Molecular Binding Energies from Partition Density Functional Theory

Abstract

Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501 (2010)]. We illustrate this with the binding curves of small diatomic molecules. We find that partition energies are in all cases qualitatively similar and numerically close to actual binding energies. We discuss qualitative features of the associated partition potentials.

References in corpus (6)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Fractional spins and static correlation error in density functional theory
• Partition Density Functional Theory
• Optimized Effective Potentials in Finite Basis Sets
• Embedded density functional theory for covalently bonded and strongly interacting subsystems
• Partition theory: A very simple illustration

Cited by in corpus (16)

• Perspective on density functional theory
• The Importance of being consistent
• Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
• Inverse Kohn-Sham Density Functional Theory: Progress and Challenges
• Even-handed subsystem selection in projection-based embedding
• N-centered ensemble density-functional theory for open systems
• Fragment-based Treatment of Delocalization and Static Correlation Errors in Density-Functional Theory
• Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities
• Partition-DFT on the Water Dimer
• Embedding for bulk systems using localized atomic orbitals
• Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
• Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes
• Constructing a Non-additive Non-interacting Kinetic Energy Functional Approximation for Covalent Bonds from Exact Conditions
• Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
• Non-additive Non-interacting Kinetic Energy of Rare Gas Dimers
• Split Electrons in Partition Density Functional Theory