Quantum computation/ simulation of atomic and molecular systems will enable us to carry out extremely time-consuming calculations in a significantly lower amount of time, thereby promising future applications in topics such as drug design.
- Atomic and molecular calculations are known to be notoriously difficult in not only their theoretical complexity, but very importantly in terms of the tremendous computational resources that they demand.
- Such computations on heavy atoms and molecules can, in principle, take years to complete, even if we are given significant memory and storage.
- Quantum computing/ simulation promises a way out, by allowing for enormous speed-up when compared to their classical counterparts. In fact, quantum chemistry on quantum computers has been identified as a killer application of quantum science and technology.
- At CQuERE, we have begun carrying out such calculations within the framework of quantum simulation on atomic systems, as well as on problems that are relevant to the ultracold physics sector.
- In the near-term, we aim to work on novel aspects of such calculations within the framework of the Variational Quantum Eigensolver (VQE) algorithm, as well as the Phase Estimation Algorithm (PEA). We also intend to run such calculations on available quantum devices.
- In the long-term, when CQuERE has its own quantum devices, we can integrate our home-grown algorithms and programs with our machines to extend the applications to ambitious and outstanding problems such as drug design.