New work from the creators of AlphaFold pushes the frontiers of Density Functional Theory
Recent advances in computational chemistry have modeled non-covalent chemical interactions like protein folding with increasing accuracy [1]. But for chemical reactions that involve bond-breaking and bond-forming, modeling is still inaccurate and computationally expensive. For chemical bonds, density-functional theory (DFT) is a field of study seeking to find a “functional” that accurately maps the electron density […]