Accelerating quantum capabilities through modelling
Our research is focused on the theoretical modelling of nanoscale devices and on software development for both classical high performance computing architectures and for quantum computers.
2D materials nanodevice modelling
Since 2D materials are only a few atomic layers thick, their properties strongly depend on the contacts and the environment. They can be manipulated by systematic doping and by the choice of appropriate substrates. Using density functional theory atomistic calculations we provide the theoretical support for the measured properties.
Emerging computing technologies
The increase of clock-speeds of computers has stalled due to their high power usage. At NPL, we are investigating a number of emerging low-power technologies such as the piezoelectric transistor, spin-electronic devices and quantum computers. We provide theoretical device design to our industrial project partners by means of both finite elements and atomistic simulations.
Atomistic simulation software and algorithms
Standard density functional theory calculations suffer from a number of limitations, which often lead to erroneous predictions. For example, incorrect values for the charge transfer between dopants and a semiconductor or 2D material. Here we develop corrections that include the required many-body effects in terms of the Anderson impurity model and of the dynamical mean field theory. We also develop quantum electron transport algorithms, which are mainly implemented in the Smeagol code.
Quantum computing software and algorithms
Quantum algorithms are inherently probabilistic in nature and require statistical sampling. We calculate the error bars on the results of quantum computing software and the related uncertainties resulting from fluctuations in the functionality of the hardware or due to approximations in the algorithms. Providing confidence and clear operation windows for quantum software is critical for its wide uptake in industry and SMEs.