4 papers
Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals
Lexin Ding, Eduard Matito, Christian Schilling
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and t…
Ground and Excited States from Ensemble Variational Principles
Lexin Ding, Cheng-Lin Hong, Christian Schilling
The extension of the Rayleigh-Ritz variational principle to ensemble states with fixed weights lies ultimately at…
Quantum Information-Assisted Complete Active Space Optimization (QICAS)
Lexin Ding, Stefan Knecht, Christian Schilling
Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum informa…
Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
Ke Liao, Lexin Ding, Christian Schilling
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for ident…