Partition Density Functional Theory

Abstract

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.

Revised version. 5 pages, 3 figures

References in corpus (4)

• Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach
• Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model
• Partition theory: A very simple illustration
• Charge Transfer in Partition Theory

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• Molecular Binding Energies from Partition Density Functional Theory
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• Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory
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• Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
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• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
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• Quantum System Partitioning at the Single-Particle Level
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• Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo
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• Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
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• Embedding quantum statistical excitations in a classical force field
• Absolutely Localized Projection-Based Embedding for Excited States
• Stretching bonds in Density Functional Theory without artificial symmetry breaking
• A Projection-based Reduced-order Method for Electron Transport Problems with Long-range Interactions
• An Adaptive Multiscale Approach for Electronic Structure Methods