Density Functional Theory (DFT) Computation

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure of many body systems, in particular molecules. DFT is among the most popular and versatile methods available in condensed matter physics, computational physics, and computational chemistry.

Geometric Configuration

Bond length, bond angle, lattice parameters, stable configuration, surface reconstruction, defects, vacancies, active sites, etc.

Electronic Properties

HOMO/LUMO , energy band structure, conduction band, valence band position, DOS, electron cloud density, carrier mobility, Fermi level, etc.

Instructions for Ordering

  • Discuss one by one according to the system and properties you need to calculate.
  • In order to better get the results you expect, please describe the system and intermediate process you need to calculate in detail (may be conjecture), and provide relevant literature.
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