The quantum mechanical SPM simulator: DFTB

In this page, we introduce to you a simulation mode of the DFTB, the KPFM mode.
We link items representing various examples of calculations with the DFTB to other web pages below.
Following these links and jumping into the other web pages, you can obtain a movie file and documents that explain how to use the software.
Using a sophisticated Graphical User Interface, you can freely edit the project file, in which various input parameters for the calculation are described.
We prepare a link to a web page where how to prepare structural data of the tips and the sample materials are explained.
Using these contents in an effective manner, you can learn how to use the DFTB.

KPFM mode

You can simulate a local contact potential difference image on Kelvin Probe Force Microscopy (KPFM).
You can examine physical properties of both organic and non-organic compounds as sample materials.
The DFTB solver can simulate compounds consisting of the following 69 kinds of elements at a maximum, so that you can simulate almost all organic and non-organic compounds as sample materials actually:
H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Cs, La, Ce, Ba, Gd, Tb, Dy, Ho, Er, Tm, Yb, W, Re, Ir, Pt, Au, Hg, Pb, Bi, U

Examples: please choose an example that helps you to perform your task from the following list:

Simulating an LCPD image of the surface of Si(001) where a nitrogen atom is doped

Simulating an LCPD image of the surface of TiO2(110)

[How to prepare structural data of the tips and the sample materials]

SetModel, ChemSketch: software for generating structural data of the tips and the sample materials

We describe details of the structural data of the tips and the samples in this web page.

Documents

• We describe examples of simulations of the KPFM mode with the DFTB in the tutorial.
• We describe details of how to set parameters of simulations for the DFTB in the reference manual.
• We explain details of technical issues about simulations with the KPFM mode of the DFTB on page 143 and page 149 in the guidebook.

If you cannot find an example that you want to perform from the above list, please contact us by e-mail.
When you send an e-mail to us, a string of characters is put into a subject of the e-mail automatically.
This string tells us at which stage of the simulation you have a trouble.

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