/PhysRevB.56.12847).
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The details of this implementation are described [here](https://pubs.acs.org/doi/full/10.1021/acs.jctc.2c00161)
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(see also [here](https://arxiv.org/abs/2202.08155) for the arXiv version).
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The code consists of 3 main modules specified by the "calculation" variable in the CONTROL namelist:
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1) interface between PWscf, and Wannier90 and the KCW code (calculation="wann2kcw")
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2) calcuation of the screening coefficients (calculation="screen")
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3) calculation, interpolation and diagonalization of the KC hamiltonian (calculation = "ham")
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Finally "calulation=cc" computes the (estimated) q+G=0 contribution to the bare and screened KC corrections.
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A report on this quantities is printed on output and can be used to correct a posteriori a calculation performed
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without any corrective scheme (l_vcut=.false.)
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KCW is developed and maintained by [Nicola Colonna](https://www.psi.ch/en/lns/people/nicola-colonna), [Riccardo de Gennaro](https://people.epfl.ch/riccardo.degennaro), and [Edward Linscott](https://people.epfl.ch/edward.linscott)
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TODO list:
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1) Symmetry: at the moment no symmetry are used.
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This was primarely because W90 works on a regular mesh of k points and
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does not account for symmetry. Prob need W90 to work in the IBZ.
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2) Initialize the xc-kernel and KC response as the spin-polarized one
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also when nspin=1. This is needed to correctly define the perturbing
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potentials. At the moment we do a nspin=2 calculation from the beginning
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(not a big deal since the bottleneck is the LR calculation for which in
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any case a spin-polarized response is needed).
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