Choosing a type of a sample material

Data processing

Characteristic length

Classical theory or quantum theory?

Geometry optimizing or molecular dynamics?

Finishing the solver selection

SPM simulator: organic compounds (01)

In this page, you choose between the method of the classical theory and the method of the quantum theory for numerical simulations.
If you choose the method of the classical theory, you can perform simulations with considering classical force fields caused by molecules and Newton's equations of motion for atoms.
If you choose the method of the quantum theory, you can perform simulations with considering quantum mechanical effects between atoms in molecules.

Which method do you prefer, the method of the classical theory or the method of the quantum theory?

The simulation of the classical theory	You can perform simulations according to the classical mechanical theory. Estimating the molecular configuration that is stabel with respect to the total energy, you can optimize the structure of molecules and obtain their AFM image. Solving Newton's equations of motion for all atoms in molecules with the molecular dynamics numerically, you can examine deformation of molecular structures and obtain their AFM image.
The simulation of the quantum theory	You can perform simulations according to the quantum mechanical theory. You can perform simulations according to the density functional based tight binding method. You can obtain simulation results more rapidly compared with the first-principles calculation.

If you cannot find a simulation 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.