Split electrons in partition density functional theory

• Published in: The Journal of chemical physics Vol. 156; no. 22; pp. 224113 - 224123
• Main Authors: Zhang, Kui, Wasserman, Adam
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 14.06.2022
• Subjects: Charge transfer; Density functional theory; Diatomic molecules; Dipole moments; Electronegativity; Electrons; Fragments; Integers; Populations; Upper bounds

Partition density functional theory is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To perform this minimization, we study a two-stage procedure in which...