IIITH researchers devise novel way to perform quantum chemistry calculations

The new method helps to predict the molecular properties and model chemical reactions.

Utkarsh Azad, a dual degree research student at the International Institute of Information Technology, Hyderabad (IIITH), under the guidance of Harjinder Singh attempted to showcase the abilities of NISQ (Noisy Intermediate-scale Quantum) device - the current generation of quantum computers that use the properties of quantum physics to perform calculations, outperforming traditional machines such as laptops and other - for doing quantum chemistry calculations. 

What are quantum chemistry calculations? 

Quantum chemistry is the application of quantum mechanical principles and equations to the study of molecules and quantum chemical calculations allow us to accurately predict the structures of molecules and the spectroscopic behaviour of atoms and molecules. 

Utkarsh, a student of the Centre for Computational Natural Sciences and Bioinformatics (CCNSB), IIITH, said modelling chemical reactions on classical computers required approximations because they could not exactly calculate quantum behaviour of more than just a couple of electrons. 

“The computations are too large and time-consuming and each simplification reduces the overall accuracy of the calculations, thereby limiting their usefulness. Whereas quantum computing works differently, through phenomena known as entanglement, we are able to describe electron-electron interactions without approximations,” he said and added that quantum computing enabled us to model nature as it was, without any simplifications. 

The research titled ‘Quantum Chemistry Calculations Using Energy Derivatives on Quantum Computers’ was recently featured in the ‘NISQ Computing Newsletter’ by the USRA Research Institute for Advanced Computer Science. 

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