Abstract
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.
Original language | English (US) |
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Pages (from-to) | 3531-3539 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 8 |
DOIs | |
State | Published - Aug 22 2001 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry