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NPL’s quantum capabilities for industry

Pioneering quantum technologies through precision modelling

Density functional theory (DFT) and dynamical mean field theory (DMFT) atomistic calculations and methods development

The National Physical Laboratory (NPL)'s cutting edge research in theoretical modelling and software development supports those seeking to model at the quantum and nanoscale. 

Demystifying the wonders of 2D materials  

2D materials are ultra-thin materials with exceptional properties. They hold the key to lighter, faster electronics, flexible displays, and even ultra-efficient energy harvesting. NPL's expertise in atomistic modelling allows us to decipher the intricacies of 2D materials, unlocking their potential for transformative applications.  

Harnessing the power of atomistic simulations  

Our team leverages DFT atomistic calculations, a powerful computational technique that simulates the behaviour of atoms and molecules with unparalleled accuracy. Traditional density functional theory calculations, while valuable, have limitations.  

Our team addresses these shortcomings by developing sophisticated corrections that incorporate crucial many-body effects. Leveraging the Anderson impurity model and dynamical mean field theory, we ensure the utmost precision in our simulations.  

Furthermore, we actively develop quantum electron transport algorithms, primarily within the Smeagol code, further solidifying the foundation for accurate modelling of these complex systems. NPL’s unique approach to DFT atomistic calculations means we can offer a unique insight into "electron traffic" that might otherwise be unknown.  

DFT enables critical insights into material properties such as:  

  • Binding energy: The strength of the atomic bonds within the material.  
  • Equilibrium geometry: The most stable arrangement of atoms in the material.  
  • Vibrational frequencies: How the material responds to external forces.  
  • Electronic band structure: The behaviour of electrons within the material, influencing its conductivity and other electrical properties.

This in-depth understanding empowers us to support those with an intent to:

  • Design 2D materials with tailored properties for specific applications.  
  • Optimise existing materials for enhanced performance and efficiency.  
  • Accelerate the development of next-generation technologies.  

Would you like to speak to our quantum team?

Contact our quantum team