Efficient electrostatic in QE

Kamila Savvidi, Ludwig Ahrens-Iwers, Lucio Colombi Ciacchi, Dirk Zahn, Martin H. Müser, Robert Horst Meißner

Efficient treatment of long-range electrostatics in charge equilibration approaches

J. Chem. Phys. 162, 174108 (2025)

DOI: 10.1063/5.0255823