Open-Source Quantum Simulation Software Models Multi-Billions of Atomic Orbitals
KITE code could power new quantum developments
+ A research collaboration led by the University of York’s Department of Physics has created open-source software to assist in the creation of quantum materials which could in turn vastly increase the world’s computing power.
+ Throughout the world the increased use of data centres and cloud computing are consuming growing amounts of energy—quantum materials could help tackle this problem, say the researchers.
“KITE’s capability to deal with multi-billions of atomic orbitals, which to our knowledge is unprecedented in any area of quantum science, has the potential to unlock new frontiers in condensed matter physics and computational modelling of materials.”
+ Computational modelling has now taken a ‘quantum leap’ forward with the announcement of the Quantum KITE initiative, a suite of open-source computer codes developed by researchers in Brazil, the EU and the University of York. KITE is capable of simulating realistic materials with unprecedented numbers of atoms, making it ideally suited to create and optimise quantum materials for a variety of energy and computing applications.
+ This open-source software is our commitment to help removing barriers to realistic quantum simulations and to promote an open science culture. Our code has several innovations, including ‘disorder cell’ approach to simulate imperfections within periodic arrangements of atoms and an efficient scheme for dealing with RAM intensive calculations that can be useful to other scientific communities and industry.”
Source: Phys.org. University of York, KITE code could power new quantum developments…
Content may have been edited for style and clarity.