Density Functional Theory with Spatial-Symmetry Breaking and Configuration Mixing

Abstract

This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object. The latter can in turn be factorized as the product of the square of a collective wave function and a normalized collective-coordinate-dependent density. Energy minimization translates into a set of coupled equations, i.e. a local Schrödinger equation for the collective wave function and a set of Kohn-Sham equations for optimizing the normalized density at each point in the collective space. These equations reformulate the many-body problem exactly provided one is able to determine density- and collective-wave-function-dependent terms of the collective mass and potential which play a similar role to the exchange-correlation term in electronic Kohn-Sham density functional theory.

13 pages. Minor corrections, references and elements of discussion added

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Cited by in corpus (5)

• Microscopic Theory of Nuclear Fission: A Review
• Description of Induced Nuclear Fission with Skyrme Energy Functionals: I. Static Potential Energy Surfaces and Fission Fragment Properties
• Uncertainty Quantification and Propagation in Nuclear Density Functional Theory
• Exact restoration of Galilei invariance in density functional calculations with quantum Monte Carlo
• Fluctuations of collective coordinates and convexity theorems for energy surfaces