The large-scale quantum computers that will become available in the future will afford the use of extremely accurate quantum chemical models, meaning that new investigations into the basis set error become necessary to ensure that it does not dominate the total error in the calculation. The problems with basis set error can be controllably removed with fully numerical methods, thus allowing one to reap the full benefits of quantum computers. The aim of the project is to develop new computational approaches and new open source software to allow the use of fully numerical methods in quantum chemistry, both on present-day digital computers as well as on future large-scale quantum computers.

2022

2027