A new method that greatly increases the efficiency of mixed ab initio/empirical model descriptions of chemical systems treated using GGA-DFT electronic structure theory and a plane-wave basis set was designed. The new technique was validated on analytically solvable model as well as realistic systems including a mixed ab initio/empirical model of liquid water and the human carbonic anhydrase II enzyme, solvated in a bath of empirical model water molecules.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry