Gallery

Moving energy-slice of an InSe/Gr heterostructure

Below are examples of NGWFs produced by ONETEP for a variety of simple systems.

Ethyne
Benzene
Diborane
Water Dimer


Ethyne

The bonding in ethyne was simulated correctly, with double pi bonds. Examples comparing initial with optimised NGWFs produced by ONETEP are shown.

Computational details:

  • Single molecule in a 20.0 a0 box.
  • Kernel Cutoff: ∞
  • Plane Wave Energy Cutoff: 400.0 eV
  • H: 4.0a0
  • C: 7.0a0
Hydrogen Atom:
InitialOptimised
Carbon Atom:
InitialOptimised

Benzene

Computational details:

  • Single molecule in a 30.0 a0 box.
  • Kernel Cutoff: ∞
  • Plane Wave Energy Cutoff: 400.0 eV
  • H: 4.0a0
  • C: 7.0a0
Hydrogen Atom:
 
Carbon Atom:

Diborane

Diborane is an interesting molecule because of the unusual three-centre, two-electron bonds between the Boron atoms and the bridging Hydrogen atoms. ONETEP was able to simulate Diborane, with good energy convergence.

Computational details:

  • Single molecule in a 30.0 a0 box.
  • Kernel Cutoff: ∞
  • Plane Wave Energy Cutoff: 600.0 eV
Hydrogen Atoms:
Boron Atom:

Water Dimer

The water dimer is interesting because it is the simplest system involving a hydrogen bond. As shown here, ONETEP simulated a hydrogen bond satisfactorily as one was formed by means of a BFGS geometry optimisation.

Computational details:

  • BFGS geometry optimisation of a single dimer in a 40.0 a0 box.
  • Kernel Cutoff: ∞
  • Plane Wave Energy Cutoff: 1000.0 eV
Hydrogen Atom:
Oxygen Atom:
Page last modified on January 28, 2020, at 01:56 PM