Example: Time-dependent DFT calculations for hydrogen chain

Download H_chain.run

The input for a one-dimensional system is no different from that for a three-dimensional system. No tests have been performed on two-dimensional systems yet in combination with the TDDFT code. It is therefore not expected to work. Besides the number of frequencies, and the beginning and end frequency of the frequency range, the RESPONSE block also contains stricter than default convergence criteria (cnvi and cnvj) for the fit coefficients describing the density change.

...

$ADFBIN/band << eor
DefaultsConvention pre2014

Title H2-chain

ACCURACY 5
KSPACE 3

DEPENDENCY BASIS 1e-10

RESPONSE
   nfreq  10
   strtfr 0d0
   endfr  15d-3
   cnvi   1d-5
   cnvj   1d-5
END

DEFINE
   HX = 4.5
END

LATTICE
   HX
END

ATOMS
   H    1.0  0.001 0.0
   H   -1.0 -0.001 0.0
END

END INPUT
eor

The output for this calculation will give rise to a table like the following one:

=================================================================
==         Frequency         ===       Polarizability(xx)      ==
==     a.u.   ==      e.V.   ===        Re    ==        Im     ==
=================================================================
   0.166667E-02   0.453512E-01    127.119        0.00000
   0.333333E-02   0.907023E-01    127.201        0.00000
   0.500000E-02   0.136054        127.338        0.00000
   0.666667E-02   0.181405        127.530        0.00000
   0.833333E-02   0.226756        127.778        0.00000
   0.100000E-01   0.272107        128.083        0.00000
   0.116667E-01   0.317458        128.446        0.00000
   0.133333E-01   0.362809        128.868        0.00000
   0.150000E-01   0.408161        129.351        0.00000
=================================================================
==         Frequency         ===            Chi_JJ (xx)        ==
==     a.u.   ==      e.V.   ===        Re    ==        Im     ==
=================================================================
    0.00000        0.00000       -2.74118        0.00000
   0.166667E-02   0.453512E-01   -2.74153        0.00000
   0.333333E-02   0.907023E-01   -2.74259        0.00000
   0.500000E-02   0.136054       -2.74436        0.00000
   0.666667E-02   0.181405       -2.74685        0.00000
   0.833333E-02   0.226756       -2.75005        0.00000
   0.100000E-01   0.272107       -2.75399        0.00000
   0.116667E-01   0.317458       -2.75866        0.00000
   0.133333E-01   0.362809       -2.76409        0.00000
   0.150000E-01   0.408161       -2.77028        0.00000
=================================================================