Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential
Explicit-electron force fields introduce electrons or electron pairs as semiclassical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semiclassical electrons are a drastic simplification compared to a quantum-mechanical electronic wave function, they still retain a relatively detailed electronic model compared to conventional …