ERC Starting Grant · 2022
We propose comprehensive theoretical method development targeting a long-standing dilemma in molecular quantum simulations between controllable predictive power and affordable computational time. While the outstanding reliability of quantum chemistry’s gold standard model is repeatedly corroborated against experiments, its traditional form is limited to the size of an amino acid molecule. By exploiting the short-range nature of leading interaction contributions, a handful of groups, including ours, have recently extended the reach of such quantitative energy computations up to a few hundred atoms. However, these state-of-the-art models are still too demanding and are not at all equipped to…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.
← All labs at Budapest University of Technology and Economics