Modern Semiempirical Electronic Structure Methods

Semiempirical electronic structure methods drastically approximate or neglect interactions and are among the fastest quantum chemical approaches. They encompass tight-binding methods used by the condensed matter physicists and semiempirical molecular orbital methods used by the quantum chemists to solve problems that are difficult to treat with less approximate methods. The accuracy and generalizability of the semiempirical methods are continuously improving, more recently with machine learning. The aim of this Special Topic Issue is to capture the status and encourage an exchange of ideas in this exciting research area between quantum chemists, condensed matter physicists, biophysical chemists, and materials scientists.

Guest Editors: Stefan Grimme, Benjamin Hourahine, Pavlo O. Dral, with JCP Editors David Manolopoulos, Michele Ceriotti, David Sherrill, and Angelos Michaelides