8 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…
Operational bounds and diagnostics for coherence in energy transfer
Julia Liebert, Gregory D. Scholes
Excitation energy transfer in light-harvesting aggregates is highly efficient, yet whether quantum coherence plays an operational role in transport remains debated. A central chall…
Operational impact of quantum resources in chemical dynamics
Julia Liebert, Gregory D. Scholes
Quantum coherence and other non-classical features are widely discussed in chemical dynamics, yet it remains difficult to quantify when such resources are operationally relevant fo…
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…