Frozen density embedding with non-integer subsystems' particle numbers

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.

14 pages, 4 figures

References in corpus (5)

• Fractional charge perspective on the band-gap in density-functional theory
• Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
• Relevance of coordinate and particle-number scaling in density functional theory
• Frozen density embedding with non-integer subsystems' particle numbers
• Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes

Cited by in corpus (5)

• 'Hartree-exchange' in ensemble density functional theory: Avoiding the non-uniqueness disaster
• Kohn-Sham potentials in exact density-functional theory at non-integer electron numbers
• Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
• Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
• Frozen density embedding with non-integer subsystems' particle numbers