From Quantum Mechanics to Force Fields

  • By Burcu Ozden
  • 22 November 2017

Ken Jordan and his colleague are invited to write a special topic issue in the journal of chemical physics (JCP). This work is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue of JCP includes 35 manuscripts dealing with new developments in the force field design, the force-field based simulations, and the development of electronic structure methods that are computationally fast enough to tackle problems restricted to force fields in the past. The manuscripts in this issue can be characterized as falling into the following areas: (1) potential energy surfaces from ab initio data, (2) faster electronic structure based simulation methods, (3) new approaches for including manybody polarization, (4) ion solvation, and (5) novel force field methods.

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