Frozen density embedding with non-integer subsystems' particle numbers

J Chem Phys. 2014 Mar 21;140(11):114101. doi: 10.1063/1.4868033.

Abstract

We extend the frozen density embedding theory to non-integer subsystems' particles numbers. Different features of this formulation are discussed, with special concern for approximate embedding calculations. In particular, we highlight the relation between the non-integer particle-number partition scheme and the resulting embedding errors. Finally, we provide a discussion of the implications of the present theory for the derivative discontinuity issue and the calculation of chemical reactivity descriptors.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Quantum Theory*