A unified framework for functional theories of quantum systems is introduced via scopes of observables and fixed Hamiltonian parts, enabling general proofs of universal functionals, convexity, differentiability, representability, and Hohenberg-Kohn-type uniqueness across variants.
The Pauli exclusion principle and beyond
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abstract
The Pauli exclusion principle can be stated as inequality $<\psi|\rho|\psi>\le 1$ for the electron density matrix $\rho$. Nowadays it is replaced by skew symmetry of the multi-electron wave function. The replacement leads to numerous additional constraints on $\rho$, which are discussed in this letter together with their physical implications, in particular for spin magnetic moment of a multi-electron system.
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Develops a systematic relaxation of ensemble N-representability for 1RDMs with partial information, solved via generalized Horn constraints plus weighted ensemble conditions, yielding a convex polytope for excited-state DFT.
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Unified Framework for Functional Theories of Quantum Systems
A unified framework for functional theories of quantum systems is introduced via scopes of observables and fixed Hamiltonian parts, enabling general proofs of universal functionals, convexity, differentiability, representability, and Hohenberg-Kohn-type uniqueness across variants.
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Refining ensemble $N$-representability of one-body density matrices from partial information
Develops a systematic relaxation of ensemble N-representability for 1RDMs with partial information, solved via generalized Horn constraints plus weighted ensemble conditions, yielding a convex polytope for excited-state DFT.