Patching the Exchange-Correlation Potential in Density Functional Theory.

  • Chen Fei Huang
  • Published 2016 in Journal of chemical theory and computation


A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement… (More)
DOI: 10.1021/acs.jctc.6b00051