6 papers
Unified Framework for Functional Theories of Quantum Systems
Chih-Chun Wang, Julia Liebert, Markus Penz +1
We introduce and study a unified framework for density-functional theory and its variants for quantum systems on finite-dimensional Hilbert spaces. These theories seek to reduce th…
Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
Paul G. Graf, Florian Matz, Lexin Ding +3
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed…
Solving one-body ensemble N-representability problems with spin
Julia Liebert, Federico Castillo, Jean-Philippe Labbé +2
The Pauli exclusion principle is fundamental to understanding electronic quantum systems. It namely constrains the expected occupancies of orbitals according to $0 \le…
Refining ensemble -representability of one-body density matrices from partial information
Julia Liebert, Anna O. Schouten, Irma Avdic +2
The -representability problem places fundamental constraints on reduced density matrices (RDMs) that originate from physical many-fermion quantum states. Motivated by recent dev…
Spin adaptation of the cumulant expansions of reduced density matrices
Julia Liebert, Christian Schilling, David A. Mazziotti
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-ada…
A toolbox of spin-adapted generalized Pauli constraints
Julia Liebert, Yannick Lemke, Murat Altunbulak +3
We establish a toolbox for studying and applying spin-adapted generalized Pauli constraints (GPCs) in few-electron quantum systems. By exploiting the spin symmetry of realistic …