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gpaw
gpaw
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2355bf06
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2355bf06
authored
Jun 25, 2015
by
kuismam
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Add some theory
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doc/documentation/tddft/lcaotddft.rst
doc/documentation/tddft/lcaotddft.rst
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doc/documentation/tddft/lcaotddft.rst
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2355bf06
.. _lcaotddft:
================================
Time-propagation TDDFT with LCAO
================================
**Work in progress!!!!!!!!!!**
=========================================
Time-propagation TDDFT with LCAO : Theory
=========================================
This page documents the use of time-propagation TDDFT in :ref:`LCAO
mode <lcao>`. The implementation is described in [#Kuisma2015]_.
Real time propagation of LCAO-functions
=======================================
In real time LCAO-TDDFT approach, the time-dependent wave functions are represented using localized basis sets as
.. math::
\tilde{\Psi(\mathbf{r},t)} = \sum_{\mu} C_{\mu i}(t) \tilde{\phi}(\mathbf{r}-\mathbf{R}^\mu)}.
The TD-Kohn-Sham equation in PAW formalism can be written as
.. math::
\left[ \widehat T^\dagger \left( -i \frac{{\rm d}}{{\rm d}t} + \hat H_{\rm KS}(t) \right) \widehat T \right] \tilde{\Psi(\mathbf{r},t)} = 0.
Using these equations, following matrix equation can be derived for LCAO wave function coefficients
.. math::
{\rm i}\mathbf{S} \frac{{\rm d}\mathbf{C}(t)}{{\rm d}t} = \mathbf{H}(t) \mathbf{C}(t).
In current implementation in GPAW, C, S and H are full matrices, which are parellelized using ScaLAPACK.
Currently semi implicit Crank-Nicholson method (SICN) is used to propagate wave functions. For wave functions at time t,
one propagates the system forward using H(t) and solving a linear equation
.. math::
\left( \mathbf{S} + i H(t) dt / 2 \right) C'(t+dt) = \left( S - i H(t) dt / 2 \right) C(t)
Using the predicted wave functions at C'(t+dt), the Hamiltonian H'(t+dt) is calculated and the
Hamiltonian at middle of the time step is estimated as
.. math::
H(t+dt/2) = (H(t) + H'(t+dt)) / 2
With the improved Hamiltonian, have functions are again propagated from t to t+dt
\left( \mathbf{S} + i H(t+dt/2) dt / 2 \right) C(t+dt) = \left( S - i H(t+dt/2) dt / 2 \right) C(t)
T
ODO: after which version the code works?
T
his procedure is repeated using time step of 5-40as and for 500-2000 times to obtain time evolution of electrons.
Usage
=====
========================================
Time-propagation TDDFT with LCAO : Usage
========================================
Create LCAOTDDFT object like a GPAW calculator::
>>> from gpaw.lcaotddft import LCAOTDDFT
>>> td_calc = LCAOTDDFT(setups={'Na':'1'}, basis='1.dzp', xc='
old
LDA', h=0.3, nbands=1,
>>> td_calc = LCAOTDDFT(setups={'Na':'1'}, basis='1.dzp', xc='LDA', h=0.3, nbands=1,
convergence={'density':1e-7},
poissonsolver=PoissonSolver(eps=1e-20, remove_moment=1+3+5))
...
...
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