List of simulators

It is with excitement that I update this almost four-years-old post now. After so many years of working in computational electronics, I have finally seen all the things that I was expecting to be realised, and I expect even more to come mainly related to accelerated materials discovery and big databases.

I provide here, a list of the software (mostly open source) that I use to find all the intriguing things that a life of a scientist has. This list is mainly about electronic devices (solid state physics) from first principles, but that is not the only field where DFT has expanded it roots. There are plenty of chemistry software out there that have recently expanded their capabilities beyond anything we’ve seen in the past.

Electronic structure calculations:

• Quantum espresso
• GPAW
• Abinit
• VASP
• ONETEP

First principles electronic strcutre and/or transport and other phenomena:

• QuantumWise (DFT+current)
• NanoTCAD ViDES (Devices)
• kwant (transport, Quantum Hall effect and many others)
• Wannietools

TCAD/Device Reliability:

• Synopsys device
  • Briefly mention here that QuantumWise is now a part of Synopsys)
• Silvaco
• Minimos (Reliability)
• NanoTCAD (Radiation effects)
• FLOOPS

Detector physics:

• Geant4

Big data, machine learning and high-throuput:

• AFLOW
• AiiDA

 

Although I work in a computational group where the students get to write their own code from scratch, however, these tools provide a convenient way for applied science to be performed, in well-tested and optimized environments. Furthermore, the fact that they are open source allows us to get into the code and add new functionality, or understand it better.

This is by far the best time to be in the field.